Similarités

Pouvoir identifier des molécules similaires à celle que nous étudions peut permettre d'inférer certaines de ses propriétés. Il existe plusieurs façons de mesurer la similitude entre les molécules, par leur structure, leurs effets, leurs interactions pharmacologiques, etc. Vous pouvez trouver ci-dessous des molécules similaires selon divers critères et des outils que nous avons développés. Pour comprendre les limitations de ces comparaisons, il est crucial de se référer toujours à la méthodologie utilisée pour mesurer ces similitudes.Veuillez noter : Ces informations sont fournies uniquement à des fins informatives et ne doivent pas être interprétées comme des conseils médicaux.

Pour mesurer la similarité structurelle, nous utilisons la méthode Mol2vecmol2vec, qui est un réseau neuronal qui traite les molécules et les transforme en points dans l'espace, de telle sorte que les molécules avec des sous-structures chimiquement apparentées soient transformées en points proches dans l'espace.

Propriétés moléculaires

En utilisant le modèle de KGPT Deep Learning, nous prédisons plusieurs propriétés de la molécule. Les prédictions sont regroupées par l'ensemble de données utilisé pour les obtenir. Avec chaque prédiction, nous fournissons un graphique montrant la distribution des valeurs prédites sur l'ensemble d'entraînement/test/validation. Cela donne une estimation de la fiabilité du modèle.

Description: A dataset focused on predicting the inhibitory effects of molecules on the enzyme beta-secretase 1 (BACE1). BACE1 inhibition is a potential target for Alzheimer's disease treatment.
Class
TrainValTest
2.88-3.70-1.36
Description: A dataset providing insights on the ability of molecules to penetrate the blood-brain barrier. Crucial for understanding the potential of molecules as central nervous system drugs.
p_np
TrainValTest
-2.24-3.290.40
Description: This dataset deals with the FDA approval status and clinical trial toxicity of molecules. Important for understanding the safety and regulatory status of compounds.
CT_TOX
TrainValTest
-0.49-0.78-0.91
FDA_APPROVED
TrainValTest
0.53-1.27-0.50
Description: A dataset that predicts the solubility of molecules in water. Solubility is an essential property influencing bioavailability and the potential formulation of a drug.
logSolubilitylog(mol/L)
2.68
TrainValTest
Description: This dataset is centered on predicting the free energy when a molecule is dissolved in water. The energy changes can affect molecular interactions in biological systems.
freesolvkcal/mol
-0.18
TrainValTest
Description: A dataset predicting the lipophilicity of molecules. Lipophilicity is a crucial factor affecting the distribution, metabolism, and excretion of drugs in the body.
lipoAlogP
-1.48
TrainValTest
Description: This dataset gives insights into the metabolic stability of molecules. High metabolic stability often results in a longer half-life, influencing drug dosage and frequency.
low
TrainValTest
-0.17-3.50-2.88
high
TrainValTest
0.72-3.55-0.49
27 entries
12 entries
617 entries

Perspectives avancées

Nous fournissons des analyses plus avancées sur les interactions d'une molécule avec le métabolisme humain, les sites de liaison, etc.

Interaction de cette molécule avec le métabolisme

Nous utilisons un modèle d'apprentissage en profondeur pour prédire les interactions de cette molécule avec le métabolisme. Consultez la source pour comprendre la méthodologie.

Réactions qui métabolisent cette molécule
Glycosidic bond hydrolysis 3077
Enzymes: Beta-hexosaminidase subunit alpha
Ester hydrolysis 3084
Enzymes: 3-hydroxyisobutyryl-CoA hydrolase, mitochondrial
Reagents

Metabolite: InChI=1S/C4H8O3...

Oxygenation 1046
Enzymes: Beta,beta-carotene 15,15'-monooxygenase
Reagents

Metabolite: InChI=1S/C40H58...

Synthesis 3098
Enzymes: Hydroxymethylglutaryl-CoA synthase, cytoplasmic
Glycosidic bond hydrolysis 1053
Enzymes: Beta-galactosidase
Reagents
Glycosidic bond hydrolysis 1053
Enzymes: Beta-galactosidase
Reagents

Metabolite: InChI=1S/C6H12O...

Dephosphorylation or cleavage of molecule at a phosphate group 4126
Enzymes: Cancer-related nucleoside-triphosphatase
Reagents

Metabolite: InChI=1S/C12H17...

Hydrolysis of nucleotide 32
Enzymes: Cytosolic 5'-nucleotidase 1A
Hydrolysis of nucleotide 33
Enzymes: Cytosolic 5'-nucleotidase 1A
Hydrolysis of nucleotide 34
Enzymes: Cytosolic 5'-nucleotidase 1A
Hydrolysis of nucleotide 35
Enzymes: Cytosolic 5'-nucleotidase 1A
Reagents
Hydrolysis of nucleotide 36
Enzymes: Cytosolic 5'-nucleotidase 1A
Reagents
Hydrolysis of nucleotide 37
Enzymes: Cytosolic 5'-nucleotidase 1A
Reagents
Hydrolysis of nucleotide 38
Enzymes: Cytosolic 5'-nucleotidase 1A
Hydrolysis of nucleotide 39
Enzymes: Cytosolic 5'-nucleotidase 1A
Reagents

Metabolite: InChI=1S/C10H13...

Hydrolysis of nucleotide 40
Enzymes: Cytosolic 5'-nucleotidase 1A
Hydrolysis of nucleotide 41
Enzymes: Cytosolic 5'-nucleotidase 1A
Hydrolysis of nucleotide 42
Enzymes: Cytosolic 5'-nucleotidase 1A
Reagents
Hydrolysis of nucleotide 43
Enzymes: Cytosolic 5'-nucleotidase 1A
Reagents

Metabolite: InChI=1S/C11H13...

Glycosidic bond hydrolysis 1068
Enzymes: Beta-glucuronidase
Glycosidic bond hydrolysis 1070
Enzymes: Beta-glucuronidase
Reagents

Metabolite: InChI=1S/C33H42...

Dephosphorylation or cleavage of molecule at a phosphate group 4142
Enzymes: Diphosphoinositol polyphosphate phosphohydrolase 3-alpha
Reagents

Metabolite: InChI=1S/C10H18...

Dephosphorylation or cleavage of molecule at a phosphate group 4143
Enzymes: Diphosphoinositol polyphosphate phosphohydrolase 3-alpha
Reagents

Metabolite: InChI=1S/C10H17...

Glycosidic bond hydrolysis 1073
Enzymes: Beta-glucuronidase
Reagents
Dephosphorylation or cleavage of molecule at a phosphate group 4149
Enzymes: Uridine diphosphate glucose pyrophosphatase
Dephosphorylation or cleavage of molecule at a phosphate group 4152
Enzymes: 8-oxo-dGDP phosphatase NUDT18
Reagents

Metabolite: InChI=1S/C10H14...

Ester hydrolysis 2106
Enzymes: Liver carboxylesterase 1
Reagents
Ester hydrolysis 2106
Enzymes: Liver carboxylesterase 1
Ester hydrolysis 2107
Enzymes: Liver carboxylesterase 1
Ester hydrolysis 2107
Enzymes: Liver carboxylesterase 1
Ester hydrolysis 2108
Enzymes: Liver carboxylesterase 1
Reagents

Metabolite: InChI=1S/C9H12F...

Ester hydrolysis 2108
Enzymes: Liver carboxylesterase 1
Ester hydrolysis 2108
Enzymes: Liver carboxylesterase 1
Ester hydrolysis 2109
Enzymes: Liver carboxylesterase 1
Reagents

Metabolite: InChI=1S/C11H20...

Ester hydrolysis 2110
Enzymes: Liver carboxylesterase 1
Reagents

Metabolite: InChI=1S/C6H12N...

Ester hydrolysis 3137
Enzymes: HRAS-like suppressor 3
Ester hydrolysis 3141
Enzymes: HRAS-like suppressor 3
Hydrolysis of nucleotide 1095
Enzymes: 3'(2'),5'-bisphosphate nucleotidase 1
Ester hydrolysis 2119
Enzymes: S-formylglutathione hydrolase
Reagents
Ester hydrolysis 2119
Enzymes: S-formylglutathione hydrolase
Cycle formation 1096
Enzymes: ADP-ribosyl cyclase 2
Cycle formation 1096
Enzymes: ADP-ribosyl cyclase 2
Ester hydrolysis 3144
Enzymes: HRAS-like suppressor 3
Cycle formation 1097
Enzymes: ADP-ribosyl cyclase 2
Reagents

Metabolite: InChI=1S/C9H8O4...

Amide hydrolysis 1098
Enzymes: Biotinidase
Reagents
Amide hydrolysis 1099
Enzymes: Biotinidase
Amide hydrolysis 1100
Enzymes: Beta-ureidopropionase
Reagents
Ester hydrolysis 5197
Enzymes: Retinoid isomerohydrolase
Amide hydrolysis 1102
Enzymes: Beta-ureidopropionase
Reagents

Metabolite: InChI=1S/C4H9NO...

Dehydrogenation from CyProduct BTMR1338
Enzymes: UDP-glucose 6-dehydrogenase
Amide hydrolysis 3156
Enzymes: Probable imidazolonepropionase
Dephosphorylation or cleavage of molecule at a phosphate group 2146
Enzymes: Fructose-1,6-bisphosphatase 1
Ester hydrolysis 99
Enzymes: 6-phosphogluconolactonase
Dephosphorylation or cleavage of molecule at a phosphate group 2147
Enzymes: Fructose-1,6-bisphosphatase 1
Synthesis 1125
Enzymes: C-1-tetrahydrofolate synthase, cytoplasmic
Carboxylation 6245
Enzymes: Vitamin K-dependent gamma-carboxylase
Reagents

Metabolite: InChI=1S/C31H48...

Dephosphorylation or cleavage of molecule at a phosphate group 102
Enzymes: 7,8-dihydro-8-oxoguanine triphosphatase
Reagents

Metabolite: InChI=1S/C10H14...

Carboxylation 6247
Enzymes: Vitamin K-dependent gamma-carboxylase
Reagents

Metabolite: InChI=1S/C21H26...

Ester hydrolysis 105
Enzymes: Arylacetamide deacetylase
Reagents

Metabolite: InChI=1S/C47H68...

Reduction from CyProduct BTMR1343
Enzymes: Vitamin K epoxide reductase complex subunit 1
Reagents

Metabolite: InChI=1S/C31H46...

Reduction from CyProduct BTMR1343
Enzymes: Vitamin K epoxide reductase complex subunit 1
Ether hydrolysis 5228
Enzymes: Putative adenosylhomocysteinase 2
Amide hydrolysis 6252
Enzymes: Pantetheinase
Amide hydrolysis 6252
Enzymes: Pantetheinase
Ether hydrolysis 5229
Enzymes: Putative adenosylhomocysteinase 2
Reagents

Metabolite: InChI=1S/C4H9NO...

Synthesis 110
Enzymes: Alpha-aminoadipic semialdehyde synthase, mitochondrial
Synthesis 111
Enzymes: Alpha-aminoadipic semialdehyde synthase, mitochondrial
Synthesis 111
Enzymes: Alpha-aminoadipic semialdehyde synthase, mitochondrial
Reagents

Metabolite: InChI=1S/C6H11N...

Hydrolysis of bond 2162
Enzymes: Fumarylacetoacetase
Hydrolysis of bond 2162
Enzymes: Fumarylacetoacetase
Dehydrogenation from CyProduct BTMR1338
Enzymes: Sarcosine dehydrogenase, mitochondrial
Dehydrogenation from CyProduct BTMR1338
Enzymes: Sarcosine dehydrogenase, mitochondrial
Glycosidic bond hydrolysis 3187
Enzymes: Hyaluronidase-1
Reagents

Metabolite: InChI=1S/C8H15N...

Amide hydrolysis 2164
Enzymes: Fatty-acid amide hydrolase 1
Reagents
Amide hydrolysis 2165
Enzymes: Fatty-acid amide hydrolase 1
Synthesis 5239
Enzymes: S-acyl fatty acid synthase thioesterase, medium chain
Oxidation from CyProduct BTMR1330
Enzymes: D-amino-acid oxidase
Oxidation from CyProduct BTMR1330
Enzymes: D-amino-acid oxidase
Reagents

Metabolite: InChI=1S/C5H9NO...

Synthesis 5241
Enzymes: S-acyl fatty acid synthase thioesterase, medium chain
Reagents
Ether hydrolysis 3196
Enzymes: Epoxide hydrolase 1
Oxidation from CyProduct BTMR1330
Enzymes: D-amino-acid oxidase
Reagents

Metabolite: InChI=1S/C16H18...

Dehydrogenation from CyProduct BTMR1338
Enzymes: Xanthine dehydrogenase/oxidase
Hydrolysis of bond 2173
Enzymes: Acylpyruvase FAHD1, mitochondrial
Reagents
Ether hydrolysis 3197
Enzymes: Epoxide hydrolase 1
Reagents

Metabolite: InChI=1S/C10H10...

Oxidation from CyProduct BTMR1330
Enzymes: D-aspartate oxidase
Dehydrogenation from CyProduct BTMR1338
Enzymes: Xanthine dehydrogenase/oxidase
Reagents
Ether hydrolysis 3199
Enzymes: Epoxide hydrolase 1
Reagents

Metabolite: InChI=1S/C10H9N...

Ether hydrolysis 3200
Enzymes: Epoxide hydrolase 1
Reagents

Metabolite: InChI=1S/C6H7Br...

Oxidation from CyProduct BTMR1330
Enzymes: L-amino-acid oxidase
Ether hydrolysis 3201
Enzymes: Epoxide hydrolase 1
Reagents

Metabolite: InChI=1S/C6H7Br...

Oxidation from CyProduct BTMR1330
Enzymes: L-amino-acid oxidase
Reagents

Metabolite: InChI=1S/C11H9N...

Dehydrogenation from CyProduct BTMR1338
Enzymes: Xanthine dehydrogenase/oxidase
Reagents

Metabolite: InChI=1S/C6H6N4...

Ether hydrolysis 3202
Enzymes: Epoxide hydrolase 1
Reagents

Metabolite: InChI=1S/C20H14...

Oxidation from CyProduct BTMR1330
Enzymes: L-amino-acid oxidase
Dehydrogenation from CyProduct BTMR1338
Enzymes: Xanthine dehydrogenase/oxidase
Reagents

Metabolite: InChI=1S/C7H8N4...

Ether hydrolysis 3203
Enzymes: Epoxide hydrolase 1
Reagents

Metabolite: InChI=1S/C17H14...

Oxidation from CyProduct BTMR1330
Enzymes: L-amino-acid oxidase
Dehydrogenation from CyProduct BTMR1338
Enzymes: Xanthine dehydrogenase/oxidase
Reagents

Metabolite: InChI=1S/C7H8N4...

Ether hydrolysis 3204
Enzymes: Epoxide hydrolase 1
Reagents

Metabolite: InChI=1S/C20H18...

Oxidation from CyProduct BTMR1330
Enzymes: L-amino-acid oxidase
Dehydrogenation from CyProduct BTMR1338
Enzymes: Xanthine dehydrogenase/oxidase
Reagents

Metabolite: InChI=1S/C6H6N4...

Ether hydrolysis 3205
Enzymes: Epoxide hydrolase 1
Reagents

Metabolite: InChI=1S/C20H18...

Dehydrogenation from CyProduct BTMR1338
Enzymes: Xanthine dehydrogenase/oxidase
Reagents

Metabolite: InChI=1S/C5H4N4...

Hydrolysis of nucleotide 1158
Enzymes: Soluble calcium-activated nucleotidase 1
Deamination 135
Enzymes: DNA dC->dU-editing enzyme APOBEC-3G
Hydrolysis of nucleotide 1159
Enzymes: Soluble calcium-activated nucleotidase 1
Ether hydrolysis 3207
Enzymes: Bifunctional epoxide hydrolase 2
Reagents

Metabolite: InChI=1S/C18H36...

Non-hydrolytic bond cleavage (or its reversal) 5255
Enzymes: Selenocysteine lyase
Reagents

Metabolite: InChI=1S/CH4Se/...

Lipid (ester bond) hydrolysis 137
Enzymes: Monoacylglycerol lipase ABHD12
Reagents
Ether hydrolysis 3209
Enzymes: Bifunctional epoxide hydrolase 2
Reagents

Metabolite: InChI=1S/C20H34...

Ether hydrolysis 3210
Enzymes: Bifunctional epoxide hydrolase 2
Reagents

Metabolite: InChI=1S/C20H34...

Synthesis 2187
Enzymes: Fatty acid synthase
Ether hydrolysis 3211
Enzymes: Bifunctional epoxide hydrolase 2
Reagents

Metabolite: InChI=1S/C20H34...

Ether hydrolysis 3212
Enzymes: Bifunctional epoxide hydrolase 2
Reagents

Metabolite: InChI=1S/C20H34...

Ester hydrolysis 141
Enzymes: Mycophenolic acid acyl-glucuronide esterase, mitochondrial
Oxidation from CyProduct BTMR1330
Enzymes: Amiloride-sensitive amine oxidase [copper-containing]
Oxidation from CyProduct BTMR1330
Enzymes: Amiloride-sensitive amine oxidase [copper-containing]
Oxidation from CyProduct BTMR1330
Enzymes: Amiloride-sensitive amine oxidase [copper-containing]
Dephosphorylation or cleavage of molecule at a phosphate group 5269
Enzymes: Phosphoserine phosphatase
Dephosphorylation or cleavage of molecule at a phosphate group 3223
Enzymes: Type I inositol 1,4,5-trisphosphate 5-phosphatase
Reagents

Metabolite: InChI=1S/C6H14O...

Dephosphorylation or cleavage of molecule at a phosphate group 3224
Enzymes: Type I inositol 1,4,5-trisphosphate 5-phosphatase
Deamination 1188
Enzymes: Cytidine deaminase
Reagents

Metabolite: InChI=1S/C9H11F...

Synthesis 2215
Enzymes: Fatty acid synthase
Glycosidic bond hydrolysis 3248
Enzymes: Alpha-L-iduronidase
Reagents

Metabolite: InChI=1S/C6H10O...

Lipid (ester bond) hydrolysis 1206
Enzymes: Bile salt-activated lipase
Dehydrogenation from CyProduct BTMR1338
Enzymes: Inosine-5'-monophosphate dehydrogenase 1
Dehydrogenation from CyProduct BTMR1338
Enzymes: Inosine-5'-monophosphate dehydrogenase 1
Dephosphorylation or cleavage of molecule at a phosphate group 3262
Enzymes: Inositol monophosphatase 1
Peptide hydrolysis 193
Enzymes: Angiotensin-converting enzyme 2
Amide hydrolysis 194
Enzymes: Alkaline ceramidase 1
Reagents
Amide hydrolysis 196
Enzymes: Alkaline ceramidase 1
Reagents
Amide hydrolysis 197
Enzymes: Alkaline ceramidase 1
Reagents

Metabolite: InChI=1S/C18H39...

Ester hydrolysis 203
Enzymes: Acetylcholinesterase
Dephosphorylation or cleavage of molecule at a phosphate group 3284
Enzymes: Type I inositol 3,4-bisphosphate 4-phosphatase
Reagents

Metabolite: InChI=1S/C6H13O...

Non-hydrolytic bond cleavage (or its reversal) 1238
Enzymes: Cystathionine gamma-lyase
Non-hydrolytic bond cleavage (or its reversal) 1238
Enzymes: Cystathionine gamma-lyase
Non-hydrolytic bond cleavage (or its reversal) 1240
Enzymes: Cystathionine gamma-lyase
Reagents

Metabolite: InChI=1S/C3H7NO...

Non-hydrolytic bond cleavage (or its reversal) 1242
Enzymes: Cystathionine gamma-lyase
Glycosidic bond hydrolysis 2268
Enzymes: Plasma alpha-L-fucosidase
Reagents
Ester hydrolysis 5340
Enzymes: Sialate O-acetylesterase
Reagents
Ester hydrolysis 221
Enzymes: Acyl-coenzyme A thioesterase 1
Reagents

Metabolite: InChI=1S/C20H40...

Dephosphorylation or cleavage of molecule at a phosphate group 3294
Enzymes: Inositol polyphosphate 1-phosphatase
Reagents

Metabolite: InChI=1S/C6H13O...

Dephosphorylation or cleavage of molecule at a phosphate group 3295
Enzymes: Inositol polyphosphate 1-phosphatase
Ester hydrolysis 225
Enzymes: Acyl-coenzyme A thioesterase 1
Reagents
Ester hydrolysis 226
Enzymes: Acyl-coenzyme A thioesterase 1
Ester hydrolysis 227
Enzymes: Acyl-coenzyme A thioesterase 1
Ester hydrolysis 228
Enzymes: Acyl-coenzyme A thioesterase 1
Dephosphorylation or cleavage of molecule at a phosphate group 3314
Enzymes: Inosine triphosphate pyrophosphatase
Dephosphorylation or cleavage of molecule at a phosphate group 3317
Enzymes: Inosine triphosphate pyrophosphatase
Reagents

Metabolite: InChI=1S/C10H13...

Oxidation from CyProduct BTMR1330
Enzymes: Spermine oxidase
Oxidation from CyProduct BTMR1330
Enzymes: Spermine oxidase
Dephosphorylation or cleavage of molecule at a phosphate group 3318
Enzymes: Inosine triphosphate pyrophosphatase
Ester hydrolysis 255
Enzymes: Acyl-coenzyme A thioesterase 8
Amidine hydrolysis 5382
Enzymes: Agmatinase, mitochondrial
Amidine hydrolysis 5382
Enzymes: Agmatinase, mitochondrial
Reagents
Desulfation 5390
Enzymes: N-sulphoglucosamine sulphohydrolase
Dehydrogenation from CyProduct BTMR1338
Enzymes: Succinate-semialdehyde dehydrogenase, mitochondrial
Synthesis 1317
Enzymes: Citrate synthase, mitochondrial
Ester hydrolysis 1321
Enzymes: Carboxymethylenebutenolidase homolog
Reagents

Metabolite: InChI=1S/C6H6O5...

Ester hydrolysis 1322
Enzymes: Carboxymethylenebutenolidase homolog
Reagents

Metabolite: InChI=1S/C5H6O3...

Ester hydrolysis 1323
Enzymes: Carboxymethylenebutenolidase homolog
Reagents

Metabolite: InChI=1S/C6H5Cl...

Ester hydrolysis 1324
Enzymes: Carboxymethylenebutenolidase homolog
Reagents

Metabolite: InChI=1S/C6H4Cl...

Ester hydrolysis 1328
Enzymes: Carboxymethylenebutenolidase homolog
Reagents

Metabolite: InChI=1S/C6H3Cl...

Dephosphorylation or cleavage of molecule at a phosphate group 2352
Enzymes: Glucose-6-phosphatase 2
Reagents

Metabolite: InChI=1S/C6H12O...

Ester hydrolysis 1329
Enzymes: Carboxymethylenebutenolidase homolog
Reagents

Metabolite: InChI=1S/C7H7Cl...

Ester hydrolysis 1330
Enzymes: Carboxymethylenebutenolidase homolog
Reagents

Metabolite: InChI=1S/C7H7Cl...

Oxidation from CyProduct BTMR1330
Enzymes: Peroxisomal N(1)-acetyl-spermine/spermidine oxidase
Reagents

Metabolite: InChI=1S/C5H9NO...

Oxidation from CyProduct BTMR1330
Enzymes: Peroxisomal N(1)-acetyl-spermine/spermidine oxidase
Reagents

Metabolite: InChI=1S/C9H21N...

Oxidation from CyProduct BTMR1330
Enzymes: Peroxisomal N(1)-acetyl-spermine/spermidine oxidase
Reagents

Metabolite: InChI=1S/C6H11N...

Desulfation 5440
Enzymes: Steryl-sulfatase
Amide hydrolysis 325
Enzymes: Aminoacylase-1
Reagents
Amide hydrolysis 3397
Enzymes: Kynurenine formamidase
Reagents
Amide hydrolysis 326
Enzymes: Aspartoacylase
Amide hydrolysis 3398
Enzymes: Kynurenine formamidase
Amide hydrolysis 3399
Enzymes: Kynurenine formamidase
Dephosphorylation or cleavage of molecule at a phosphate group 334
Enzymes: Acylphosphatase-1
Deamination 341
Enzymes: Adenosine deaminase
Reagents

Metabolite: InChI=1S/C10H12...

Alkylation/arylation 1372
Enzymes: Protoheme IX farnesyltransferase, mitochondrial
Reagents

Metabolite: InChI=1S/C49H60...

Glycosidic bond hydrolysis 2402
Enzymes: Neutral alpha-glucosidase C
Reagents
Hydrolysis of bond 3428
Enzymes: Kynureninase
Hydrolysis of bond 3429
Enzymes: Kynureninase
Hydrolysis of bond 3430
Enzymes: Kynureninase
Reagents

Metabolite: InChI=1S/C8H7NO...

Hydroxylation from CyProduct BTMR1328
Enzymes: Steroid 17-alpha-hydroxylase/17,20 lyase
Reagents

Metabolite: InChI=1S/C21H30...

Glycosidic bond hydrolysis 2411
Enzymes: Cytosolic beta-glucosidase
Glycosidic bond hydrolysis 2416
Enzymes: Cytosolic beta-glucosidase
Glycosidic bond hydrolysis 2417
Enzymes: Cytosolic beta-glucosidase
Reagents

Metabolite: InChI=1S/C8H7NO...

Glycosidic bond hydrolysis 2418
Enzymes: Cytosolic beta-glucosidase
Reagents

Metabolite: InChI=1S/C5H9NO...

Glycosidic bond hydrolysis 2419
Enzymes: Cytosolic beta-glucosidase
Oxidation from CyProduct BTMR1330
Enzymes: Prenylcysteine oxidase 1
Reagents

Metabolite: InChI=1S/C15H24...

Hydrolysis of bond 2425
Enzymes: GTP cyclohydrolase 1
Reagents

Metabolite: InChI=1S/C10H18...

Hydrolysis of bond 2426
Enzymes: GTP cyclohydrolase 1
Reagents

Metabolite: InChI=1S/C9H18N...

Hydrolysis of bond 2427
Enzymes: GTP cyclohydrolase 1
Reagents

Metabolite: InChI=1S/C9H18N...

Dephosphorylation or cleavage of molecule at a phosphate group 2449
Enzymes: Glycerophosphodiester phosphodiesterase 1
Dephosphorylation or cleavage of molecule at a phosphate group 2452
Enzymes: Glycerophosphoinositol inositolphosphodiesterase GDPD2
Reagents

Metabolite: InChI=1S/C6H13O...

Hydroxylation from CyProduct BTMR1328
Enzymes: Vitamin D 25-hydroxylase
Lipid (ester bond) hydrolysis 3489
Enzymes: Pancreatic lipase-related protein 2
Reagents

Metabolite: InChI=1S/C9H18O...

Ether hydrolysis 3499
Enzymes: Leukotriene A-4 hydrolase
Reagents
Oxidation from CyProduct BTMR1330
Enzymes: Aldehyde oxidase
Reagents

Metabolite: InChI=1S/C8H9NO...

Oxidation from CyProduct BTMR1330
Enzymes: Aldehyde oxidase
Oxidation from CyProduct BTMR1330
Enzymes: Aldehyde oxidase
Oxidation from CyProduct BTMR1330
Enzymes: Aldehyde oxidase
Reagents

Metabolite: InChI=1S/C18H14...

Oxidation from CyProduct BTMR1330
Enzymes: Aldehyde oxidase
Glycosidic bond hydrolysis 448
Enzymes: [Protein ADP-ribosylarginine] hydrolase
Dephosphorylation or cleavage of molecule at a phosphate group 449
Enzymes: Manganese-dependent ADP-ribose/CDP-alcohol diphosphatase
Dephosphorylation or cleavage of molecule at a phosphate group 449
Enzymes: Manganese-dependent ADP-ribose/CDP-alcohol diphosphatase
Dephosphorylation or cleavage of molecule at a phosphate group 450
Enzymes: Manganese-dependent ADP-ribose/CDP-alcohol diphosphatase
Glycosidic bond hydrolysis 461
Enzymes: Alpha-galactosidase A
Phosphorylation 2510
Enzymes: Bifunctional UDP-N-acetylglucosamine 2-epimerase/N-acetylmannosamine kinase
Reagents

Metabolite: InChI=1S/C8H15N...

Phosphorylation 2510
Enzymes: Bifunctional UDP-N-acetylglucosamine 2-epimerase/N-acetylmannosamine kinase
Glycosidic bond hydrolysis 464
Enzymes: Alpha-galactosidase A
Reagents

Metabolite: InChI=1S/C6H12O...

Lipid (ester bond) hydrolysis 3536
Enzymes: 60 kDa lysophospholipase
Glycosidic bond hydrolysis 465
Enzymes: Alpha-galactosidase A
Synthesis 1490
Enzymes: Carbamoyl-phosphate synthase [ammonia], mitochondrial
Glycosidic bond hydrolysis 469
Enzymes: Alpha-galactosidase A
Reagents
Ester hydrolysis 2518
Enzymes: Hydroxyacylglutathione hydrolase, mitochondrial
Deamination 2524
Enzymes: Glutaminase kidney isoform, mitochondrial
Reagents

Metabolite: InChI=1S/C5H9NO...

Ester hydrolysis 3556
Enzymes: Acyl-protein thioesterase 1
Reagents

Metabolite: InChI=1S/C5H14N...

Dehydrogenation from CyProduct BTMR1338
Enzymes: Dimethylglycine dehydrogenase, mitochondrial
Methylation 2550
Enzymes: Serine hydroxymethyltransferase, cytosolic
Dephosphorylation or cleavage of molecule at a phosphate group 4601
Enzymes: Phosphoglycolate phosphatase
Not applicable (not enzyme but related to enzymatic process) 4602
Enzymes: Peptidoglycan recognition protein 1
Reagents

Metabolite: InChI=1S/C11H19...

Dephosphorylation or cleavage of molecule at a phosphate group 1538
Enzymes: m7GpppX diphosphatase
Reagents

Metabolite: InChI=1S/C11H16...

Alkylation/arylation 3587
Enzymes: Methionine adenosyltransferase 2 subunit beta
Reagents

Metabolite: InChI=1S/C15H22...

Deamination 1540
Enzymes: Deoxycytidylate deaminase
Dephosphorylation or cleavage of molecule at a phosphate group 1541
Enzymes: dCTP pyrophosphatase 1
Lipid (ester bond) hydrolysis 4613
Enzymes: Phosphatidylinositol-glycan-specific phospholipase D
Reagents

Metabolite: InChI=1S/C12H23...

Dephosphorylation or cleavage of molecule at a phosphate group 5637
Enzymes: Thiamine-triphosphatase
Dephosphorylation or cleavage of molecule at a phosphate group 4619
Enzymes: Pyridoxal phosphate phosphatase PHOSPHO2
Reagents

Metabolite: InChI=1S/C8H9NO...

Amidine hydrolysis 1549
Enzymes: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1
Amidine hydrolysis 1549
Enzymes: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1
Reagents
Dehydrogenation from CyProduct BTMR1338
Enzymes: Retinal dehydrogenase 1
Dehydrogenation from CyProduct BTMR1338
Enzymes: Retinal dehydrogenase 1
Reagents

Metabolite: InChI=1S/C20H28...

Dehydrogenation from CyProduct BTMR1338
Enzymes: Retinal dehydrogenase 1
Reagents

Metabolite: InChI=1S/C20H28...

Dehydrogenation from CyProduct BTMR1338
Enzymes: Aldehyde dehydrogenase family 1 member A3
Dehydrogenation from CyProduct BTMR1338
Enzymes: Aldehyde dehydrogenase family 1 member A3
Dehydrogenation from CyProduct BTMR1338
Enzymes: Aldehyde dehydrogenase family 1 member A3
Dehydrogenation from CyProduct BTMR1338
Enzymes: Aldehyde dehydrogenase family 1 member A3
Dehydrogenation from CyProduct BTMR1338
Enzymes: Aldehyde dehydrogenase family 1 member A3
Dephosphorylation or cleavage of molecule at a phosphate group 4662
Enzymes: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-1
Reagents

Metabolite: InChI=1S/C6H15O...

Dehydrogenation from CyProduct BTMR1338
Enzymes: Aldehyde dehydrogenase family 1 member A3
Synthesis 3640
Enzymes: S-adenosylmethionine synthase isoform type-1
Dehydrogenation from CyProduct BTMR1338
Enzymes: Aldehyde dehydrogenase family 1 member A3
Dehydrogenation from CyProduct BTMR1338
Enzymes: Aldehyde dehydrogenase family 1 member A3
Reagents

Metabolite: InChI=1S/C7H15C...

Dehydrogenation from CyProduct BTMR1338
Enzymes: Aldehyde dehydrogenase family 1 member A3
Reagents

Metabolite: InChI=1S/C10H11...

Dehydrogenation from CyProduct BTMR1338
Enzymes: Aldehyde dehydrogenase X, mitochondrial
Dehydrogenation from CyProduct BTMR1338
Enzymes: Aldehyde dehydrogenase X, mitochondrial
Dehydrogenation from CyProduct BTMR1338
Enzymes: Aldehyde dehydrogenase X, mitochondrial
Dehydrogenation from CyProduct BTMR1338
Enzymes: Aldehyde dehydrogenase X, mitochondrial
Dehydrogenation from CyProduct BTMR1338
Enzymes: Aldehyde dehydrogenase X, mitochondrial
Dehydrogenation from CyProduct BTMR1338
Enzymes: Aldehyde dehydrogenase X, mitochondrial
Reagents

Metabolite: InChI=1S/C7H15N...

Dehydrogenation from CyProduct BTMR1338
Enzymes: Aldehyde dehydrogenase X, mitochondrial
Dehydrogenation from CyProduct BTMR1338
Enzymes: Aldehyde dehydrogenase X, mitochondrial
Dehydrogenation from CyProduct BTMR1338
Enzymes: Aldehyde dehydrogenase X, mitochondrial
Reagents

Metabolite: InChI=1S/C21H32...

Dehydrogenation from CyProduct BTMR1338
Enzymes: Aldehyde dehydrogenase X, mitochondrial
Dehydrogenation from CyProduct BTMR1338
Enzymes: Aldehyde dehydrogenase X, mitochondrial
Reagents

Metabolite: InChI=1S/C3H3Cl...

Dehydrogenation from CyProduct BTMR1338
Enzymes: Aldehyde dehydrogenase X, mitochondrial
Reagents

Metabolite: InChI=1S/C3H3Cl...

Dehydrogenation from CyProduct BTMR1338
Enzymes: Aldehyde dehydrogenase X, mitochondrial
Dehydrogenation from CyProduct BTMR1338
Enzymes: Aldehyde dehydrogenase X, mitochondrial
Reagents

Metabolite: InChI=1S/C10H14...

Redox reaction 1644
Enzymes: Peroxisomal multifunctional enzyme type 2
Reagents

Metabolite: InChI=1S/C48H80...

Oxidation from CyProduct BTMR1330
Enzymes: Pyridoxine-5'-phosphate oxidase
Dehydrogenation from CyProduct BTMR1338
Enzymes: Delta-1-pyrroline-5-carboxylate dehydrogenase, mitochondrial
Dehydrogenation from CyProduct BTMR1338
Enzymes: Alpha-aminoadipic semialdehyde dehydrogenase
Reagents

Metabolite: InChI=1S/C6H11N...

Dehydrogenation from CyProduct BTMR1338
Enzymes: Alpha-aminoadipic semialdehyde dehydrogenase
Dephosphorylation or cleavage of molecule at a phosphate group 3764
Enzymes: Multiple inositol polyphosphate phosphatase 1
Ester hydrolysis 4806
Enzymes: Serum paraoxonase/arylesterase 1
Reagents

Metabolite: InChI=1S/C4H11O...

Ester hydrolysis 4806
Enzymes: Serum paraoxonase/arylesterase 1
Ester hydrolysis 4807
Enzymes: Serum paraoxonase/arylesterase 1
Reagents

Metabolite: InChI=1S/C4H11O...

Ester hydrolysis 4808
Enzymes: Serum paraoxonase/arylesterase 1
Dehydrogenation from CyProduct BTMR1338
Enzymes: Methylmalonate-semialdehyde dehydrogenase [acylating], mitochondrial
Reagents

Metabolite: InChI=1S/C24H40...

Dephosphorylation or cleavage of molecule at a phosphate group 1751
Enzymes: Dolichyldiphosphatase 1
Reagents

Metabolite: InChI=1S/C100H1...

Dephosphorylation or cleavage of molecule at a phosphate group 4836
Enzymes: Tartrate-resistant acid phosphatase type 5
Reduction from CyProduct BTMR1343
Enzymes: Mitochondrial peptide methionine sulfoxide reductase
Dephosphorylation or cleavage of molecule at a phosphate group 4851
Enzymes: Alkaline phosphatase, placental type
Ester hydrolysis 4880
Enzymes: Protein phosphatase methylesterase 1
Reagents
Amide hydrolysis 1811
Enzymes: Dihydropyrimidinase
Reagents

Metabolite: InChI=1S/C4H8N2...

Amide hydrolysis 1812
Enzymes: Dihydropyrimidinase
Reagents

Metabolite: InChI=1S/C5H10N...

Amide hydrolysis 1813
Enzymes: Dihydropyrimidinase
Reagents

Metabolite: InChI=1S/C4H7FN...

Hydrolysis of bond 807
Enzymes: Probable allantoicase
Reagents

Metabolite: InChI=1S/C3H6N2...

Amide hydrolysis 3882
Enzymes: Putative N-acetylglucosamine-6-phosphate deacetylase
Peptide hydrolysis 817
Enzymes: Cytosol aminopeptidase
Glycosidic bond hydrolysis 825
Enzymes: Alpha-N-acetylglucosaminidase
Reagents

Metabolite: InChI=1S/C8H15N...

Dephosphorylation or cleavage of molecule at a phosphate group 4923
Enzymes: Protein prune homolog
Oxidation from CyProduct BTMR1330
Enzymes: Retina-specific copper amine oxidase
Oxidation from CyProduct BTMR1330
Enzymes: Retina-specific copper amine oxidase
Oxidation from CyProduct BTMR1330
Enzymes: Retina-specific copper amine oxidase
Oxidation from CyProduct BTMR1330
Enzymes: Retina-specific copper amine oxidase
Oxidation from CyProduct BTMR1330
Enzymes: Retina-specific copper amine oxidase
Reagents

Metabolite: InChI=1S/C5H11N...

Oxidation from CyProduct BTMR1330
Enzymes: Amine oxidase [flavin-containing] A
Oxidation from CyProduct BTMR1330
Enzymes: Amine oxidase [flavin-containing] A
Oxidation from CyProduct BTMR1330
Enzymes: Amine oxidase [flavin-containing] A
Oxidation from CyProduct BTMR1330
Enzymes: Amine oxidase [flavin-containing] A
Oxidation from CyProduct BTMR1330
Enzymes: Amine oxidase [flavin-containing] A
Oxidation from CyProduct BTMR1330
Enzymes: Amine oxidase [flavin-containing] A
Oxidation from CyProduct BTMR1330
Enzymes: Amine oxidase [flavin-containing] A
Oxidation from CyProduct BTMR1330
Enzymes: Amine oxidase [flavin-containing] A
Reagents

Metabolite: InChI=1S/C9H7NO...

Oxidation from CyProduct BTMR1330
Enzymes: Amine oxidase [flavin-containing] A
Reagents

Metabolite: InChI=1S/C18H14...

Dehydrogenation from CyProduct BTMR1338
Enzymes: Trifunctional enzyme subunit alpha, mitochondrial
Reagents

Metabolite: InChI=1S/C25H42...

Synthesis 4977
Enzymes: 6-pyruvoyl tetrahydrobiopterin synthase
Reagents

Metabolite: InChI=1S/C7H9N5...

Synthesis 4977
Enzymes: 6-pyruvoyl tetrahydrobiopterin synthase
Dehydrogenation from CyProduct BTMR1338
Enzymes: Trifunctional enzyme subunit alpha, mitochondrial
Dehydrogenation from CyProduct BTMR1338
Enzymes: Trifunctional enzyme subunit alpha, mitochondrial
Reagents

Metabolite: InChI=1S/C27H44...

Dephosphorylation or cleavage of molecule at a phosphate group 892
Enzymes: Bis(5'-nucleosyl)-tetraphosphatase [asymmetrical]
Reagents
Ligation 4988
Enzymes: Trifunctional purine biosynthetic protein adenosine-3
Dephosphorylation or cleavage of molecule at a phosphate group 894
Enzymes: Bis(5'-nucleosyl)-tetraphosphatase [asymmetrical]
Reagents

Metabolite: InChI=1S/C10H15...

Synthesis 4990
Enzymes: Phosphoribosylformylglycinamidine synthase
Transfer of one-carbon group 4999
Enzymes: Bifunctional purine biosynthesis protein PURH
Reagents
Ligation 5015
Enzymes: CAD protein
Reagents
Synthesis 5019
Enzymes: CTP synthase 1
Reagents
Synthesis 932
Enzymes: Asparagine synthetase [glutamine-hydrolyzing]
Reagents
Amide hydrolysis 934
Enzymes: N(4)-(beta-N-acetylglucosaminyl)-L-asparaginase
Reagents

Metabolite: InChI=1S/C8H16N...

Synthesis 2994
Enzymes: GMP synthase [glutamine-hydrolyzing]
Ester hydrolysis 5045
Enzymes: Regucalcin
Ester hydrolysis 5046
Enzymes: Regucalcin
Reagents

Metabolite: InChI=1S/C6H12O...

Ester hydrolysis 5047
Enzymes: Regucalcin
Reagents

Metabolite: InChI=1S/C6H12O...

Reduction from CyProduct BTMR1343
Enzymes: Ribonucleoside-diphosphate reductase large subunit
Reduction from CyProduct BTMR1343
Enzymes: Ribonucleoside-diphosphate reductase large subunit
Reagents

Metabolite: InChI=1S/C27H49...

Dephosphorylation or cleavage of molecule at a phosphate group 2008
Enzymes: Enolase-phosphatase E1
Dephosphorylation or cleavage of molecule at a phosphate group 2011
Enzymes: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1
Reagents

Metabolite: InChI=1S/C11H15...

Dephosphorylation or cleavage of molecule at a phosphate group 2012
Enzymes: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1
Reagents

Metabolite: InChI=1S/C17H21...

Dephosphorylation or cleavage of molecule at a phosphate group 2013
Enzymes: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1
Dephosphorylation or cleavage of molecule at a phosphate group 2015
Enzymes: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1
Reagents

Metabolite: InChI=1S/C11H14...

Dephosphorylation or cleavage of molecule at a phosphate group 2016
Enzymes: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1
Dephosphorylation or cleavage of molecule at a phosphate group 2029
Enzymes: Ectonucleotide pyrophosphatase/phosphodiesterase family member 6
Dephosphorylation or cleavage of molecule at a phosphate group 3053
Enzymes: Pseudouridine-5'-monophosphatase
Reagents

Metabolite: InChI=1S/C9H12N...

Deamination 3061
Enzymes: Porphobilinogen deaminase
Reagents

Metabolite: InChI=1S/C40H46...

Dephosphorylation or cleavage of molecule at a phosphate group 2041
Enzymes: Ectonucleoside triphosphate diphosphohydrolase 1
Reagents

Metabolite: InChI=1S/C10H14...

Dephosphorylation or cleavage of molecule at a phosphate group 2043
Enzymes: Ectonucleoside triphosphate diphosphohydrolase 1
Dephosphorylation or cleavage of molecule at a phosphate group 2044
Enzymes: Ectonucleoside triphosphate diphosphohydrolase 1
Reagents

Metabolite: InChI=1S/C10H16...