Compounds.

Similitudes

Voici une série de comparaisons visant à comprendre les propriétés de ce composé. Ce site est encore très expérimental et fait l'objet d'un développement actif. Veuillez vous référer à notre série d'articles d'articles pour bien comprendre notre approche et ses limites. Ces informations sont données à titre indicatif et ne doivent pas être interprétées comme des conseils médicaux.

Composés les plus similaires sur le plan structurel. Le pourcentage est une mesure de la similitude structurelle de ces molécules, qui est souvent fortement corrélée à leurs effets.

1

PD-135111

Vérifier sur drugmap

2

2-(2-(pyrrolidin-1-y...

Vérifier sur drugmap

3

1-(2-methoxyphenethy...

Vérifier sur drugmap

4

GSK1004723

Vérifier sur drugmap

49.1%

5

PD-157667

Vérifier sur drugmap

49.0%

6

1-(4-p-Tolyl-butyl)-...

Vérifier sur drugmap

49.0%

7

NPP

N-Phenethyl-4-piperi...

49.0%

8

1,6-bis(4-(3-chlorop...

Vérifier sur drugmap

49.0%

9

1-(2-(naphthalen-2-y...

Vérifier sur drugmap

49.0%

10

Dapiprazole

Vérifier sur drugmap

49.0%

11

(R)-4-(2-(2-methylpy...

Vérifier sur drugmap

(R)-4-(2-(2-methylpy...

Vérifier sur drugmap

49.0%

12

(R)-3-(2-(2-methylpy...

Vérifier sur drugmap

49.0%

13

WAY-100635

WAY-100635

WAY-100635

49.0%

14

2-(2-(pyrrolidin-1-y...

Vérifier sur drugmap

49.0%

15

PD-135385

Vérifier sur drugmap

PD-135385

Vérifier sur drugmap

PD-135385

Vérifier sur drugmap

49.0%

16

1,6-bis(4-phenylpipe...

Vérifier sur drugmap

49.0%

17

2-(3-Piperidin-1-yl-...

Vérifier sur drugmap

49.0%

18

1-benzylpiperidine h...

Vérifier sur drugmap

49.0%

19

PD-158771

Vérifier sur drugmap

49.0%

20

PD-135540

Vérifier sur drugmap

49.0%

21

(R)-2-(2-(2-methylpy...

Vérifier sur drugmap

(R)-2-(2-(2-methylpy...

Vérifier sur drugmap

49.0%

22

1-(2-p-tolyl-ethyl)-...

Vérifier sur drugmap

49.0%

23

1,6-bis(4-(pyridin-2...

Vérifier sur drugmap

49.0%

24

5-phenyl-2-(4-(piper...

Vérifier sur drugmap

49.0%

25

1-(2-m-tolyl-ethyl)-...

Vérifier sur drugmap

48.9%

26

5-ethyl-2-(2-(pyrrol...

Vérifier sur drugmap

48.9%

27

Phenylethylpyrrolidi...

Vérifier sur wiki

48.9%

28

pip-PEA

48.9%

29

4-(2-(pyrrolidin-1-y...

Vérifier sur drugmap

48.7%

30

2-(2-(pyrrolidin-1-y...

Vérifier sur drugmap

0.0%
Similitudes calculées sur la base des affinités des molécules avec le site de fixation des protéines sélectionnées.
- List of compounds which have the most similar docking sites affinities and have also high dopamine receptor interactions, but now using addictive data predicted by a Machine Learning model. In practive this one is slightly more reliable than the other approach. This is thus a proxy to how much this molecule stimulates the dopamine receptors.
  
  1
  
  Cyclobenzaprine
  
  cyclobenzaprine
  
  Cyclobenzaprine
  
  Cyclobenzaprine
  
  Cyclobenzaprine
  
  Cyclobenzaprine
  
  2
  
  4-MeO-PCP
  
  4-meo-pcp
  
  4-MeO-PCP
  
  4-MeO-PCP
  
  4-MeO-PCP
  
  3
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  4
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  39.7%
  
  5
  
  Methiopropamine
  
  Methiopropamine
  
  Méthiopropamine
  
  Methiopropamine
  
  39.6%
  
  6
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  39.6%
  
  7
  
  4F-ADB
  
  4F-MDMB-BINACA
  
  4F-MDMB-BINACA
  
  39.6%
  
  8
  
  AB-FUBINACA
  
  ab-fubinaca
  
  AB-FUBINACA
  
  AB-FUBINACA
  
  AB-FUBINACA
  
  39.6%
  
  9
  
  4-cmc
  
  4-CMC
  
  4-CMC
  
  4-Chloromethcathinon...
  
  39.5%
  
  10
  
  Iso-LSD
  
  LSD
  
  lsd
  
  LSD
  
  l-LSD
  
  d-iso-LSD
  
  l-iso-LSD
  
  Lysergide
  
  LSD
  
  LYSERGIC ACID DIETHY...
  
  LSD
  
  39.5%
  
  11
  
  bzp
  
  BZP
  
  Benzylpiperazine
  
  39.5%
  
  12
  
  Hydrocodone
  
  hydrocodone
  
  3-Methoxy-17-methyl-...
  
  Hydrocodone
  
  Hydrocodone
  
  Hydrocodone
  
  Hydrocodone
  
  39.5%
  
  13
  
  3-FA
  
  3-fa
  
  3-FA
  
  3-FA
  
  3-Fluoroamphetamine
  
  39.4%
  
  14
  
  AL-LAD
  
  al-lad
  
  AL-LAD
  
  AL-LAD
  
  AL-LAD
  
  39.4%
  
  15
  
  4-FA
  
  4-fa
  
  4-FA
  
  4-FA
  
  4-Fluoroamphetamine
  
  39.4%
  
  16
  
  PCP
  
  pcp
  
  PCP
  
  Phencyclidine
  
  PCP
  
  Phencyclidine
  
  Phencyclidine
  
  39.4%
  
  17
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  39.3%
  
  18
  
  Cinolazepam
  
  cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  39.3%
  
  19
  
  Heroin
  
  heroin
  
  Heroin
  
  Heroin
  
  Héroïne
  
  Heroin diacetylmorph...
  
  Heroin
  
  39.3%
  
  20
  
  Ibogaine
  
  Tabernanthe iboga (b...
  
  ibogaine
  
  Ibogaine
  
  Epiibogaine
  
  Ibogaine
  
  Ibogaine
  
  Ibogaine
  
  Ibogaine
  
  39.2%
  
  21
  
  Haloperidol
  
  Haloperidol
  
  Haloperidol
  
  Haloperidol
  
  Haloperidol
  
  39.2%
  
  22
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  38.9%
  
  23
  
  Fentanyl
  
  fentanyl
  
  Fentanyl
  
  Fentanyl
  
  Fentanyl
  
  Fentanyl
  
  Fentanyl
  
  38.8%
  
  24
  
  PARGY-LAD
  
  PARGY-LAD
  
  PARGY-LAD
  
  38.8%
  
  25
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  38.7%
  
  26
  
  MiPLA
  
  MIPLA
  
  Methylisopropyllyser...
  
  38.7%
  
  27
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  38.7%
  
  28
  
  LSZ
  
  lsz
  
  LA-RR-Az
  
  LA-cis-AZ
  
  LSZ
  
  LSZ
  
  Lysergic acid 2,4-di...
  
  38.7%
  
  29
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  37.3%
  
  30
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  36.7%
Interaction de cette molécule avec le métabolisme ?

Réactions qui métabolisent cette molécule

Alkyl-OH-glucuronidation

Produit:

InChI=1S/C29H24F3N3O...

Enzymes: EC 2.4.1.17

Hydroxylation of aromatic carbon para to halide group

Produit:

InChI=1S/C23H16F3N3O...

Enzymes: CYP1A2, CYP2E1, CYP3A4

Hydroxylation of aromatic carbon para to halide group

Produit:

InChI=1S/C23H16F3N3O...

Enzymes: CYP1A2, CYP2E1, CYP3A4

Hydroxylation of terminal methyl

Produit:

InChI=1S/C23H16F3N3O...

Enzymes: CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

Hydroxylation of aromatic carbon ortho to halide group

Produit:

InChI=1S/C23H16F3N3O...

Enzymes: CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

Hydroxylation of aromatic carbon ortho to halide group

Produit:

InChI=1S/C23H16F3N3O...

Enzymes: CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

Hydroxylation of aromatic carbon ortho to halide group

Produit:

InChI=1S/C23H16F3N3O...

Enzymes: CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

Hydroxylation of aromatic carbon meta to halide group

Produit:

InChI=1S/C23H16F3N3O...

Enzymes: CYP2A6, CYP2B6, CYP2C9, CYP2C19, CYP2E1, CYP3A4

Hydroxylation of aromatic carbon meta to halide group

Produit:

InChI=1S/C23H16F3N3O...

Enzymes: CYP2A6, CYP2B6, CYP2C9, CYP2C19, CYP2E1, CYP3A4

Hydroxylation of aromatic carbon meta to halide group

Produit:

InChI=1S/C23H16F3N3O...

Enzymes: CYP2A6, CYP2B6, CYP2C9, CYP2C19, CYP2E1, CYP3A4

Hydroxylation of aromatic carbon meta to halide group

Produit:

InChI=1S/C23H16F3N3O...

Enzymes: CYP2A6, CYP2B6, CYP2C9, CYP2C19, CYP2E1, CYP3A4

Degradation of nitrile to carboxamide

Produit:

InChI=1S/C23H18F3N3O...

Enzymes: EC 4.2.1.84

Degradation of nitrile to carboxylic acid

Produit:

InChI=1S/C23H17F3N2O...

Enzymes: EC 3.5.5.1

Réactions produites par le métabolisme à partir de cette molécule

Alkyl-OH-glucuronidation

Produit:

InChI=1S/C29H24F3N3O...

Enzymes: EC 2.4.1.17

Hydroxylation of aromatic carbon para to halide group

Produit:

InChI=1S/C23H16F3N3O...

Enzymes: CYP1A2, CYP2E1, CYP3A4

Hydroxylation of aromatic carbon para to halide group

Produit:

InChI=1S/C23H16F3N3O...

Enzymes: CYP1A2, CYP2E1, CYP3A4

Hydroxylation of terminal methyl

Produit:

InChI=1S/C23H16F3N3O...

Enzymes: CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

Hydroxylation of aromatic carbon ortho to halide group

Produit:

InChI=1S/C23H16F3N3O...

Enzymes: CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

Hydroxylation of aromatic carbon ortho to halide group

Produit:

InChI=1S/C23H16F3N3O...

Enzymes: CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

Hydroxylation of aromatic carbon ortho to halide group

Produit:

InChI=1S/C23H16F3N3O...

Enzymes: CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

Hydroxylation of aromatic carbon meta to halide group

Produit:

InChI=1S/C23H16F3N3O...

Enzymes: CYP2A6, CYP2B6, CYP2C9, CYP2C19, CYP2E1, CYP3A4

Hydroxylation of aromatic carbon meta to halide group

Produit:

InChI=1S/C23H16F3N3O...

Enzymes: CYP2A6, CYP2B6, CYP2C9, CYP2C19, CYP2E1, CYP3A4

Hydroxylation of aromatic carbon meta to halide group

Produit:

InChI=1S/C23H16F3N3O...

Enzymes: CYP2A6, CYP2B6, CYP2C9, CYP2C19, CYP2E1, CYP3A4

Hydroxylation of aromatic carbon meta to halide group

Produit:

InChI=1S/C23H16F3N3O...

Enzymes: CYP2A6, CYP2B6, CYP2C9, CYP2C19, CYP2E1, CYP3A4

Degradation of nitrile to carboxamide

Produit:

InChI=1S/C23H18F3N3O...

Enzymes: EC 4.2.1.84

Degradation of nitrile to carboxylic acid

Produit:

InChI=1S/C23H17F3N2O...

Enzymes: EC 3.5.5.1

TP-003

TP003

Similitudes

PD-135111

2-(2-(pyrrolidin-1-y...

1-(2-methoxyphenethy...

GSK1004723

PD-157667

1-(4-p-Tolyl-butyl)-...

NPP

N-Phenethyl-4-piperi...

1,6-bis(4-(3-chlorop...

1-(2-(naphthalen-2-y...

Dapiprazole

(R)-4-(2-(2-methylpy...

(R)-4-(2-(2-methylpy...

(R)-3-(2-(2-methylpy...

WAY-100635

WAY-100635

WAY-100635

2-(2-(pyrrolidin-1-y...

PD-135385

PD-135385

PD-135385

1,6-bis(4-phenylpipe...

2-(3-Piperidin-1-yl-...

1-benzylpiperidine h...

PD-158771

PD-135540

(R)-2-(2-(2-methylpy...

(R)-2-(2-(2-methylpy...

1-(2-p-tolyl-ethyl)-...

1,6-bis(4-(pyridin-2...

5-phenyl-2-(4-(piper...

1-(2-m-tolyl-ethyl)-...

5-ethyl-2-(2-(pyrrol...

Phenylethylpyrrolidi...

pip-PEA

4-(2-(pyrrolidin-1-y...

2-(2-(pyrrolidin-1-y...

Cyclobenzaprine

cyclobenzaprine

Cyclobenzaprine

Cyclobenzaprine

Cyclobenzaprine

Cyclobenzaprine

4-MeO-PCP

4-meo-pcp

4-MeO-PCP

4-MeO-PCP

4-MeO-PCP

Diphenidine

diphenidine

Diphenidine

Diphénidine

Diphenidine

Naloxone

3,14-Dihydroxy-17-(p...

Naloxone

Naloxone

Naloxone

Methiopropamine

Methiopropamine

Méthiopropamine

Methiopropamine

2C-T-2

2c-t-2

2C-T-2

2C-T-2

2C-T-2

4F-ADB

4F-MDMB-BINACA

4F-MDMB-BINACA

AB-FUBINACA

ab-fubinaca

AB-FUBINACA

AB-FUBINACA

AB-FUBINACA

4-cmc

4-CMC