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

TZP-101

Vérifier sur drugmap

2

Lomevactone

Vérifier sur wiki

3

4C-MAR

4

6,8β-Dimethylergolin...

Fumigaclavine B

49.3%

5

Phenmetetrazine

49.3%

6

4F-MAR

4'-Fluoro-4-methylam...

49.3%

7

3′-F-4-MAR

49.3%

8

4,4′-Dimethylaminore...

4,4'-Dimethylaminore...

49.3%

9

2-Phenyl-3-methyl-th...

49.3%

10

4′-MeO-4-MAR

49.3%

11

mephenmetrazine

Phendimetrazine

Antapentan

Phendimetrazine

Phendimetrazine

49.3%

12

4-methylaminorex

4-Methylaminorex

4-Methylaminorex

49.3%

13

3F-Phenetrazine

49.2%

14

Picilorex

Vérifier sur wiki

49.2%

15

2-(Thiophen-2-yl)-3-...

49.2%

16

phenetrazine

Phenetrazine

49.2%

17

Naphthylmetrazine

49.2%

18

2-Methyl-3-phenylpip...

2-Methyl-3-phenylpip...

49.2%

19

isophenmetrazine

Iso-phenmetrazine

49.2%

20

2-FPM

49.2%

21

3-FPM

3-fpm

3-FPM

3-FPM

3-Fluorophenmetrazin...

49.2%

22

4-fpm

4-FPM

49.2%

23

3-CPM

3-Chlorophenmetrazin...

49.2%

24

3-MeO-PM

49.1%

25

2-MPM

49.1%

26

3-MPM

49.1%

27

4-MPM

4-Methylphenmetrazin...

49.1%

28

Phenmetrazine

phenmetrazine

Phenmetrazine

trans-Phenmetrazine

Phenmetrazine

Phenmetrazine

Phenmetrazine

49.1%

29

PDM-35

PDM-35

49.0%
Similitudes calculées sur la base des affinités des molécules avec le site de fixation des protéines sélectionnées.
- Liste des composés ayant les affinités de sites de fixation les plus similaires. Le pourcentage est une mesure de la similitude des affinités de liaison des molécules, qui devrait être un indicateur de la manière dont elles interagissent de manière similaire avec le cerveau.
  
  1
  
  4-Phenylpiperidine
  
  2
  
  2-IMC
  
  3
  
  g-130
  
  G-130
  
  G-130
  
  4
  
  cis-4-Hydroxy-3-meth...
  
  Isoeugenol
  
  Isoeugenol
  
  83.4%
  
  5
  
  2-(Thiophen-2-yl)-3-...
  
  83.4%
  
  6
  
  4-FMA
  
  4-fma
  
  4-FMA
  
  4-FMA
  
  4-Fluoromethamphetam...
  
  83.3%
  
  7
  
  NNDMA
  
  Dimethylamphetamine
  
  83.3%
  
  8
  
  N-Propylamphetamine
  
  83.3%
  
  9
  
  4-Ethylamphetamine
  
  4-Ethylamphetamine
  
  83.3%
  
  10
  
  4-fpm
  
  4-FPM
  
  83.2%
  
  11
  
  3-FMA
  
  3-fma
  
  3-FMA
  
  3-FMA
  
  3-Fluoromethamphetam...
  
  83.1%
  
  12
  
  3-Me-MA
  
  Metaphedrine
  
  83.1%
  
  13
  
  4-Anilinopiperidine
  
  83.0%
  
  14
  
  phenetrazine
  
  Phenetrazine
  
  82.9%
  
  15
  
  2-Phenyl-3-methyl-th...
  
  82.8%
  
  16
  
  Pentedrone
  
  pentedrone
  
  Pentedrone
  
  Pentedrone
  
  Pentedrone
  
  82.5%
  
  17
  
  3-FPM
  
  3-fpm
  
  3-FPM
  
  3-FPM
  
  3-Fluorophenmetrazin...
  
  82.4%
  
  18
  
  4,N-Dimethylaminorex
  
  82.1%
  
  19
  
  mephenmetrazine
  
  Phendimetrazine
  
  Antapentan
  
  Phendimetrazine
  
  Phendimetrazine
  
  80.9%
- 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
  
  Nitrous
  
  nitrous
  
  Nitrous oxide
  
  Nitrous Oxide
  
  Nitreux
  
  Nitrous oxide
  
  Nitrous oxide
  
  2
  
  5F-AKB48
  
  5f-akb48
  
  5F-APINACA
  
  5F-AKB48
  
  5F-APINACA
  
  3
  
  Salvinorin B methoxy...
  
  Methoxymethyl salvin...
  
  Salvinorin B methoxy...
  
  Salvinorin B methoxy...
  
  4
  
  THJ-018
  
  THJ-018
  
  THJ-018
  
  39.6%
  
  5
  
  JWH-073
  
  JWH-073
  
  1-Butyl-3-(1-naphtho...
  
  JWH-073
  
  39.6%
  
  6
  
  THC-O
  
  Δ9-THC acetate
  
  THC-O-acetate
  
  39.6%
  
  7
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  39.6%
  
  8
  
  Sufentanil
  
  sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  39.5%
  
  9
  
  Methiopropamine
  
  Methiopropamine
  
  Méthiopropamine
  
  Methiopropamine
  
  39.5%
  
  10
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  39.4%
  
  11
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  39.4%
  
  12
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  39.4%
  
  13
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  39.4%
  
  14
  
  Mirtazapine
  
  Mirtazapine
  
  Mirtazapine
  
  Mirtazapine
  
  Esmirtazapine
  
  39.4%
  
  15
  
  LSZ
  
  lsz
  
  LA-RR-Az
  
  LA-cis-AZ
  
  LSZ
  
  LSZ
  
  Lysergic acid 2,4-di...
  
  39.3%
  
  16
  
  PARGY-LAD
  
  PARGY-LAD
  
  PARGY-LAD
  
  39.3%
  
  17
  
  Triazolam
  
  triazolam
  
  Triazolam
  
  Triazolam
  
  Triazolam
  
  39.3%
  
  18
  
  4-fpp
  
  pFPP
  
  Para-Fluorophenylpip...
  
  39.2%
  
  19
  
  AB-FUBINACA
  
  ab-fubinaca
  
  AB-FUBINACA
  
  AB-FUBINACA
  
  AB-FUBINACA
  
  39.1%
  
  20
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  39.0%
  
  21
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  39.0%
  
  22
  
  PCP
  
  pcp
  
  PCP
  
  Phencyclidine
  
  PCP
  
  Phencyclidine
  
  Phencyclidine
  
  38.9%
  
  23
  
  Iso-LSD
  
  LSD
  
  lsd
  
  LSD
  
  l-LSD
  
  d-iso-LSD
  
  l-iso-LSD
  
  Lysergide
  
  LSD
  
  LYSERGIC ACID DIETHY...
  
  LSD
  
  38.9%
  
  24
  
  Cinolazepam
  
  cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  38.6%
  
  25
  
  3-FA
  
  3-fa
  
  3-FA
  
  3-FA
  
  3-Fluoroamphetamine
  
  38.5%
  
  26
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  38.3%
  
  27
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  38.3%
  
  28
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  38.3%
  
  29
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  37.9%
  
  30
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  37.9%
- Affinités de liaison avec une liste de 34 sites de fixation prédéfinis. Ces affinités sont utilisées pour calculer les similitudes des interactions.
  
  AF-A5X5Y0
  
  AF-O95264
  
  AF-P08588
  
  AF-P08908
  
  AF-P13945
  
  AF-P18089
  
  AF-P21728
  
  AF-P21918
  
  AF-P25100
  
  AF-P28221
  
  AF-P28566
  
  AF-P46098
  
  AF-Q9Y2T6
  
  P08913_6KUX
  
  P14416_6CM4
  
  P18825_6KUW
  
  P21917_5WIU
  
  P28222_4IAR
  
  P28223_6WGT
  
  P28335_6BQH
  
  P35462_3PBL
  
  P41595_4IB4
Interaction de cette molécule avec le métabolisme ?

Réactions qui métabolisent cette molécule

O-Hydroxylation of monosubstituted benzene

Produit:

InChI=1S/C12H17NO2/c...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2C19, CYP3A4

Hydroxylation of benzene on carbon para to electron donating group

Produit:

InChI=1S/C12H17NO2/c...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Produit:

InChI=1S/C12H17NO2/c...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of methyl carbon adjacent to aliphatic ring

Produit:

InChI=1S/C12H17NO2/c...

Enzymes: CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP3A4

Hydroxylation of methyl carbon adjacent to aliphatic ring

Produit:

InChI=1S/C12H17NO2/c...

Enzymes: CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP3A4

Réactions produites par le métabolisme à partir de cette molécule

O-Hydroxylation of monosubstituted benzene

Produit:

InChI=1S/C12H17NO2/c...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2C19, CYP3A4

Hydroxylation of benzene on carbon para to electron donating group

Produit:

InChI=1S/C12H17NO2/c...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Produit:

InChI=1S/C12H17NO2/c...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of methyl carbon adjacent to aliphatic ring

Produit:

InChI=1S/C12H17NO2/c...

Enzymes: CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP3A4

Hydroxylation of methyl carbon adjacent to aliphatic ring

Produit:

InChI=1S/C12H17NO2/c...

Enzymes: CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP3A4

3,6-dmpm

3,6-DMPM

2-Phenyl-3,6-dimethy...

Similitudes

TZP-101

Lomevactone

4C-MAR

6,8β-Dimethylergolin...

Fumigaclavine B

Phenmetetrazine

4F-MAR

4'-Fluoro-4-methylam...

3′-F-4-MAR

4,4′-Dimethylaminore...

4,4'-Dimethylaminore...

2-Phenyl-3-methyl-th...

4′-MeO-4-MAR

mephenmetrazine

Phendimetrazine

Antapentan

Phendimetrazine

Phendimetrazine

4-methylaminorex

4-Methylaminorex

4-Methylaminorex

3F-Phenetrazine

Picilorex

2-(Thiophen-2-yl)-3-...

phenetrazine

Phenetrazine

Naphthylmetrazine

2-Methyl-3-phenylpip...

2-Methyl-3-phenylpip...

isophenmetrazine

Iso-phenmetrazine

2-FPM

3-FPM

3-fpm

3-FPM

3-FPM

3-Fluorophenmetrazin...

4-fpm

4-FPM

3-CPM

3-Chlorophenmetrazin...

3-MeO-PM

2-MPM

3-MPM

4-MPM

4-Methylphenmetrazin...

Phenmetrazine

phenmetrazine

Phenmetrazine

trans-Phenmetrazine

Phenmetrazine

Phenmetrazine

Phenmetrazine

PDM-35

PDM-35

4-Phenylpiperidine

2-IMC

g-130

G-130

G-130

cis-4-Hydroxy-3-meth...

Isoeugenol

Isoeugenol

2-(Thiophen-2-yl)-3-...

4-FMA

4-fma

4-FMA

4-FMA

4-Fluoromethamphetam...

NNDMA

Dimethylamphetamine

N-Propylamphetamine

4-Ethylamphetamine

4-Ethylamphetamine

4-fpm

4-FPM