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

5H-DOM

2

MMA

3-Methoxy-4-methylam...

3

3,5-DMeA

4

PHA

Hydroxyamphetamine

4-Hydroxyamphetamine

49.0%

5

2-EA

49.0%

6

2-Bromoamphetamine

49.0%

7

3-FA

3-fa

3-FA

3-FA

3-Fluoroamphetamine

49.0%

8

1-NAP

Vérifier sur isomerdesign

1-(1-Naphthyl)-2-ami...

Vérifier sur drugmap

49.0%

9

4-Methyl-AMT

4-Me-αMT

49.0%

10

Gepefrine

Gepefrine

49.0%

11

PMA

4-Methoxyamphetamine

Beta-methoxyamphetam...

Para-Methoxyamphetam...

49.0%

12

2-FA

2-fa

2-FA

2-FA

2-Fluoroamphetamine

49.0%

13

3-MA

2-(3-Methoxy-phenyl)...

3-Methoxyamphetamine

49.0%

14

4-Chloroamphetamine

Para-chloroamphetami...

Para-Chloroamphetami...

49.0%

15

2,3-MMeA

49.0%

16

2-HA

49.0%

17

3-Chloroamphetamine

49.0%

18

3-Hydroxy-4-methylam...

49.0%

19

2-MA

2-(2-Methoxy-phenyl)...

2-Methoxyamphetamine

48.9%

20

2-CA

48.9%

21

4-Ethylamphetamine

4-Ethylamphetamine

48.9%

22

2,3-HMeA

48.9%

23

Dexamphetamine

dexedrine

amphetamine

Amphetamine

Amphetamine

Dextroamphetamine

Amphétamine

Amphetamine

Adderall

Dextroamphetamine

Levoamphetamine

Amphetamine

48.9%

24

Xylopropamine

Xylopropamine

48.9%

25

2,4-DMeA

48.9%

26

2,5-DMeA

48.9%

27

2,3-DMeA

48.8%

28

4-MeA

4-Methylamphetamine

48.7%

29

3-Methylamphetamine

3-Methylamphetamine

48.6%
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
  
  BO3M
  
  2
  
  Pheniprazine
  
  Pheniprazine
  
  3
  
  2-MTPEA
  
  4
  
  4′-FAR
  
  82.1%
  
  5
  
  Methamphetamine
  
  methamphetamine
  
  MA
  
  Methamphetamine
  
  Méthamphétamine
  
  Methamphetamine
  
  Levomethamphetamine
  
  Methamphetamine
  
  81.9%
  
  6
  
  Phenpromethamine
  
  Phenpromethamine
  
  81.9%
  
  7
  
  3,5-DMePEA
  
  81.4%
  
  8
  
  2,3-DMePEA
  
  80.8%
  
  9
  
  4-FA
  
  4-fa
  
  4-FA
  
  4-FA
  
  4-Fluoroamphetamine
  
  80.6%
  
  10
  
  2-Cl-PEA
  
  80.5%
  
  11
  
  α-Et-PEA
  
  Phenylisobutylamine
  
  80.4%
  
  12
  
  2,5-DMePEA
  
  80.2%
  
  13
  
  3-Methylamphetamine
  
  3-Methylamphetamine
  
  80.0%
  
  14
  
  2-MA
  
  2-(2-Methoxy-phenyl)...
  
  2-Methoxyamphetamine
  
  80.0%
  
  15
  
  2,4-DMePEA
  
  79.9%
  
  16
  
  3-FA
  
  3-fa
  
  3-FA
  
  3-FA
  
  3-Fluoroamphetamine
  
  79.5%
  
  17
  
  β-Methylamphetamine
  
  79.2%
  
  18
  
  2-BPEA
  
  79.2%
  
  19
  
  2-FA
  
  2-fa
  
  2-FA
  
  2-FA
  
  2-Fluoroamphetamine
  
  76.9%
- 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
  
  4-FA
  
  4-fa
  
  4-FA
  
  4-FA
  
  4-Fluoroamphetamine
  
  2
  
  Pregabalin
  
  pregabalin
  
  Pregabalin
  
  Pregabalin
  
  Prégabaline
  
  Pregabalin
  
  Pregabalin
  
  3
  
  4-fea
  
  4-FEA
  
  4
  
  LSZ
  
  lsz
  
  LA-RR-Az
  
  LA-cis-AZ
  
  LSZ
  
  LSZ
  
  Lysergic acid 2,4-di...
  
  39.6%
  
  5
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  39.6%
  
  6
  
  MiPLA
  
  MIPLA
  
  Methylisopropyllyser...
  
  39.6%
  
  7
  
  Sufentanil
  
  sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  39.6%
  
  8
  
  JWH-018
  
  JWH-018
  
  1-Pentyl-3-(1-naphth...
  
  JWH-018
  
  39.5%
  
  9
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  39.5%
  
  10
  
  Buprenorphine
  
  buprenorphine
  
  (18R)-17-(Cyclopropy...
  
  Buprénorphine
  
  Buprenorphine
  
  Buprenorphine
  
  39.4%
  
  11
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  39.4%
  
  12
  
  Salvinorin B methoxy...
  
  Methoxymethyl salvin...
  
  Salvinorin B methoxy...
  
  Salvinorin B methoxy...
  
  39.3%
  
  13
  
  THC-O
  
  Δ9-THC acetate
  
  THC-O-acetate
  
  39.3%
  
  14
  
  5F-AKB48
  
  5f-akb48
  
  5F-APINACA
  
  5F-AKB48
  
  5F-APINACA
  
  39.3%
  
  15
  
  JWH-073
  
  JWH-073
  
  1-Butyl-3-(1-naphtho...
  
  JWH-073
  
  39.3%
  
  16
  
  THJ-018
  
  THJ-018
  
  THJ-018
  
  39.3%
  
  17
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  39.3%
  
  18
  
  4-AcO-DMT
  
  4-aco-dmt
  
  4-AcO-DMT
  
  4-AcO-DMT
  
  O-Acetylpsilocin
  
  39.2%
  
  19
  
  THJ-2201
  
  THJ-2201
  
  THJ-2201
  
  39.2%
  
  20
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  38.6%
  
  21
  
  bzp
  
  BZP
  
  Benzylpiperazine
  
  38.5%
  
  22
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  38.3%
  
  23
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  38.1%
  
  24
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  38.0%
  
  25
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  37.9%
  
  26
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  37.9%
  
  27
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  37.8%
  
  28
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  37.8%
  
  29
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  37.3%
  
  30
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  36.9%
- 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

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Produit:

InChI=1S/C10H15NO/c1...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring

Produit:

InChI=1S/C10H15NO/c1...

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

Hydroxylation of benzene on carbon ortho to electron donating group

Produit:

InChI=1S/C10H15NO/c1...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP3A4

Hydroxylation of benzene on carbon ortho to electron donating group

Produit:

InChI=1S/C10H15NO/c1...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP3A4

Hydroxylation of benzene on carbon para to electron donating group

Produit:

InChI=1S/C10H15NO/c1...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of benzene on carbon para to electron donating group

Produit:

InChI=1S/C10H15NO/c1...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of terminal methyl

Produit:

Metabolite: InChI=1S/C10H15...

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

Terminal desaturation

Produit:

InChI=1S/C10H13N/c1-...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Réactions produites par le métabolisme à partir de cette molécule

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Produit:

InChI=1S/C10H15NO/c1...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring

Produit:

InChI=1S/C10H15NO/c1...

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

Hydroxylation of benzene on carbon ortho to electron donating group

Produit:

InChI=1S/C10H15NO/c1...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP3A4

Hydroxylation of benzene on carbon ortho to electron donating group

Produit:

InChI=1S/C10H15NO/c1...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP3A4

Hydroxylation of benzene on carbon para to electron donating group

Produit:

InChI=1S/C10H15NO/c1...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of benzene on carbon para to electron donating group

Produit:

InChI=1S/C10H15NO/c1...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of terminal methyl

Produit:

Metabolite: InChI=1S/C10H15...

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

Terminal desaturation

Produit:

InChI=1S/C10H13N/c1-...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

2-methylamphetamine

2-Methylamphetamine

Ortetamine

Similitudes

5H-DOM

MMA

3-Methoxy-4-methylam...

3,5-DMeA

PHA

Hydroxyamphetamine

4-Hydroxyamphetamine

2-EA

2-Bromoamphetamine

3-FA

3-fa

3-FA

3-FA

3-Fluoroamphetamine

1-NAP

1-(1-Naphthyl)-2-ami...

4-Methyl-AMT

4-Me-αMT

Gepefrine

Gepefrine

PMA

4-Methoxyamphetamine

Beta-methoxyamphetam...

Para-Methoxyamphetam...

2-FA

2-fa

2-FA

2-FA

2-Fluoroamphetamine

3-MA

2-(3-Methoxy-phenyl)...

3-Methoxyamphetamine

4-Chloroamphetamine

Para-chloroamphetami...

Para-Chloroamphetami...

2,3-MMeA

2-HA

3-Chloroamphetamine

3-Hydroxy-4-methylam...

2-MA

2-(2-Methoxy-phenyl)...

2-Methoxyamphetamine

2-CA

4-Ethylamphetamine

4-Ethylamphetamine

2,3-HMeA

Dexamphetamine

dexedrine

amphetamine

Amphetamine

Amphetamine

Dextroamphetamine

Amphétamine

Amphetamine

Adderall

Dextroamphetamine

Levoamphetamine

Amphetamine

Xylopropamine

Xylopropamine

2,4-DMeA

2,5-DMeA

2,3-DMeA

4-MeA

4-Methylamphetamine

3-Methylamphetamine

3-Methylamphetamine

BO3M

Pheniprazine

Pheniprazine

2-MTPEA

4′-FAR

Methamphetamine

methamphetamine

MA

Methamphetamine