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

  

  Sertindole

  

  Sertindole

  

  Sertindole

  

  2

  

  Ro-13-3780

  

  3

  

  Tuclazepam

  

  Tuclazepam

  

  4

  

  BDBM50083903

  49.0%

  ---

  5

  

  medazepam

  

  Medazepam

  

  Medazepam

  

  Medazepam

  49.0%

  ---

  6

  

  4-chlorodiazepam

  

  4′-Chlorodiazepam

  

  4'-Chlorodiazepam

  

  Benzodiazepine deriv...

  

  Ro5-4864

  49.0%

  ---

  7

  

  7-Aminoflunitrazepam

  49.0%

  ---

  8

  

  Ro-14-2312

  49.0%

  ---

  9

  

  Flubrometazepam

  49.0%

  ---

  10

  

  ONC206

  Vérifier sur drugmap

  49.0%

  ---

  11

  

  Diazepam

  

  diazepam

  

  Diazepam

  

  Diazepam

  

  Diazépam

  

  Diazepam

  

  Diazepam

  49.0%

  ---

  12

  

  Ro-05-4608

  49.0%

  ---

  13

  

  Diclazepam

  

  diclazepam

  

  Diclazepam

  

  2-Chlorodiazepam

  

  Diclazépam

  

  Diclazepam

  49.0%

  ---

  14

  

  Ro-22-6762

  49.0%

  ---

  15

  

  Ro-13-0882

  49.0%

  ---

  16

  

  Ro-05-4865

  49.0%

  ---

  17

  

  Ro-05-4520

  

  RO-054520

  49.0%

  ---

  18

  

  Difludiazepam

  

  Difludiazepam

  49.0%

  ---

  19

  

  Ro-05-6822

  49.0%

  ---

  20

  

  cloniprazepam

  

  Cloniprazepam

  

  Cloniprazepam

  49.0%

  ---

  21

  

  Ro-07-5096

  49.0%

  ---

  22

  

  4F-Diazepam

  49.0%

  ---

  23

  

  Ro-07-1986

  48.9%

  ---

  24

  

  Ro-13-0699

  48.9%

  ---

  25

  

  Ro-13-0593

  48.9%

  ---

  26

  

  Fludiazepam

  

  Fludiazepam

  

  Fludiazepam

  48.9%

  ---

  27

  

  Iclazepam

  

  Iclazepam

  48.9%

  ---

  28

  

  Ro-07-2750

  48.9%

  ---

  29

  

  prazepam

  

  Prazepam

  

  Prazepam

  

  Prazepam

  48.6%

  ---

• Similitudes calculées sur la base des affinités des molécules avec le site de fixation des protéines sélectionnées.
  Affinités similairesMolécules similaires avec une faible affinité dopaminergiqueLess addictive similar molecules bisProfil d'affinités
  • 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

    

    JY-i-70

    

    2

    

    JWH-073

    

    JWH-073

    

    1-Butyl-3-(1-naphtho...

    

    JWH-073

    

    3

    

    Nitizolam

    

    4

    

    CBDL

    

    Cannabinodiol

    85.0%

    ---

    5

    

    JWH-015

    

    JWH-015

    

    JWH-015

    84.9%

    ---

    6

    

    Ro-14-0304

    84.9%

    ---

    7

    

    JWH-203

    

    JWH-203

    

    JWH-203

    84.9%

    ---

    8

    

    Difluoropine

    

    Difluoropine

    84.9%

    ---

    9

    

    Fluadinazolam

    

    Fluadinazolam

    84.8%

    ---

    10

    

    Flualprazolam

    

    flualprazolam

    

    Flualprazolam

    

    Flualprazolam

    84.8%

    ---

    11

    

    JWH-251

    

    JWH-251

    

    JWH-251

    84.8%

    ---

    12

    

    Desmethyltriazolam

    84.8%

    ---

    13

    

    adinazolam

    

    Adinazolam

    

    Adinazolam

    

    Adinazolam

    84.8%

    ---

    14

    

    LY-320,135

    

    LY320135

    

    LY-320,135

    84.7%

    ---

    15

    

    cloniprazepam

    

    Cloniprazepam

    

    Cloniprazepam

    84.7%

    ---

    16

    

    palfium

    

    Dextromoramide

    

    Levomoramide

    

    Racemoramide

    

    Racemoramide

    

    Levomoramide

    

    Dextromoramide

    84.7%

    ---

    17

    

    JWH-250

    

    JWH-250

    

    JWH-250

    84.4%

    ---

    18

    

    Elfazepam

    

    Elfazepam

    84.3%

    ---

    19

    

    Fletazepam

    

    Fletazepam

    84.2%

    ---

  • Liste des composés ayant les affinités de sites de fixation les plus similaires et présentant également une interaction élevée avec les récepteurs de la dopamine. Il s'agit donc d'un indicateur du degré de stimulation des récepteurs de la dopamine par cette molécule.
    1

    

    6-Fluoro-AMT

    

    6-Fluoro-AMT

    

    2

    

    5-Carbamoyl-T

    

    [3H]5-CT

    

    5-Carboxamidotryptam...

    

    3

    

    β,N-Me-4-MPEA

    

    4

    

    β,3,4-TMPEA

    88.7%

    ---

    5

    

    25H-NMe

    88.7%

    ---

    6

    

    β,N-Me-2-MPEA

    88.7%

    ---

    7

    

    BO3MM

    88.7%

    ---

    8

    

    3-MeO-MA

    

    3-Methoxymethampheta...

    88.7%

    ---

    9

    

    3′-F-4-MAR

    88.6%

    ---

    10

    

    N-Methylhomoveratryl...

    88.6%

    ---

    11

    

    F2-MDA

    

    DiFMDA

    88.6%

    ---

    12

    

    2C-SE

    

    2C-Se

    88.6%

    ---

    13

    

    4C-MAR

    88.6%

    ---

    14

    

    Tryptophol

    88.6%

    ---

    15

    

    IM

    

    Isomescaline

    88.6%

    ---

    16

    

    2,3-HMeMMPEA

    88.6%

    ---

    17

    

    N,N-Me-2,5-HMPEA

    88.6%

    ---

    18

    

    1-(3,5-Dimethoxyphen...

    88.6%

    ---

    19

    

    1-(2,6-Dimethoxyphen...

    88.6%

    ---

    20

    

    N-Me-2,6-DMPEA

    88.6%

    ---

  • 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-fpp

    

    pFPP

    

    Para-Fluorophenylpip...

    

    2

    

    AB-FUBINACA

    

    ab-fubinaca

    

    AB-FUBINACA

    

    AB-FUBINACA

    

    AB-FUBINACA

    

    3

    

    4-FA

    

    4-fa

    

    4-FA

    

    4-FA

    

    4-Fluoroamphetamine

    

    4

    

    Cyclobenzaprine

    

    cyclobenzaprine

    

    Cyclobenzaprine

    

    Cyclobenzaprine

    

    Cyclobenzaprine

    

    Cyclobenzaprine

    38.1%

    ---

    5

    

    brotizolam

    

    Brotizolam

    

    Brotizolam

    38.1%

    ---

    6

    

    Oxycodone

    

    oxycodone

    

    Oxycodone

    

    14-Hydroxy-3-methoxy...

    

    Oxycodone

    

    Oxycodone

    

    Oxycodone

    

    Oxycodone

    38.1%

    ---

    7

    

    Hydrocodone

    

    hydrocodone

    

    3-Methoxy-17-methyl-...

    

    Hydrocodone

    

    Hydrocodone

    

    Hydrocodone

    

    Hydrocodone

    38.0%

    ---

    8

    

    allobarbital

    

    Allobarbital

    

    Allobarbital

    38.0%

    ---

    9

    

    bzp

    

    BZP

    

    Benzylpiperazine

    38.0%

    ---

    10

    

    4-MeO-PCP

    

    4-meo-pcp

    

    4-MeO-PCP

    

    4-MeO-PCP

    

    4-MeO-PCP

    37.9%

    ---

    11

    

    Zolpidem

    

    zolpidem

    

    Zolpidem

    

    Zolpidem

    

    Zolpidem

    37.9%

    ---

    12

    

    Ibogaine

    

    Tabernanthe iboga (b...

    

    ibogaine

    

    Ibogaine

    

    Epiibogaine

    

    Ibogaine

    

    Ibogaine

    

    Ibogaine

    

    Ibogaine

    37.9%

    ---

    13

    

    Haloperidol

    

    Haloperidol

    

    Haloperidol

    

    Haloperidol

    

    Haloperidol

    37.8%

    ---

    14

    

    Heroin

    

    heroin

    

    Heroin

    

    Heroin

    

    Héroïne

    

    Heroin diacetylmorph...

    

    Heroin

    37.8%

    ---

    15

    

    ethketamine

    

    Ethketamine

    

    N-Ethylnorketamine

    37.6%

    ---

    16

    

    ALD-52

    

    ald-52

    

    1-Acetyl-LSD

    

    ALD-52

    

    ALD-52

    37.5%

    ---

    17

    

    3-FA

    

    3-fa

    

    3-FA

    

    3-FA

    

    3-Fluoroamphetamine

    37.4%

    ---

    18

    

    tolibut

    

    Tolibut

    

    Tolibut

    37.3%

    ---

    19

    

    4-cmc

    

    4-CMC

    

    4-CMC

    

    4-Chloromethcathinon...

    37.3%

    ---

    20

    

    Alpha-GPC

    

    Choline alfoscerate

    

    Glycerophosphorylcho...

    37.2%

    ---

    21

    

    MiPLA

    

    MIPLA

    

    Methylisopropyllyser...

    37.2%

    ---

    22

    

    Methiopropamine

    

    Methiopropamine

    

    Méthiopropamine

    

    Methiopropamine

    36.9%

    ---

    23

    

    Fentanyl

    

    fentanyl

    

    Fentanyl

    

    Fentanyl

    

    Fentanyl

    

    Fentanyl

    

    Fentanyl

    36.9%

    ---

    24

    

    PCP

    

    pcp

    

    PCP

    

    Phencyclidine

    

    PCP

    

    Phencyclidine

    

    Phencyclidine

    36.9%

    ---

    25

    

    Iso-LSD

    

    LSD

    

    lsd

    

    LSD

    

    l-LSD

    

    d-iso-LSD

    

    l-iso-LSD

    

    Lysergide

    

    LSD

    

    LYSERGIC ACID DIETHY...

    

    LSD

    36.6%

    ---

    26

    

    PARGY-LAD

    

    PARGY-LAD

    

    PARGY-LAD

    36.6%

    ---

    27

    

    LSZ

    

    lsz

    

    LA-RR-Az

    

    LA-cis-AZ

    

    LSZ

    

    LSZ

    

    Lysergic acid 2,4-di...

    36.6%

    ---

    28

    

    Cinolazepam

    

    cinolazepam

    

    Cinolazepam

    

    Cinolazepam

    

    Cinolazepam

    36.3%

    ---

    29

    

    2-Aminoindane

    

    2-ai

    

    2-AI

    

    2-Aminoindane

    35.8%

    ---

    30

    

    3-Me-PCP

    

    3-Me-PCP

    

    3-Methyl-PCP

    34.8%

    ---

  • 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

  Hydrolysis of cyclic tertiary carboxamide

  Produit:

  InChI=1S/C19H18ClFN2...

  Enzymes: EC 3.5.2.X

  N-Dealkylation of tertiary carboxamide

  Produit:

  Metabolite: InChI=1S/C15H10...

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

  N-Dealkylation of tertiary carboxamide

  Produit:

  Metabolite: InChI=1S/C4H6O/...

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

  Aromatic hydroxylation of fused benzene ring

  Produit:

  InChI=1S/C19H16ClFN2...

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

  3-Hydroxylation of 5-aryl-1,4-benzodiazepine

  Produit:

  InChI=1S/C19H16ClFN2...

  Enzymes: CYP1A2, CYP2C9, CYP2C19, CYP2D6, CYP3A4

  Hydroxylation of benzene on carbon ortho to electron donating group

  Produit:

  InChI=1S/C19H16ClFN2...

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

  Hydroxylation of aromatic carbon para to halide group

  Produit:

  InChI=1S/C19H16ClFN2...

  Enzymes: CYP1A2, CYP2E1, CYP3A4

  Hydroxylation of benzene on carbon para to electron donating group

  Produit:

  InChI=1S/C19H16ClFN2...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  Aromatic hydroxylation of fused benzene ring

  Produit:

  InChI=1S/C19H16ClFN2...

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

  Aromatic hydroxylation of fused benzene ring

  Produit:

  InChI=1S/C19H16ClFN2...

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

  Hydroxylation of aromatic carbon ortho to halide group

  Produit:

  InChI=1S/C19H16ClFN2...

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

  Hydroxylation of aromatic carbon ortho to halide group

  Produit:

  InChI=1S/C19H16ClFN2...

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

  Hydroxylation of aromatic carbon ortho to halide group

  Produit:

  InChI=1S/C19H16ClFN2...

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

  Hydroxylation of alicyclic secondary carbon

  Produit:

  InChI=1S/C19H16ClFN2...

  Enzymes: CYP2B6

  Hydroxylation of alicyclic secondary carbon

  Produit:

  InChI=1S/C19H16ClFN2...

  Enzymes: CYP2B6
  Réactions produites par le métabolisme à partir de cette molécule

  Hydrolysis of cyclic tertiary carboxamide

  Produit:

  InChI=1S/C19H18ClFN2...

  Enzymes: EC 3.5.2.X

  N-Dealkylation of tertiary carboxamide

  Produit:

  Metabolite: InChI=1S/C15H10...

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

  N-Dealkylation of tertiary carboxamide

  Produit:

  Metabolite: InChI=1S/C4H6O/...

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

  Aromatic hydroxylation of fused benzene ring

  Produit:

  InChI=1S/C19H16ClFN2...

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

  3-Hydroxylation of 5-aryl-1,4-benzodiazepine

  Produit:

  InChI=1S/C19H16ClFN2...

  Enzymes: CYP1A2, CYP2C9, CYP2C19, CYP2D6, CYP3A4

  Hydroxylation of benzene on carbon ortho to electron donating group

  Produit:

  InChI=1S/C19H16ClFN2...

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

  Hydroxylation of aromatic carbon para to halide group

  Produit:

  InChI=1S/C19H16ClFN2...

  Enzymes: CYP1A2, CYP2E1, CYP3A4

  Hydroxylation of benzene on carbon para to electron donating group

  Produit:

  InChI=1S/C19H16ClFN2...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  Aromatic hydroxylation of fused benzene ring

  Produit:

  InChI=1S/C19H16ClFN2...

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

  Aromatic hydroxylation of fused benzene ring

  Produit:

  InChI=1S/C19H16ClFN2...

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

  Hydroxylation of aromatic carbon ortho to halide group

  Produit:

  InChI=1S/C19H16ClFN2...

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

  Hydroxylation of aromatic carbon ortho to halide group

  Produit:

  InChI=1S/C19H16ClFN2...

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

  Hydroxylation of aromatic carbon ortho to halide group

  Produit:

  InChI=1S/C19H16ClFN2...

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

  Hydroxylation of alicyclic secondary carbon

  Produit:

  InChI=1S/C19H16ClFN2...

  Enzymes: CYP2B6

  Hydroxylation of alicyclic secondary carbon

  Produit:

  InChI=1S/C19H16ClFN2...

  Enzymes: CYP2B6