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    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
    UCSF
    ZINC Item Suppliers, Protomers, & Similar Substances

    Analogs

    22060777
    22060777

    Draw Identity 99% 90% 80% 70%

    Popular Name: 7-hydroxymethotrexate 7-hydroxymethotrexate

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -2.52 6 -128.06 7 14 -1 237 469.438 9 ↓
    Mid Mid (pH 6-8) -2.06 1.11 -178.14 5 14 -3 239 467.422 9 ↓
    Mid Mid (pH 6-8) -2.52 5.48 -119.99 6 14 -2 236 468.43 9 ↓

    Analogs

    38494715
    38494715
    38494717
    38494717

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-hydroxymidazolam 4-hydroxymidazolam

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.61 5.16 -32.8 2 4 1 52 342.781 1 ↓
    Mid Mid (pH 6-8) 2.61 4.7 -12.04 1 4 0 50 341.773 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-hydroxymidazolam 4-hydroxymidazolam

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R,3S)-2-((R)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholine hydrochloride (2R,3S)-2-((R)-1-(3,5-Bis(triflu…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Hi High (pH 8-9.5) 2.33 4.39 -3.59 1 1 0 20 182.288 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-Hydroxychlorzoxazone 6-Hydroxychlorzoxazone

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: hydroxytorsemide hydroxytorsemide

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.12 -2.18 -39.96 5 8 1 125 365.435 7 ↓
    Mid Mid (pH 6-8) 1.12 -2.09 -58.19 3 8 -1 127 363.419 7 ↓
    Mid Mid (pH 6-8) 1.12 -2.51 -13.27 4 8 0 124 364.427 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: para-hydroxyrosiglitazone para-hydroxyrosiglitazone

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.30 4.49 -39.58 3 7 1 93 374.442 7 ↓
    Hi High (pH 8-9.5) 2.30 5.15 -54.43 1 7 -1 95 372.426 7 ↓
    Mid Mid (pH 6-8) 2.30 5.19 -31.29 2 7 0 96 373.434 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: para-hydroxyrosiglitazone para-hydroxyrosiglitazone

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.30 4.44 -39.43 3 7 1 93 374.442 7 ↓
    Hi High (pH 8-9.5) 2.30 5.15 -57 1 7 -1 95 372.426 7 ↓
    Mid Mid (pH 6-8) 2.30 5.16 -31.5 2 7 0 96 373.434 7 ↓

    Analogs

    509440
    509440

    Draw Identity 99% 90% 80% 70%

    Popular Name: Oxazepam Oxazepam

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.84 1.04 -8.23 2 4 0 62 286.718 1 ↓
    Hi High (pH 8-9.5) 2.02 -1.08 -50.39 1 4 -1 68 285.71 1 ↓

    Analogs

    575
    575

    Draw Identity 99% 90% 80% 70%

    Popular Name: Oxazepam Oxazepam

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.84 2.21 -11.02 2 4 0 62 286.718 1 ↓
    Hi High (pH 8-9.5) 2.02 0.08 -55.63 1 4 -1 68 285.71 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Cycloguanil hydrochloride Cycloguanil hydrochloride

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DRTS-3-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 82 0.58 Binding ≤ 10μM
    DYR-2-E Dihydrofolate Reductase (cluster #2 Of 3), Eukaryotic Eukaryotes 110 0.57 Binding ≤ 10μM
    DRTS-1-E Dihydrofolate Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 5800 0.43 Functional ≤ 10μM
    DYR-1-F Dihydrofolate Reductase (cluster #1 Of 1), Fungal Fungi 450 0.52 Binding ≤ 10μM
    Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 8 0.67 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    DYR_RAT Q920D2 Dihydrofolate Reductase, Rat 110 0.57 Binding ≤ 1μM
    DYR_PNECA P16184 Dihydrofolate Reductase, Pneca 23.3 0.63 Binding ≤ 1μM
    DRTS_PLAFK P13922 Dihydrofolate Reductase, Plafk 1.1 0.74 Binding ≤ 1μM
    DYR_HUMAN P00374 Dihydrofolate Reductase, Human 55.6 0.60 Binding ≤ 1μM
    DYR_HUMAN P00374 Dihydrofolate Reductase, Human 55.6 0.60 Binding ≤ 10μM
    DYR_RAT Q920D2 Dihydrofolate Reductase, Rat 110 0.57 Binding ≤ 10μM
    DYR_PNECA P16184 Dihydrofolate Reductase, Pneca 23.3 0.63 Binding ≤ 10μM
    DRTS_PLAFK P13922 Dihydrofolate Reductase, Plafk 1.1 0.74 Binding ≤ 10μM
    DRTS_PLAFK P13922 Dihydrofolate Reductase, Plafk 2400 0.46 Functional ≤ 10μM
    Z50425 Z50425 Plasmodium Falciparum 116.4 0.57 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.90 7.06 -25.38 5 5 1 82 252.729 1 ↓
    Lo Low (pH 4.5-6) 1.16 6.71 -4.72 4 5 0 75 251.721 1 ↓

    Analogs

    40162759
    40162759
    40162771
    40162771
    1175
    1175

    Draw Identity 99% 90% 80% 70%

    Popular Name: norclobazam norclobazam

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.98 6.65 -11.15 1 4 0 49 286.718 1 ↓
    Hi High (pH 8-9.5) 3.41 5.42 -48.18 1 4 -1 61 285.71 1 ↓

    Analogs

    5923859
    5923859

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-hydroxy mephenytoin 4-hydroxy mephenytoin

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.23 1.74 -8.92 2 5 0 70 234.255 2 ↓

    Analogs

    2512178
    2512178

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-HYDROXY MEPHENYTOIN 4-HYDROXY MEPHENYTOIN

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.23 1.83 -9.39 2 5 0 70 234.255 2 ↓

    Analogs

    546
    546

    Draw Identity 99% 90% 80% 70%

    Popular Name: Nirvanol Nirvanol

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.46 2.34 -7.44 2 4 0 58 204.229 2 ↓
    Hi High (pH 8-9.5) 1.65 -0.33 -44.3 1 4 -1 65 203.221 2 ↓

    Analogs

    38438731
    38438731
    5996379
    5996379

    Draw Identity 99% 90% 80% 70%

    Popular Name: norzolmitripan norzolmitripan

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.71 2 -49.44 5 5 1 82 260.317 4 ↓

    Analogs

    30731123
    30731123

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-hydroxyropivacaine 3-hydroxyropivacaine

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.85 4.46 -35.19 3 4 1 57 291.415 4 ↓
    Hi High (pH 8-9.5) 2.72 4.63 -9.95 2 4 0 53 290.407 4 ↓
    Hi High (pH 8-9.5) 3.85 1.39 -5.08 2 4 0 56 290.407 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 8-hydroxymirtazapine 8-hydroxymirtazapine

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.64 3.49 -34.69 2 4 1 41 282.367 0 ↓
    Hi High (pH 8-9.5) 2.64 3.28 -9.67 1 4 0 40 281.359 0 ↓
    Mid Mid (pH 6-8) 2.64 5.97 -103.84 3 4 2 42 283.375 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-desmethylmirtazapine N-desmethylmirtazapine

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.12 6.54 -104.61 3 3 2 34 253.349 0 ↓
    Hi High (pH 8-9.5) 2.12 4.9 -7.7 1 3 0 28 251.333 0 ↓
    Mid Mid (pH 6-8) 2.12 6.31 -45.92 2 3 1 33 252.341 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-desmethylmirtazapine N-desmethylmirtazapine

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.12 6.52 -104.62 3 3 2 34 253.349 0 ↓
    Hi High (pH 8-9.5) 2.12 4.88 -6.27 1 3 0 28 251.333 0 ↓
    Mid Mid (pH 6-8) 2.12 6.31 -45.97 2 3 1 33 252.341 0 ↓

    Analogs

    13508937
    13508937
    31976632
    31976632
    33695370
    33695370
    33695371
    33695371

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2',3'-Dideoxyadenosine-5-triphosphate 2',3'-Dideoxyadenosine-5-triphos…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2',3'-Dideoxyadenosine-5-triphosphate 2',3'-Dideoxyadenosine-5-triphos…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

    Analogs

    31976632
    31976632
    33695370
    33695370
    33695371
    33695371

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2',3'-Dideoxyadenosine-5-triphosphate 2',3'-Dideoxyadenosine-5-triphos…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,6-Pipecoloxylidide 2,6-Pipecoloxylidide

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.78 2.69 -7.24 2 3 0 45 232.327 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Gemcitabine triphosphate Gemcitabine triphosphate

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Gemcitabine triphosphate Gemcitabine triphosphate

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: UDP-N-acetyl-alpha-D-galactosamine UDP-N-acetyl-alpha-D-galactosamine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    P2Y14-1-E P2Y Purinoceptor 14 (cluster #1 Of 2), Eukaryotic Eukaryotes 810 0.22 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    P2Y14_HUMAN Q15391 Purinergic Receptor P2Y14, Human 810 0.22 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -5.18 -12.22 -154.65 7 20 -2 312 605.339 10 ↓

    Analogs

    5112965
    5112965

    Draw Identity 99% 90% 80% 70%

    Popular Name: S-(1,2-Dichlorovinyl)glutathione S-(1,2-Dichlorovinyl)glutathione

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -3.96 -2.56 -98.13 5 9 -1 173 401.248 11 ↓
    Hi High (pH 8-9.5) -3.96 -3.23 -105.44 4 9 -2 171 400.24 11 ↓
    Hi High (pH 8-9.5) -4.29 2.32 -101.54 4 9 -2 164 400.24 11 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: D-fructose 1-phosphate D-fructose 1-phosphate

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -4.15 -5.91 -138.59 4 9 -2 170 258.119 7 ↓
    Ref Reference (pH 7) -4.15 -7.63 -138.13 4 9 -2 170 258.119 7 ↓
    Mid Mid (pH 6-8) -4.15 -7.07 -49.41 5 9 -1 168 259.127 7 ↓

    Analogs

    157859
    157859
    12359924
    12359924

    Draw Identity 99% 90% 80% 70%

    Popular Name: cis-Acetylacrylate cis-Acetylacrylate

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -0.38 4.31 -54.71 0 3 -1 57 113.092 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5,6-Dihydro-5-fluorouracil 5,6-Dihydro-5-fluorouracil

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -0.60 -4.54 -43.9 1 4 -1 65 131.086 0 ↓
    Mid Mid (pH 6-8) -0.79 -1.93 -10.76 2 4 0 58 132.094 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Hi High (pH 8-9.5) -4.87 -2.51 -105.16 2 5 -2 106 151.143 3 ↓

    Analogs

    16343477
    16343477
    24973143
    24973143
    12494625
    12494625

    Draw Identity 99% 90% 80% 70%

    Popular Name: geranylgeranyl diphosphate geranylgeranyl diphosphate

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

    Analogs

    13523524
    13523524
    13523529
    13523529
    13523533
    13523533

    Draw Identity 99% 90% 80% 70%

    Popular Name: Protirelin Protirelin

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q9R297-1-E Thyrotropin-releasing Hormone Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.46 Binding ≤ 10μM
    TRFR-1-E Thyrotropin-releasing Hormone Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.46 Binding ≤ 10μM
    TRFR-1-E Thyrotropin-releasing Hormone Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 23 0.41 Binding ≤ 10μM
    TRFR-1-E Thyrotropin-releasing Hormone Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 42 0.40 Binding ≤ 10μM
    Q9R297-1-E Thyrotropin-releasing Hormone Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.46 Functional ≤ 10μM
    TRFR-1-E Thyrotropin-releasing Hormone Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.46 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    TRFR_RAT Q01717 Thyrotropin-releasing Hormone Receptor, Rat 20 0.41 Binding ≤ 1μM
    TRFR_HUMAN P34981 Thyrotropin-releasing Hormone Receptor, Human 20 0.41 Binding ≤ 1μM
    TRFR_MOUSE P21761 Thyrotropin-releasing Hormone Receptor, Mouse 0.49 0.50 Binding ≤ 1μM
    Q9R297_RAT Q9R297 Thyrotropin-releasing Hormone Receptor 2, Rat 10 0.43 Binding ≤ 1μM
    TRFR_RAT Q01717 Thyrotropin-releasing Hormone Receptor, Rat 20 0.41 Binding ≤ 10μM
    TRFR_HUMAN P34981 Thyrotropin-releasing Hormone Receptor, Human 20 0.41 Binding ≤ 10μM
    TRFR_MOUSE P21761 Thyrotropin-releasing Hormone Receptor, Mouse 0.49 0.50 Binding ≤ 10μM
    Q9R297_RAT Q9R297 Thyrotropin-releasing Hormone Receptor 2, Rat 10 0.43 Binding ≤ 10μM
    TRFR_HUMAN P34981 Thyrotropin-releasing Hormone Receptor, Human 3 0.46 Functional ≤ 10μM
    Q9R297_RAT Q9R297 Thyrotropin-releasing Hormone Receptor 2, Rat 3 0.46 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -2.03 0.18 -23.59 5 10 0 150 362.39 6 ↓
    Mid Mid (pH 6-8) -2.03 0.01 -48.98 6 10 1 152 363.398 6 ↓
    Mid Mid (pH 6-8) -1.91 -8.71 -54.13 6 10 1 160 363.398 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Triclosan sulfate Triclosan sulfate

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.70 5.67 -47.2 0 5 -1 76 368.601 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Triclosan glucuronide Triclosan glucuronide

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.00 4.12 -43.79 3 8 -1 129 464.661 5 ↓

    Analogs

    5339702
    5339702

    Draw Identity 99% 90% 80% 70%

    Popular Name: glutaconic acid glutaconic acid

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -0.41 2.26 -104.21 0 4 -2 80 128.083 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: O-Desmethylvenlafaxine glucuronide O-Desmethylvenlafaxine glucuronide

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.14 -1.08 -65.81 7 9 0 167 411.451 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: O-Desmethylvenlafaxine glucuronide O-Desmethylvenlafaxine glucuronide

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.14 -1.09 -74.33 7 9 0 167 411.451 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N2-Monodes-methylnizatidine N2-Monodes-methylnizatidine

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.38 2.89 -40.21 3 7 1 97 318.448 10 ↓
    Lo Low (pH 4.5-6) 0.38 4.37 -85.23 4 7 2 101 319.456 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N,O-Didesmethylvenlafaxine glucuronide N,O-Didesmethylvenlafaxine glucu…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.12 0.85 -59.34 6 9 0 156 425.478 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N,O-Didesmethylvenlafaxine glucuronide N,O-Didesmethylvenlafaxine glucu…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.12 0.89 -68.59 6 9 0 156 425.478 7 ↓

    Analogs

    896698
    896698

    Draw Identity 99% 90% 80% 70%

    Popular Name: Venlafaxine Hydrochloride Venlafaxine Hydrochloride

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 90 0.49 Binding ≤ 10μM
    Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 640 0.43 Binding ≤ 10μM
    Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 719 0.43 Binding ≤ 10μM
    SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 581 0.44 Binding ≤ 10μM
    SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 9300 0.35 Binding ≤ 10μM
    SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 52 0.51 Binding ≤ 10μM
    Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 760 0.43 Functional ≤ 10μM
    SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 210 0.47 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 109 0.49 Binding ≤ 1μM
    SC6A3_RAT P23977 Dopamine Transporter, Rat 360 0.45 Binding ≤ 1μM
    SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 385 0.45 Binding ≤ 1μM
    Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 138 0.48 Binding ≤ 1μM
    SC6A4_HUMAN P31645 Serotonin Transporter, Human 27 0.53 Binding ≤ 1μM
    SC6A4_RAT P31652 Serotonin Transporter, Rat 210 0.47 Binding ≤ 1μM
    Q63380_RAT Q63380 Transporter, Rat 640 0.43 Binding ≤ 1μM
    ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 109 0.49 Binding ≤ 10μM
    SC6A3_HUMAN Q01959 Dopamine Transporter, Human 7340 0.36 Binding ≤ 10μM
    SC6A3_RAT P23977 Dopamine Transporter, Rat 360 0.45 Binding ≤ 10μM
    Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 138 0.48 Binding ≤ 10μM
    SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 1060 0.42 Binding ≤ 10μM
    SC6A4_RAT P31652 Serotonin Transporter, Rat 210 0.47 Binding ≤ 10μM
    SC6A4_HUMAN P31645 Serotonin Transporter, Human 27 0.53 Binding ≤ 10μM
    Q63380_RAT Q63380 Transporter, Rat 1400 0.41 Binding ≤ 10μM
    Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 3140 0.39 Functional ≤ 10μM
    SC6A4_RAT P31652 Serotonin Transporter, Rat 100 0.49 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.81 7.36 -34.98 2 3 1 34 278.416 5 ↓
    Hi High (pH 8-9.5) 3.81 7.21 -3.41 1 3 0 33 277.408 5 ↓

    Analogs

    6016
    6016

    Draw Identity 99% 90% 80% 70%

    Popular Name: Venlafaxine Hydrochloride Venlafaxine Hydrochloride

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 90 0.49 Binding ≤ 10μM
    Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 640 0.43 Binding ≤ 10μM
    Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 719 0.43 Binding ≤ 10μM
    SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 581 0.44 Binding ≤ 10μM
    SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 9300 0.35 Binding ≤ 10μM
    SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 52 0.51 Binding ≤ 10μM
    Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 760 0.43 Functional ≤ 10μM
    SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 210 0.47 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 109 0.49 Binding ≤ 1μM
    SC6A3_RAT P23977 Dopamine Transporter, Rat 360 0.45 Binding ≤ 1μM
    SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 385 0.45 Binding ≤ 1μM
    Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 138 0.48 Binding ≤ 1μM
    SC6A4_HUMAN P31645 Serotonin Transporter, Human 27 0.53 Binding ≤ 1μM
    SC6A4_RAT P31652 Serotonin Transporter, Rat 210 0.47 Binding ≤ 1μM
    Q63380_RAT Q63380 Transporter, Rat 640 0.43 Binding ≤ 1μM
    ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 109 0.49 Binding ≤ 10μM
    SC6A3_HUMAN Q01959 Dopamine Transporter, Human 7340 0.36 Binding ≤ 10μM
    SC6A3_RAT P23977 Dopamine Transporter, Rat 360 0.45 Binding ≤ 10μM
    Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 138 0.48 Binding ≤ 10μM
    SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 1060 0.42 Binding ≤ 10μM
    SC6A4_RAT P31652 Serotonin Transporter, Rat 210 0.47 Binding ≤ 10μM
    SC6A4_HUMAN P31645 Serotonin Transporter, Human 27 0.53 Binding ≤ 10μM
    Q63380_RAT Q63380 Transporter, Rat 1400 0.41 Binding ≤ 10μM
    Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 3140 0.39 Functional ≤ 10μM
    SC6A4_RAT P31652 Serotonin Transporter, Rat 100 0.49 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.81 7.34 -35.59 2 3 1 34 278.416 5 ↓
    Hi High (pH 8-9.5) 3.81 5.04 -4.2 1 3 0 33 277.408 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-Mononitrosopiperazine N-Mononitrosopiperazine

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -0.04 -0.17 -39.05 2 3 1 46 115.156 1 ↓

    Analogs

    37995315
    37995315

    Draw Identity 99% 90% 80% 70%

    Popular Name: morpholin-4-yl-acetic acid morpholin-4-yl-acetic acid

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -1.48 2.12 -35.34 1 4 0 53 145.158 2 ↓

    Analogs

    22060986
    22060986
    22060989
    22060989
    22060992
    22060992

    Draw Identity 99% 90% 80% 70%

    Popular Name: Monohydroxyperhexiline Monohydroxyperhexiline

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.59 7.73 -44.21 3 2 1 37 294.503 4 ↓

    Analogs

    22060992
    22060992
    22060995
    22060995
    22060986
    22060986

    Draw Identity 99% 90% 80% 70%

    Popular Name: Monohydroxyperhexiline Monohydroxyperhexiline

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.59 8.02 -41.36 3 2 1 37 294.503 4 ↓

    Analogs

    22046874
    22046874

    Draw Identity 99% 90% 80% 70%

    Popular Name: Hydralazine pyruvate hydrazone Hydralazine pyruvate hydrazone

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.84 5.71 -62.47 1 6 -1 90 229.219 3 ↓
    Mid Mid (pH 6-8) 0.84 5.86 -63.06 2 6 0 92 230.227 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Demonomethylchlorpromazine Demonomethylchlorpromazine

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.79 -1.02 -47.36 2 2 1 21 305.854 4 ↓

    Parameters Provided:

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