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

    Analogs

    1280591
    1280591
    3941591
    3941591
    5223924
    5223924
    5510156
    5510156
    14709642
    14709642

    Draw Identity 99% 90% 80% 70%

    Popular Name: Sinomenine Sinomenine

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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) 0.85 6.37 -52.7 2 5 1 60 330.404 2 ↓
    Hi High (pH 8-9.5) 0.85 4.19 -10.93 1 5 0 59 329.396 2 ↓

    Analogs

    402782
    402782
    4095869
    4095869
    4095870
    4095870
    4095871
    4095871
    4095872
    4095872

    Draw Identity 99% 90% 80% 70%

    Popular Name: (8R,9R,10S,11R,13S,14S,17R)-17-glycoloyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dod (8R,9R,10S,11R,13S,14S,17R)-17-g…

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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) 1.88 -1.71 -10.96 2 4 0 74 346.467 2 ↓

    Analogs

    967957
    967957
    1999400
    1999400
    4102216
    4102216
    13446333
    13446333
    27623848
    27623848

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC008750 DNC008750

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 3 0.57 Binding ≤ 10μM
    OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.57 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 3.3 0.57 Binding ≤ 1μM
    OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 1 0.60 Binding ≤ 1μM
    OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 3.3 0.57 Binding ≤ 1μM
    OPRM_HUMAN P35372 Mu Opioid Receptor, Human 130 0.46 Binding ≤ 1μM
    OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 3.3 0.57 Binding ≤ 10μM
    OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 1 0.60 Binding ≤ 10μM
    OPRM_HUMAN P35372 Mu Opioid Receptor, Human 130 0.46 Binding ≤ 10μM
    OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 3.3 0.57 Binding ≤ 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) 3.13 0.27 -35.63 2 3 1 41 286.395 2 ↓

    Analogs

    896747
    896747
    22002214
    22002214
    22002218
    22002218

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-ethyl-2-methyl-5-(morpholinomethyl)-1,5,6,7-tetrahydroindol-4-one 3-ethyl-2-methyl-5-(morpholinome…

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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) 2.16 -0.02 -35.85 2 4 1 46 277.388 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]-2-hydroxy-benzoic 5-[2-(4-bromophenyl)-6,6-dimethy…

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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) 5.96 0.4 -54.81 1 5 -1 82 453.312 3 ↓
    Lo Low (pH 4.5-6) 4.08 0.53 -54.81 2 5 0 81 454.32 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(1-benzylbenzimidazol-2-yl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one 1-(1-benzylbenzimidazol-2-yl)-3,…

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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) 4.94 16.06 -10.47 0 5 0 53 384.483 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-benzyl-3,3-dimethyl-4,7-dihydro-2H-benzo[c]$b-carbolin-1-one 6-benzyl-3,3-dimethyl-4,7-dihydr…

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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) 5.95 0.28 -10.56 1 3 0 45 354.453 2 ↓

    Analogs

    33728563
    33728563
    34865192
    34865192
    41706681
    41706681

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4-bromophenyl)-1-(2-fluorophenyl)-6,6-dimethyl-5,7-dihydroindol-4-one 2-(4-bromophenyl)-1-(2-fluorophe…

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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) 6.16 3.08 -11.72 0 2 0 22 412.302 2 ↓

    Analogs

    33728563
    33728563
    34865192
    34865192

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4-bromophenyl)-1-(4-fluorophenyl)-6,6-dimethyl-1,5,6,7-tetrahydro-4H-indol-4-one 2-(4-bromophenyl)-1-(4-fluorophe…

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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) 6.00 2.99 -8.73 0 2 0 22 412.302 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(9-besyl-5-keto-7,7-dimethyl-6,8-dihydrocarbazol-3-yl)benzenesulfonamide N-(9-besyl-5-keto-7,7-dimethyl-6…

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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) 5.04 9.28 -17.27 1 7 0 102 508.621 5 ↓
    Mid Mid (pH 6-8) 5.04 9.29 -63.83 0 7 -1 104 507.613 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(7-keto-9,9-dimethyl-8,10-dihydronaphtho[1,2-b]benzofuran-5-yl)-2,4,6-trimethyl-benzenesulfonamide N-(7-keto-9,9-dimethyl-8,10-dihy…

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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) 6.48 -0.83 -15.61 1 5 0 76 461.583 3 ↓
    Hi High (pH 8-9.5) 6.48 -0.25 -58.21 0 5 -1 78 460.575 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(9,9-dimethyl-7-oxo-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)-4-methylbenzenesulfonamide N-(9,9-dimethyl-7-oxo-7,8,9,10-t…

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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) 5.72 -1.56 -20.12 1 5 0 76 433.529 3 ↓
    Hi High (pH 8-9.5) 5.72 -1.06 -63.68 0 5 -1 78 432.521 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-bromo-N-(7-keto-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-2-yl)benzamide 3-bromo-N-(7-keto-5,5-dimethyl-4…

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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) 4.14 -1.31 -11.73 1 4 0 59 379.279 2 ↓

    Analogs

    4889859
    4889859
    204289
    204289

    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
    Ref Reference (pH 7) 3.39 -0.51 -14.26 1 6 0 77 360.435 4 ↓

    Analogs

    6304626
    6304626
    6388196
    6388196

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(7-keto-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-2-yl)-4-phenoxy-benzamide N-(7-keto-5,5-dimethyl-4,6-dihyd…

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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) 5.11 0.11 -14.07 1 5 0 68 392.48 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-(diethylsulfamoyl)-N-(7-keto-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-2-yl)benzamide 4-(diethylsulfamoyl)-N-(7-keto-5…

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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) 3.42 -4.16 -18.05 1 7 0 96 435.571 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-(dimethylsulfamoyl)-N-(7-keto-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-2-yl)benzamide 4-(dimethylsulfamoyl)-N-(7-keto-…

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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) 2.67 -4.52 -18.32 1 7 0 96 407.517 4 ↓

    Analogs

    36633005
    36633005
    36633006
    36633006

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(7-keto-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-2-yl)-4-piperidinosulfonyl-benzamide N-(7-keto-5,5-dimethyl-4,6-dihyd…

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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) 3.57 -5.27 -17.53 1 7 0 96 447.582 4 ↓

    Analogs

    4889859
    4889859

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(7-keto-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-2-yl)-3-phenoxy-benzamide N-(7-keto-5,5-dimethyl-4,6-dihyd…

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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) 5.08 0.12 -16.81 1 5 0 68 392.48 4 ↓

    Analogs

    4889859
    4889859

    Draw Identity 99% 90% 80% 70%


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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 -0.18 -16.2 1 6 0 77 360.435 4 ↓

    Analogs

    9714692
    9714692

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(7-keto-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(tosylamino)benzamide N-(7-keto-5,5-dimethyl-4,6-dihyd…

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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) 4.52 -4.33 -20.39 2 7 0 105 469.588 5 ↓
    Hi High (pH 8-9.5) 4.52 -3.91 -58.56 1 7 -1 107 468.58 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(9-keto-7,7-dimethyl-6,8-dihydrodibenzofuran-2-yl)-2,4-dimethyl-benzenesulfonamide N-(9-keto-7,7-dimethyl-6,8-dihyd…

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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) 4.99 -1.34 -14.65 1 5 0 76 397.496 3 ↓
    Hi High (pH 8-9.5) 4.99 -0.78 -54.21 0 5 -1 78 396.488 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(9-keto-7,7-dimethyl-6,8-dihydrodibenzofuran-2-yl)benzenesulfonamide N-(9-keto-7,7-dimethyl-6,8-dihyd…

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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) 4.16 -2.16 -15.02 1 5 0 76 369.442 3 ↓
    Hi High (pH 8-9.5) 4.16 -1.58 -55.07 0 5 -1 78 368.434 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-bromo-N-(7,7-dimethyl-9-oxo-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)benzenesulfonamide 4-bromo-N-(7,7-dimethyl-9-oxo-6,…

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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) 4.97 -2.92 -13.74 1 5 0 76 448.338 3 ↓
    Hi High (pH 8-9.5) 4.97 -2.34 -49.5 0 5 -1 78 447.33 3 ↓

    Analogs

    26253072
    26253072
    26253079
    26253079

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4S,4aR,5aS,6R,12aR)-N-[[4-[N-(diaminomethylene)carbamimidoyl]piperazin-1-yl]methyl]-4-(dimethylamin (4S,4aR,5aS,6R,12aR)-N-[[4-[N-(d…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q7ZJM1-5-V Human Immunodeficiency Virus Type 1 Integrase (cluster #5 Of 6), Viral Viruses 900 0.19 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 300 0.21 Binding ≤ 1μM
    Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 300 0.21 Binding ≤ 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) -0.03 6.82 -141.64 8 14 -1 227 607.692 7 ↓
    Hi High (pH 8-9.5) -1.06 8.16 -76.54 7 14 -1 219 607.692 7 ↓
    Hi High (pH 8-9.5) -1.06 8.13 -80.06 8 14 0 221 608.7 7 ↓

    Analogs

    567763
    567763

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-(dimethylamino)-N-(7-keto-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-2-yl)benzamide 4-(dimethylamino)-N-(7-keto-5,5-…

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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) 3.46 -0.56 -14.09 1 5 0 62 343.452 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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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) 3.97 -1.33 -14.51 1 4 0 59 360.504 5 ↓

    Analogs

    567763
    567763

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-(diethylamino)-N-(7-keto-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-2-yl)benzamide 4-(diethylamino)-N-(7-keto-5,5-d…

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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) 4.21 -0.03 -13.58 1 5 0 62 371.506 5 ↓

    Analogs

    26253072
    26253072
    26253079
    26253079

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4S,4aR,5aS,6S,12aR)-N-[[4-[N-(diaminomethylene)carbamimidoyl]piperazin-1-yl]methyl]-4-(dimethylamin (4S,4aR,5aS,6S,12aR)-N-[[4-[N-(d…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q7ZJM1-5-V Human Immunodeficiency Virus Type 1 Integrase (cluster #5 Of 6), Viral Viruses 900 0.19 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 300 0.21 Binding ≤ 1μM
    Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 300 0.21 Binding ≤ 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) -0.03 6.68 -148.07 8 14 -1 227 607.692 7 ↓
    Hi High (pH 8-9.5) -1.06 8.07 -76.38 7 14 -1 219 607.692 7 ↓
    Hi High (pH 8-9.5) -1.06 8.04 -80.31 8 14 0 221 608.7 7 ↓

    Analogs

    2410271
    2410271
    2410272
    2410272

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[7-(4-fluorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-2-methyl-butanamide N-[7-(4-fluorophenyl)-5-oxo-7,8-…

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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) 3.84 1.16 -14.41 1 5 0 71 341.386 4 ↓

    Analogs

    2410271
    2410271
    2410272
    2410272

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[7-(4-fluorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-2-methyl-butanamide N-[7-(4-fluorophenyl)-5-oxo-7,8-…

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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) 3.84 1.16 -14.43 1 5 0 71 341.386 4 ↓

    Analogs

    2410271
    2410271
    2410272
    2410272

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[7-(4-fluorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-2-methyl-butanamide N-[7-(4-fluorophenyl)-5-oxo-7,8-…

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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) 3.84 1.16 -14.43 1 5 0 71 341.386 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: INN) INN)

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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) 4.68 3.05 -59.03 0 5 -1 77 396.507 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: INN) INN)

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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) 4.68 2.54 -52.27 0 5 -1 77 396.507 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: INN) INN)

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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) 4.68 2.48 -56.21 0 5 -1 77 396.507 5 ↓

    Analogs

    6355781
    6355781
    6355789
    6355789
    33810516
    33810516
    35450246
    35450246
    35450250
    35450250

    Draw Identity 99% 90% 80% 70%

    Popular Name: isopentylsulfanyl-(2-methoxyphenyl)-BLAHdione isopentylsulfanyl-(2-methoxyphen…

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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 10.6 -27.29 2 6 0 84 425.554 6 ↓

    Analogs

    6355781
    6355781
    6355789
    6355789
    33810516
    33810516
    35450246
    35450246
    35450250
    35450250

    Draw Identity 99% 90% 80% 70%

    Popular Name: isopentylsulfanyl-(2-methoxyphenyl)-BLAHdione isopentylsulfanyl-(2-methoxyphen…

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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 10.59 -27.24 2 6 0 84 425.554 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: dimethyl-(3-pyridyl)-thioxo-BLAHdione dimethyl-(3-pyridyl)-thioxo-BLAH…

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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) 1.06 7 -22.72 3 6 0 91 354.435 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3-methoxyphenyl)-dimethyl-phenyl-BLAHdione (3-methoxyphenyl)-dimethyl-pheny…

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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) 4.23 10.04 -71.98 1 6 -1 79 414.485 3 ↓
    Mid Mid (pH 6-8) 4.23 9.45 -21.57 2 6 0 76 415.493 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: dimethyl-(3-pyridyl)-thioxo-BLAHdione dimethyl-(3-pyridyl)-thioxo-BLAH…

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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) 1.06 7 -22.6 3 6 0 91 354.435 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3-methoxyphenyl)-dimethyl-phenyl-BLAHdione (3-methoxyphenyl)-dimethyl-pheny…

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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) 4.23 10.05 -72.04 1 6 -1 79 414.485 3 ↓
    Mid Mid (pH 6-8) 4.23 9.47 -21.63 2 6 0 76 415.493 3 ↓

    Analogs

    8440115
    8440115
    8440123
    8440123
    8440128
    8440128
    8440132
    8440132
    4386922
    4386922

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-(3-methoxyphenyl)-2-methyl-5-oxo-N-(2-pyridyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide 4-(3-methoxyphenyl)-2-methyl-5-o…

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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) 3.55 9.21 -20.43 2 6 0 80 389.455 4 ↓
    Lo Low (pH 4.5-6) 3.69 -2.08 -14.74 1 6 0 80 389.455 4 ↓

    Analogs

    8440115
    8440115
    8440123
    8440123
    8440128
    8440128
    8440132
    8440132
    4386922
    4386922

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-(3-methoxyphenyl)-2-methyl-5-oxo-N-(2-pyridyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide 4-(3-methoxyphenyl)-2-methyl-5-o…

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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) 3.55 9.23 -20.7 2 6 0 80 389.455 4 ↓
    Lo Low (pH 4.5-6) 3.69 -1.96 -14.91 1 6 0 80 389.455 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-butoxyphenyl)-dimethyl-BLAHone (4-butoxyphenyl)-dimethyl-BLAHone

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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) 3.73 10.77 -14.05 1 7 0 82 367.453 5 ↓
    Mid Mid (pH 6-8) 3.91 11.06 -33.46 2 7 1 87 368.461 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-butoxyphenyl)BLAHone (4-butoxyphenyl)BLAHone

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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) 3.08 9.88 -15.16 1 7 0 82 339.399 5 ↓
    Mid Mid (pH 6-8) 3.25 10.13 -33.77 2 7 1 87 340.407 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-butoxyphenyl)-dimethyl-BLAHone (4-butoxyphenyl)-dimethyl-BLAHone

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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) 3.73 10.78 -14.11 1 7 0 82 367.453 5 ↓
    Mid Mid (pH 6-8) 3.91 11.06 -33.09 2 7 1 87 368.461 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-butoxyphenyl)BLAHone (4-butoxyphenyl)BLAHone

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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) 3.08 9.87 -15.14 1 7 0 82 339.399 5 ↓
    Mid Mid (pH 6-8) 3.25 10.13 -33.59 2 7 1 87 340.407 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-butoxy-3-methoxy-phenyl)-dimethyl-BLAHone (4-butoxy-3-methoxy-phenyl)-dime…

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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) 3.32 10.67 -16.85 1 8 0 91 397.479 6 ↓
    Mid Mid (pH 6-8) 3.50 10.96 -37.4 2 8 1 96 398.487 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-butoxy-3-methoxy-phenyl)BLAHone (4-butoxy-3-methoxy-phenyl)BLAHone

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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) 2.67 9.76 -18.09 1 8 0 91 369.425 6 ↓
    Mid Mid (pH 6-8) 2.84 10.04 -37.6 2 8 1 96 370.433 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-butoxy-3-methoxy-phenyl)-dimethyl-BLAHone (4-butoxy-3-methoxy-phenyl)-dime…

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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) 3.32 10.67 -17 1 8 0 91 397.479 6 ↓
    Mid Mid (pH 6-8) 3.50 10.96 -36.97 2 8 1 96 398.487 6 ↓

    Parameters Provided:

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    Structural Results Found: (before additional filtering)

    SQL Query Was

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    //zinc12.docking.org/results/combination?ring.id=151&filter.purchasability=annotated

    Embed Link to Results

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