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    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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    Analogs

    4903896
    4903896
    4903901
    4903901

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[(2,5-difluorophenyl)carbamoyl]-7-isopropylidene-norbornane-2-carboxylic 3-[(2,5-difluorophenyl)carbamoyl…

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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) 3.98 1.91 -46.3 1 4 -1 69 334.342 3 ↓

    Analogs

    15746604
    15746604
    5094787
    5094787
    5094788
    5094788

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[2-(1-cyclohexenyl)ethylcarbamoyl]-7-isopropylidene-norbornane-2-carboxylic 3-[2-(1-cyclohexenyl)ethylcarbam…

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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) 4.40 -0.43 -54.07 1 4 -1 69 330.448 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(benzylcarbamoyl)-7-isopropylidene-norbornane-2-carboxylic 3-(benzylcarbamoyl)-7-isopropyli…

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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 -0.41 -54.1 1 4 -1 69 312.389 4 ↓

    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
    Ref Reference (pH 7) 2.54 0.81 -65.56 1 5 0 64 320.433 3 ↓

    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
    Ref Reference (pH 7) 2.54 0.93 -74.68 1 5 0 64 320.433 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: benzhydrylidene-[(S)-hydroxy-phenyl-(2-pyridyl)methyl]BLAHdione benzhydrylidene-[(S)-hydroxy-phe…

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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) 4.47 14.81 -10.45 2 5 0 79 510.593 5 ↓
    Hi High (pH 8-9.5) 4.66 12.29 -49.02 1 5 -1 86 509.585 5 ↓
    Lo Low (pH 4.5-6) 4.47 13.04 -32.51 3 5 1 81 511.601 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(8S,9S,13S,14S)-2-methoxy-13-methyl-17-methylene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]p N-[(8S,9S,13S,14S)-2-methoxy-13-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 220 0.39 Functional ≤ 10μM
    Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 300 0.38 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z81057 Z81057 HUVEC (Umbilical Vein Endothelial Cells) 220 0.39 Functional ≤ 10μM
    Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 300 0.38 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) 4.36 8.91 -8.61 1 3 0 38 325.452 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bS)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-d (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R…

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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) 5.48 9.69 -47.21 3 3 1 46 412.638 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Lindenenol Lindenenol

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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) 3.26 5.8 -4.92 1 2 0 33 230.307 0 ↓

    Analogs

    27438291
    27438291

    Draw Identity 99% 90% 80% 70%

    Popular Name: Cyclopentanecarboxylic acid, 2-amino-4-ethylidene-, cis- (9CI) Cyclopentanecarboxylic acid, 2-a…

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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) 0.03 2.37 -37.85 3 3 0 68 155.197 1 ↓

    Analogs

    5758815
    5758815

    Draw Identity 99% 90% 80% 70%

    Popular Name: (8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phena (8S,9S,10R,13S,14S)-10,13-dimeth…

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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) 4.45 10.57 -7.97 0 1 0 17 282.427 0 ↓

    Analogs

    12496631
    12496631

    Draw Identity 99% 90% 80% 70%

    Popular Name: (6R,8S,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-17-methylene-7,8,9,11,12,14,15,16-octahydro-6H-cyclo (6R,8S,9S,10R,13S,14S)-6-hydroxy…

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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) 3.53 7.6 -6.98 1 2 0 37 298.426 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (6R,8S,9S,13S,14S)-13-methyl-17-methylene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren (6R,8S,9S,13S,14S)-13-methyl-17-…

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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 5.16 -4.49 2 2 0 40 284.399 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (8R,9S,10R,13S,14S)-13-methyl-17-methylene-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phe (8R,9S,10R,13S,14S)-13-methyl-17…

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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 10.56 -6.46 0 1 0 17 270.416 0 ↓

    Analogs

    38465390
    38465390
    38465391
    38465391

    Draw Identity 99% 90% 80% 70%

    Popular Name: (7R,8S,9S,13S,14S,17E)-17-[2-(2-dimethylaminoethyloxy)ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16 (7R,8S,9S,13S,14S,17E)-17-[2-(2-…

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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) 4.77 11.03 -34.67 2 3 1 34 384.584 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3S,3'R,3'aR,6'R,6aS,6bR,7'aR,9S,11aR,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-d (3S,3'R,3'aR,6'R,6aS,6bR,7'aR,9S…

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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) 5.48 8.65 -40.05 3 3 1 46 412.638 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3S,3'R,3'aR,6'S,6aS,6bR,7'aR,9S,11aR,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-d (3S,3'R,3'aR,6'S,6aS,6bR,7'aR,9S…

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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) 5.48 8.91 -44.58 3 3 1 46 412.638 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3S,3'R,3'aS,6'R,6aS,6bR,7'aR,9S,11aR,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-d (3S,3'R,3'aS,6'R,6aS,6bR,7'aR,9S…

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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) 5.48 9.38 -42.08 3 3 1 46 412.638 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3S,3'R,3'aS,6'S,6aS,6bR,7'aR,9S,11aR,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-d (3S,3'R,3'aS,6'S,6aS,6bR,7'aR,9S…

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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) 5.48 9.51 -42.3 3 3 1 46 412.638 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3R)-1-[(1R,4R)-3,3-dimethyl-2-methylene-norbornane-1-carbonyl]piperidine-3-carbonitrile (3R)-1-[(1R,4R)-3,3-dimethyl-2-m…

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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) 2.94 8.38 -10.28 0 3 0 44 272.392 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3R)-1-[(1S,4S)-3,3-dimethyl-2-methylene-norbornane-1-carbonyl]piperidine-3-carbonitrile (3R)-1-[(1S,4S)-3,3-dimethyl-2-m…

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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) 2.94 8.57 -10.51 0 3 0 44 272.392 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1R,5R)-N-(4-acetylphenyl)-6-methylene-4-oxo-bicyclo[3.2.1]oct-2-ene-1-carboxamide (1R,5R)-N-(4-acetylphenyl)-6-met…

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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) 1.99 7.36 -14.55 1 4 0 63 295.338 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1S,3S)-2-(2-methylpropylidene)cyclopentane-1,3-diol (1S,3S)-2-(2-methylpropylidene)c…

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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) 1.00 0.32 -4.57 2 2 0 40 156.225 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1R,3R)-2-(2-methylpropylidene)cyclopentane-1,3-diol (1R,3R)-2-(2-methylpropylidene)c…

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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) 1.00 0.33 -4.61 2 2 0 40 156.225 1 ↓

    Analogs

    17148413
    17148413
    1561963
    1561963

    Draw Identity 99% 90% 80% 70%

    Popular Name: Delta-2, beta-norbornane ethanol, 3,3-dimethyl Delta-2, beta-norbornane ethanol…

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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) 2.57 -0.65 -2.94 1 1 0 20 166.264 1 ↓

    Analogs

    12370133
    12370133
    34530797
    34530797
    8536278
    8536278

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(3,3-dimethylbicyclo[2.2.1]hept-2-yliden)propanoic acid 3-(3,3-dimethylbicyclo[2.2.1]hep…

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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) 2.72 1.69 -48.57 0 2 -1 40 193.266 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1S,4R)-4-amino-3,3-dimethyl-2-methylene-norbornane-1-carboxylic (1S,4R)-4-amino-3,3-dimethyl-2-m…

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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) 1.37 3.29 -80.64 3 3 0 68 195.262 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1R,4S)-4-amino-3,3-dimethyl-2-methylene-norbornane-1-carboxylic (1R,4S)-4-amino-3,3-dimethyl-2-m…

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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) 1.37 3.32 -80.21 3 3 0 68 195.262 1 ↓

    Analogs

    6468595
    6468595
    6469414
    6469414

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3S,8R,9R,10S,13R,14S,16E,17S)-16-[(4-chlorophenyl)methylene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14, (3S,8R,9R,10S,13R,14S,16E,17S)-1…

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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) 6.13 -2.14 -5.62 2 2 0 40 413.001 1 ↓

    Analogs

    6468595
    6468595
    6469414
    6469414

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3S,8R,9R,10S,13S,14S,16E,17S)-16-[(4-chlorophenyl)methylene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14, (3S,8R,9R,10S,13S,14S,16E,17S)-1…

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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) 6.13 -2.36 -4.94 2 2 0 40 413.001 1 ↓

    Analogs

    6468595
    6468595
    6469414
    6469414

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3S,8R,9S,10S,13R,14S,16E,17S)-16-[(4-chlorophenyl)methylene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14, (3S,8R,9S,10S,13R,14S,16E,17S)-1…

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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) 6.13 -1.38 -5.01 2 2 0 40 413.001 1 ↓

    Analogs

    6468595
    6468595
    6469414
    6469414

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3S,8R,9S,10S,13S,14S,16E,17S)-16-[(4-chlorophenyl)methylene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14, (3S,8R,9S,10S,13S,14S,16E,17S)-1…

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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) 6.13 -2.44 -5.34 2 2 0 40 413.001 1 ↓

    Analogs

    1149829
    1149829
    9425489
    9425489

    Draw Identity 99% 90% 80% 70%

    Popular Name: bis(4-methoxyphenyl)methylene-(m-tolyl)BLAHdione bis(4-methoxyphenyl)methylene-(m…

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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) 6.19 14.72 -10.71 0 5 0 56 477.56 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R,8S,9R,10S,13S,14S,17R)-17-acetyl-2-bromo-6-chloro-17-hydroxy-10,13-dimethyl-16-methylene-1,2,8,9 (2R,8S,9R,10S,13S,14S,17R)-17-ac…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    FNTA-3-E Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 1800 0.30 Binding ≤ 10μM
    FNTB-3-E Protein Farnesyltransferase Beta Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 1800 0.30 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    FNTB_HUMAN P49356 Protein Farnesyltransferase Beta Subunit, Human 1800 0.30 Binding ≤ 10μM
    FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 1800 0.30 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) 3.94 9.06 -10.93 1 3 0 54 453.804 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R,8S,9R,10S,13S,14R,17R)-17-acetyl-2-bromo-6-chloro-17-hydroxy-10,13-dimethyl-16-methylene-1,2,8,9 (2R,8S,9R,10S,13S,14R,17R)-17-ac…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    FNTA-3-E Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 1800 0.30 Binding ≤ 10μM
    FNTB-3-E Protein Farnesyltransferase Beta Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 1800 0.30 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    FNTB_HUMAN P49356 Protein Farnesyltransferase Beta Subunit, Human 1800 0.30 Binding ≤ 10μM
    FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 1800 0.30 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) 3.94 9.17 -10.75 1 3 0 54 453.804 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R,8S,9R,10S,13R,14S,17R)-17-acetyl-2-bromo-6-chloro-17-hydroxy-10,13-dimethyl-16-methylene-1,2,8,9 (2R,8S,9R,10S,13R,14S,17R)-17-ac…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    FNTA-3-E Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 1800 0.30 Binding ≤ 10μM
    FNTB-3-E Protein Farnesyltransferase Beta Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 1800 0.30 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    FNTB_HUMAN P49356 Protein Farnesyltransferase Beta Subunit, Human 1800 0.30 Binding ≤ 10μM
    FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 1800 0.30 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) 3.94 8.8 -10.39 1 3 0 54 453.804 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R,8S,9R,10S,13R,14R,17R)-17-acetyl-2-bromo-6-chloro-17-hydroxy-10,13-dimethyl-16-methylene-1,2,8,9 (2R,8S,9R,10S,13R,14R,17R)-17-ac…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    FNTA-3-E Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 1800 0.30 Binding ≤ 10μM
    FNTB-3-E Protein Farnesyltransferase Beta Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 1800 0.30 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    FNTB_HUMAN P49356 Protein Farnesyltransferase Beta Subunit, Human 1800 0.30 Binding ≤ 10μM
    FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 1800 0.30 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) 3.94 8.95 -10.28 1 3 0 54 453.804 1 ↓

    Analogs

    3860467
    3860467

    Draw Identity 99% 90% 80% 70%

    Popular Name: dihydroxy-methyl-methylene-oxo-BLAHcarboxylic dihydroxy-methyl-methylene-oxo-B…

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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) -0.13 3.68 -52.39 2 6 -1 107 345.371 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: bis-p-tolylmethylene-(3-nitrophenyl)BLAHdione bis-p-tolylmethylene-(3-nitrophe…

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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) 6.49 17.31 -11.56 0 6 0 83 476.532 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: bis-p-tolylmethylene-(4-nitrophenyl)BLAHdione bis-p-tolylmethylene-(4-nitrophe…

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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) 6.51 17.38 -9.19 0 6 0 83 476.532 4 ↓

    Analogs

    34953749
    34953749
    6394831
    6394831
    6394833
    6394833

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1R,4R)-3,3-dimethyl-2-methylene-N-(2-morpholinoethyl)norbornane-1-carboxamide (1R,4R)-3,3-dimethyl-2-methylene…

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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) 2.34 4.09 -8.99 1 4 0 42 292.423 4 ↓

    Analogs

    34953749
    34953749
    6394831
    6394831
    6394833
    6394833

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1S,4S)-3,3-dimethyl-2-methylene-N-(2-morpholinoethyl)norbornane-1-carboxamide (1S,4S)-3,3-dimethyl-2-methylene…

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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) 2.34 4.09 -9 1 4 0 42 292.423 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-amine 3-[3-(2-furyl)-1,2,4-oxadiazol-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) 2.32 4.65 -13.19 1 5 0 76 273.317 2 ↓
    Mid Mid (pH 6-8) 2.72 4.46 -10.68 2 5 0 78 273.317 2 ↓

    Analogs

    14455717
    14455717

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3aR,6aR,7S,7aS)-7-hydroxy-2,2,4,6a-tetramethyl-1,3,3a,6,7,7a-hexahydrocyclopenta[f]pentalen-5-one (3aR,6aR,7S,7aS)-7-hydroxy-2,2,4…

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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) 2.75 5.96 -5.29 1 2 0 37 234.339 0 ↓

    Analogs

    14455717
    14455717

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3aS,6aR,7S,7aS)-7-hydroxy-2,2,4,6a-tetramethyl-1,3,3a,6,7,7a-hexahydrocyclopenta[f]pentalen-5-one (3aS,6aR,7S,7aS)-7-hydroxy-2,2,4…

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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) 2.75 5.6 -6.88 1 2 0 37 234.339 0 ↓

    Analogs

    14455717
    14455717

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3aR,6aR,7S,7aR)-7-hydroxy-2,2,4,6a-tetramethyl-1,3,3a,6,7,7a-hexahydrocyclopenta[f]pentalen-5-one (3aR,6aR,7S,7aR)-7-hydroxy-2,2,4…

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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) 2.75 5.8 -6.75 1 2 0 37 234.339 0 ↓

    Analogs

    14455717
    14455717

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3aS,6aR,7S,7aR)-7-hydroxy-2,2,4,6a-tetramethyl-1,3,3a,6,7,7a-hexahydrocyclopenta[f]pentalen-5-one (3aS,6aR,7S,7aR)-7-hydroxy-2,2,4…

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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) 2.75 5.25 -7.43 1 2 0 37 234.339 0 ↓

    Analogs

    14486105
    14486105
    14486106
    14486106
    36374743
    36374743
    4104838
    4104838
    4104839
    4104839

    Draw Identity 99% 90% 80% 70%

    Popular Name: acetoxy-dimethyl-methylene-BLAHcarboxylic acetoxy-dimethyl-methylene-BLAHc…

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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) 4.46 10.93 -59.68 0 4 -1 66 359.486 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2E)-2-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocycl (2E)-2-[(3S,8R,9S,10R,13S,14S)-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) 4.35 8.13 -7.21 1 2 0 37 314.469 1 ↓

    Analogs

    8738321
    8738321
    8738322
    8738322

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(3R,5S,8R,9S,10S,13S,14R,17E)-17-[1-(2,5-dioxopyrrolidin-1-yl)ethylidene]-10,13-dimethyl-1,2,3,4,5, [(3R,5S,8R,9S,10S,13S,14R,17E)-1…

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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) 4.98 13.55 -13.83 0 5 0 64 441.612 3 ↓

    Parameters Provided:

    ring.id = 1098
filter.purchasability = annotated
page.format = targets
page.num = 1

    Structural Results Found: (before additional filtering)

    SQL Query Was

    SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 1098 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=1098&filter.purchasability=annotated

    Embed Link to Results

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