UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(1S,2R,4S)-1,7,7-trimethylnorbornan-2-yl] [(1S,2R,4S)-1,7,7-trimethylnorbo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 590 0.44 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 97 0.49 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) 3.36 9.35 -7.83 0 3 0 39 273.376 4 ↓

Analogs

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Popular Name: [(1R,2R,4R)-1,7,7-trimethylnorbornan-2-yl] [(1R,2R,4R)-1,7,7-trimethylnorbo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 590 0.44 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 97 0.49 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) 3.36 9.41 -7.8 0 3 0 39 273.376 4 ↓

Analogs

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Popular Name: DNC010988 DNC010988

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 670 0.45 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) 2.64 6.81 -7.63 2 3 0 44 257.333 5 ↓

Analogs

13404244
13404244
330207
330207

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Popular Name: DNC010985 DNC010985

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 8330 0.36 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) 4.39 10.76 -14.16 0 6 0 92 270.244 4 ↓

Analogs

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Popular Name: DNC010978 DNC010978

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1820 0.42 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) 3.43 0.21 -7.12 2 3 0 44 255.317 4 ↓

Analogs

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Popular Name: Biochanin A Biochanin A

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 400 0.43 Binding ≤ 10μM
AOFB-4-E Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic Eukaryotes 400 0.43 Binding ≤ 10μM
CBR1-1-E Carbonyl Reductase [NADPH] 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2030 0.38 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 10 0.53 Binding ≤ 10μM
DHB2-1-E Estradiol 17-beta-dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 9900 0.33 Binding ≤ 10μM
Q965D7-2-E Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic Eukaryotes 8000 0.34 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) 2.80 3.23 -13.43 2 5 0 80 284.267 2 ↓

Analogs

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Popular Name: 4-methoxybenzoic-acid-[(1S)-1-(imidazol-1-ylmethyl)-2-phenoxy-ethyl]-ester 4-methoxybenzoic-acid-[(1S)-1-(i…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 17 0.42 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) 3.52 11.13 -11.95 0 6 0 63 352.39 9 ↓
Mid Mid (pH 6-8) 3.52 11.65 -31.97 1 6 1 64 353.398 9 ↓

Analogs

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Popular Name: 4-methoxybenzoic-acid-[(1R)-1-(imidazol-1-ylmethyl)-2-phenoxy-ethyl]-ester 4-methoxybenzoic-acid-[(1R)-1-(i…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 17 0.42 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) 3.52 11.49 -11.97 0 6 0 63 352.39 9 ↓
Mid Mid (pH 6-8) 3.52 12 -34.39 1 6 1 64 353.398 9 ↓

Analogs

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Popular Name: 2-(4-butoxyphenyl)pyridine 2-(4-butoxyphenyl)pyridine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3570 0.45 Binding ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 487 0.52 ADME/T ≤ 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) 4.08 8.19 -6.47 0 2 0 22 227.307 5 ↓
Lo Low (pH 4.5-6) 4.08 8.4 -31.82 1 2 1 23 228.315 5 ↓

Analogs

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Popular Name: Myricetin Myricetin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.30 Binding ≤ 10μM
INSR-1-E Insulin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2600 0.34 Binding ≤ 10μM
KD4DL-1-E Lysine-specific Demethylase 4D-like (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.34 Binding ≤ 10μM
LGUL-2-E Glyoxalase I (cluster #2 Of 2), Eukaryotic Eukaryotes 560 0.38 Binding ≤ 10μM
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.34 Binding ≤ 10μM
MYLK-1-E Myosin Light Chain Kinase, Smooth Muscle (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.35 Binding ≤ 10μM
Q965D5-1-E Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.39 Binding ≤ 10μM
Q965D7-2-E Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 0.35 Binding ≤ 10μM
XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 2380 0.34 Binding ≤ 10μM
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 370 0.39 ADME/T ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 27 0.46 ADME/T ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 6310 0.32 Functional ≤ 10μM
FPS-1-V Tyrosine-protein Kinase Transforming Protein FPS (cluster #1 Of 1), Viral Viruses 1800 0.35 Binding ≤ 10μM
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 7600 0.31 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) 1.39 -5.05 -14 6 8 0 152 318.237 1 ↓
Mid Mid (pH 6-8) 1.65 -4.78 -43.31 5 8 -1 154 317.229 1 ↓

Analogs

7040782
7040782

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Popular Name: 2-(3-pyridylmethylidene)-1,2,3,4-tetrahydronaphthalen-1-one 2-(3-pyridylmethylidene)-1,2,3,4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.39 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 9200 0.39 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) 2.84 0.93 -8.41 0 2 0 30 235.286 1 ↓
Lo Low (pH 4.5-6) 2.84 1.04 -41.8 1 2 1 31 236.294 1 ↓

Analogs

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Popular Name: 1-(2,4-dichlorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one 1-(2,4-dichlorophenyl)-3-phenyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 441 0.39 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) 3.97 12.98 -6.38 0 4 0 48 344.201 4 ↓

Analogs

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Popular Name: 1-[(2S)-2-(imidazol-1-ylmethyl)morpholin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone 1-[(2S)-2-(imidazol-1-ylmethyl)m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 59 0.37 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) 0.61 7.56 -20.92 0 8 0 75 375.425 7 ↓
Mid Mid (pH 6-8) 0.61 8.04 -47.24 1 8 1 76 376.433 7 ↓

Analogs

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Popular Name: 1-[(2R)-2-(imidazol-1-ylmethyl)morpholin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone 1-[(2R)-2-(imidazol-1-ylmethyl)m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 59 0.37 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) 0.61 7.55 -20.37 0 8 0 75 375.425 7 ↓
Mid Mid (pH 6-8) 0.61 8.03 -47.08 1 8 1 76 376.433 7 ↓

Analogs

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Popular Name: 7-methoxy-1'-[2-(1,2,4-triazol-1-yl)acetyl]spiro[chroman-2,4'-piperidine]-4-one 7-methoxy-1'-[2-(1,2,4-triazol-1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 5790 0.28 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) 0.59 8.19 -20.22 0 8 0 87 356.382 3 ↓

Analogs

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Popular Name: N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenyl-propyl]-2-(1,2,4-triazol-1-yl)acetamide N-[(1S)-1-(2,3-dihydro-1,4-benzo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 991 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) 1.08 10.53 -22.3 1 7 0 78 378.432 7 ↓

Analogs

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Popular Name: N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenyl-propyl]-2-(1,2,4-triazol-1-yl)acetamide N-[(1R)-1-(2,3-dihydro-1,4-benzo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 991 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) 1.08 10.72 -26.56 1 7 0 78 378.432 7 ↓

Analogs

19717390
19717390

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Popular Name: (3S)-1-(3-tert-butyl-4-methoxy-phenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine (3S)-1-(3-tert-butyl-4-methoxy-p…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 9 0.42 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) 3.40 9.2 -15.1 0 6 0 64 391.537 6 ↓
Mid Mid (pH 6-8) 3.40 9.71 -42.45 1 6 1 66 392.545 6 ↓

Analogs

19717389
19717389

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Popular Name: (3R)-1-(3-tert-butyl-4-methoxy-phenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine (3R)-1-(3-tert-butyl-4-methoxy-p…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 9 0.42 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) 3.40 9.48 -13.98 0 6 0 64 391.537 6 ↓
Mid Mid (pH 6-8) 3.40 9.99 -43.15 1 6 1 66 392.545 6 ↓

Analogs

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Popular Name: 1-[3-[5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]propyl]-2-methyl-imidazole 1-[3-[5-(7-methoxy-3,4-dihydro-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 498 0.33 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) 1.47 11.01 -39.96 1 7 1 65 369.445 6 ↓
Mid Mid (pH 6-8) 1.47 10.58 -17.35 0 7 0 63 368.437 6 ↓
Mid Mid (pH 6-8) 1.47 11.47 -88.24 2 7 2 66 370.453 6 ↓

Analogs

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Popular Name: (2S)-2-(imidazol-1-ylmethyl)-4-(4-methoxyphenyl)sulfonyl-morpholine (2S)-2-(imidazol-1-ylmethyl)-4-(…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 79 0.43 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) 0.82 4.72 -15.43 0 7 0 74 337.401 5 ↓
Mid Mid (pH 6-8) 0.82 5.23 -39.55 1 7 1 75 338.409 5 ↓

Analogs

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Popular Name: (2R)-2-(imidazol-1-ylmethyl)-4-(4-methoxyphenyl)sulfonyl-morpholine (2R)-2-(imidazol-1-ylmethyl)-4-(…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 79 0.43 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) 0.82 4.7 -15.09 0 7 0 74 337.401 5 ↓
Mid Mid (pH 6-8) 0.82 5.22 -41.89 1 7 1 75 338.409 5 ↓

Analogs

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Popular Name: 1-[4-[(2S)-2-(imidazol-1-ylmethyl)morpholin-4-yl]sulfonylphenyl]ethanone 1-[4-[(2S)-2-(imidazol-1-ylmethy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 67 0.42 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) 0.66 5.83 -18.47 0 7 0 82 349.412 5 ↓
Mid Mid (pH 6-8) 0.66 6.42 -42.88 1 7 1 83 350.42 5 ↓

Analogs

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Popular Name: 1-[4-[(2R)-2-(imidazol-1-ylmethyl)morpholin-4-yl]sulfonylphenyl]ethanone 1-[4-[(2R)-2-(imidazol-1-ylmethy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 67 0.42 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) 0.66 5.82 -18.04 0 7 0 82 349.412 5 ↓
Mid Mid (pH 6-8) 0.66 6.42 -44.17 1 7 1 83 350.42 5 ↓

Analogs

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Popular Name: 2-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(imidazol-1-ylmethyl)morpholin-4-yl]ethanone 2-(1,3-benzodioxol-5-yl)-1-[(2S)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 47 0.43 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) 0.87 7.07 -18.38 0 7 0 66 329.356 4 ↓
Mid Mid (pH 6-8) 0.87 7.55 -44.43 1 7 1 67 330.364 4 ↓

Analogs

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Popular Name: 2-(1,3-benzodioxol-5-yl)-1-[(2R)-2-(imidazol-1-ylmethyl)morpholin-4-yl]ethanone 2-(1,3-benzodioxol-5-yl)-1-[(2R)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 47 0.43 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) 0.87 7.07 -18.14 0 7 0 66 329.356 4 ↓
Mid Mid (pH 6-8) 0.87 7.55 -43.45 1 7 1 67 330.364 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-imidazol-1-ylpropyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide N-(3-imidazol-1-ylpropyl)-2,2-di…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 499 0.35 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) 0.79 3.41 -18.85 2 8 0 102 364.427 6 ↓
Mid Mid (pH 6-8) 0.79 3.92 -47.35 3 8 1 104 365.435 6 ↓

Analogs

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Popular Name: DNC005629 DNC005629

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.58 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 4810 0.37 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) 4.29 10.54 -8 0 1 0 13 255.32 1 ↓
Lo Low (pH 4.5-6) 4.29 10.83 -38.27 1 1 1 14 256.328 1 ↓

Analogs

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Popular Name: DNC006349 DNC006349

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1268 0.49 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.67 Binding ≤ 10μM
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1085 0.49 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 6045 0.43 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) 3.15 9.2 -4.81 0 1 0 13 221.303 1 ↓
Lo Low (pH 4.5-6) 3.15 9.48 -34.74 1 1 1 14 222.311 1 ↓

Analogs

13736319
13736319

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Popular Name: 4-((5-Methoxy-2,3-dihydro-1H-inden-2-yl)methyl)pyridine 4-((5-Methoxy-2,3-dihydro-1H-ind…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 240 0.51 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) 3.03 8.23 -7.01 0 2 0 22 239.318 3 ↓
Lo Low (pH 4.5-6) 3.03 8.51 -37.32 1 2 1 23 240.326 3 ↓

Analogs

13736316
13736316

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Popular Name: 4-((5-Methoxy-2,3-dihydro-1H-inden-2-yl)methyl)pyridine 4-((5-Methoxy-2,3-dihydro-1H-ind…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 240 0.51 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) 3.03 8.13 -6.47 0 2 0 22 239.318 3 ↓
Lo Low (pH 4.5-6) 3.03 8.41 -36.82 1 2 1 23 240.326 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(Pyridin-4-ylmethyl)-2,3-dihydro-1H-inden-5-ol 2-(Pyridin-4-ylmethyl)-2,3-dihyd…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1900 0.47 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) 2.49 6.08 -7.19 1 2 0 33 225.291 2 ↓
Lo Low (pH 4.5-6) 2.49 6.36 -37.7 2 2 1 34 226.299 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(Pyridin-4-ylmethyl)-2,3-dihydro-1H-inden-5-ol 2-(Pyridin-4-ylmethyl)-2,3-dihyd…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1900 0.47 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) 2.49 5.98 -6.75 1 2 0 33 225.291 2 ↓
Lo Low (pH 4.5-6) 2.49 6.26 -37.35 2 2 1 34 226.299 2 ↓

Analogs

519174
519174

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Popular Name: LIQUIRITIGENIN LIQUIRITIGENIN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 340 0.48 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) 2.20 -2.65 -8.62 2 4 0 66 256.257 1 ↓

Analogs

5430812
5430812

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Popular Name: gamma-Mangostin gamma-Mangostin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 6900 0.25 Binding ≤ 10μM
FAS-1-E Fatty Acid Synthase (cluster #1 Of 2), Eukaryotic Eukaryotes 1240 0.29 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 800 0.29 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 2000 0.28 Binding ≤ 10μM
NANH-1-B Sialidase (cluster #1 Of 1), Bacterial Bacteria 800 0.29 Binding ≤ 10μM
Z80156-12-O HL-60 (Promyeloblast Leukemia Cells) (cluster #12 Of 12), Other Other 6100 0.25 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) 6.05 4.64 -11.98 4 6 0 111 396.439 4 ↓
Hi High (pH 8-9.5) 6.05 6.27 -51.41 3 6 -1 114 395.431 4 ↓
Hi High (pH 8-9.5) 6.05 6.19 -66.49 3 6 -1 114 395.431 4 ↓

Analogs

13736295
13736295

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Methoxy-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-inden-1-one 5-Methoxy-2-(pyridin-4-ylmethyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3400 0.40 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) 2.37 7.31 -10.75 0 3 0 39 253.301 3 ↓
Lo Low (pH 4.5-6) 2.37 7.59 -34.72 1 3 1 40 254.309 3 ↓

Analogs

13736292
13736292

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Methoxy-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-inden-1-one 5-Methoxy-2-(pyridin-4-ylmethyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3400 0.40 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) 2.37 7.31 -10.74 0 3 0 39 253.301 3 ↓
Lo Low (pH 4.5-6) 2.37 7.59 -34.76 1 3 1 40 254.309 3 ↓

Analogs

1550212
1550212

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Popular Name: Het-0016 Het-0016

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 272 0.61 Binding ≤ 10μM
CP4AA-1-E Cytochrome P450 4A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 35 0.70 Binding ≤ 10μM
CP4AB-1-E Cytochrome P450 4A11 (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.75 Binding ≤ 10μM
CP4AE-1-E Cytochrome P450 4A3 (cluster #1 Of 2), Eukaryotic Eukaryotes 35 0.70 Binding ≤ 10μM
CP4F2-1-E Cytochrome P450 4F2 (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.75 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 2300 0.53 Binding ≤ 10μM
CP1A2-3-E Cytochrome P450 1A2 (cluster #3 Of 3), Eukaryotic Eukaryotes 461 0.59 ADME/T ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 4170 0.50 ADME/T ≤ 10μM
Z50587-3-O Homo Sapiens (cluster #3 Of 9), Other Other 9 0.75 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) 3.57 6.95 -6.04 2 3 0 45 206.289 5 ↓

Analogs

6116357
6116357
6116557
6116557

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-1-(4-aminophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (1R,5S)-1-(4-aminophenyl)-3-azab…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1000 0.56 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1800 0.54 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) -0.05 1.34 -8.81 3 4 0 72 202.213 1 ↓

Analogs

5336937
5336937

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Popular Name: 2-(4-pyridylmethylene)indan-1-one 2-(4-pyridylmethylene)indan-1-one

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 5500 0.43 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) 2.45 7.95 -11.08 0 2 0 30 221.259 1 ↓
Lo Low (pH 4.5-6) 2.45 8.23 -34.33 1 2 1 31 222.267 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: STX-64 STX-64

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-12-E Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic Eukaryotes 3450 0.36 Binding ≤ 10μM
CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 12 0.53 Binding ≤ 10μM
CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 1050 0.40 Binding ≤ 10μM
CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 755 0.41 Binding ≤ 10μM
CAH2-15-E Carbonic Anhydrase II (cluster #15 Of 15), Eukaryotic Eukaryotes 21 0.51 Binding ≤ 10μM
CAH4-14-E Carbonic Anhydrase IV (cluster #14 Of 16), Eukaryotic Eukaryotes 24 0.51 Binding ≤ 10μM
CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 765 0.41 Binding ≤ 10μM
CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 720 0.41 Binding ≤ 10μM
CAH6-8-E Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic Eukaryotes 653 0.41 Binding ≤ 10μM
CAH7-8-E Carbonic Anhydrase VII (cluster #8 Of 8), Eukaryotic Eukaryotes 23 0.51 Binding ≤ 10μM
CAH9-11-E Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic Eukaryotes 34 0.50 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 300 0.43 Binding ≤ 10μM
STS-1-E Steryl-sulfatase Precursor (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.54 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) 2.42 -4.16 -15.28 2 6 0 99 309.343 2 ↓

Analogs

6116357
6116357
6116557
6116557

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5R)-1-(4-aminophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (1S,5R)-1-(4-aminophenyl)-3-azab…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1800 0.54 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) -0.05 1.34 -8.81 3 4 0 72 202.213 1 ↓

Analogs

13232857
13232857

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Popular Name: Rogletimide Rogletimide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 5000 0.46 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) 0.40 -0.84 -11.41 1 4 0 59 218.256 2 ↓
Lo Low (pH 4.5-6) 0.40 -0.73 -41.34 2 4 1 60 219.264 2 ↓

Analogs

11535892
11535892

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Popular Name: Rogletimide Rogletimide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 5000 0.46 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.44 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) 0.40 2.56 -11.38 1 4 0 59 218.256 2 ↓
Lo Low (pH 4.5-6) 0.40 2.84 -41.28 2 4 1 60 219.264 2 ↓

Analogs

643138
643138

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Popular Name: Ketoconazole Ketoconazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-1-E Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 247 0.26 Binding ≤ 10μM
CP11A-2-E Cytochrome P450 11A1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2950 0.22 Binding ≤ 10μM
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 589 0.24 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3980 0.21 Binding ≤ 10μM
CP21A-1-E Cytochrome P450 21 (cluster #1 Of 1), Eukaryotic Eukaryotes 4460 0.21 Binding ≤ 10μM
CP51A-1-E Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic Eukaryotes 1600 0.23 Binding ≤ 10μM
CP7A1-1-E Cytochrome P450 7A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 540 0.24 Binding ≤ 10μM
CP2A2-1-E Cytochrome P450 2A2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1080 0.23 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 570 0.24 ADME/T ≤ 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) 3.77 13.08 -47.53 1 8 1 70 532.448 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-6-methoxy-2-(4-pyridylmethylene)tetralin-1-one (2E)-6-methoxy-2-(4-pyridylmethy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 8900 0.35 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) 3.00 7.62 -8.77 0 3 0 39 265.312 2 ↓
Lo Low (pH 4.5-6) 3.00 7.9 -42.52 1 3 1 40 266.32 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005632 DNC005632

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 22 0.54 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.49 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) 4.31 11.03 -4.82 0 1 0 13 257.336 3 ↓
Lo Low (pH 4.5-6) 4.31 11.32 -32.07 1 1 1 14 258.344 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005631 DNC005631

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.58 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 2740 0.39 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) 4.24 10.7 -7.25 0 1 0 13 255.32 1 ↓
Lo Low (pH 4.5-6) 4.24 10.98 -39.53 1 1 1 14 256.328 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Abyssinone II Abyssinone II

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 600 0.36 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) 4.45 -1.44 -8.68 2 4 0 66 324.376 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Abyssinone II Abyssinone II

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 600 0.36 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) 4.45 -1.44 -8.71 2 4 0 66 324.376 3 ↓

Parameters Provided:

target.name = CP19A-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'CP19A-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=CP19A-1-E&target.type=B10&filter.purchasability=purchasable

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