UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Acetophenazine Acetophenazine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-1-E Androgen Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 800 0.29 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) 3.51 8.26 -43.85 2 5 1 50 412.579 7 ↓
Mid Mid (pH 6-8) 3.51 6.01 -12.22 1 5 0 49 411.571 7 ↓

Analogs

538564
538564

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Popular Name: BICALUTAMIDE BICALUTAMIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-4-E Androgen Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 365 0.31 Binding ≤ 10μM
ANDR-4-E Androgen Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 670 0.30 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 7200 0.25 Binding ≤ 10μM
Q5EM59-1-E Androgen Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 940 0.29 Binding ≤ 10μM
ANDR-3-E Androgen Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 890 0.29 Functional ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1819 0.28 Functional ≤ 10μM
Z80243-1-O MDA-MB-453 (Breast Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 173 0.33 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 1000 0.29 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.15 4.04 -16.77 2 6 0 107 430.379 6 ↓

Analogs

4214784
4214784
11677093
11677093
11677097
11677097
11677102
11677102
12496362
12496362

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Popular Name: 17-hydroxy-13,17-dimethyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 17-hydroxy-13,17-dimethyl-1,2,6,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 2 0.58 Binding ≤ 10μM
SHBG-1-E Testis-specific Androgen-binding Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.56 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) 3.08 7.42 -8.24 1 2 0 37 284.399 0 ↓

Analogs

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Popular Name: Periciazine Periciazine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 7000 0.28 Binding ≤ 10μM
ANDR-1-E Androgen Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3000 0.30 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 230 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) 3.14 9.92 -49.3 2 4 1 53 366.51 4 ↓

Analogs

3881974
3881974
3881975
3881975
3881976
3881976
3881977
3881977
4015070
4015070

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Popular Name: STANOLONE STANOLONE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 3200 0.37 Binding ≤ 10μM
CP19A-2-E Cytochrome P450 19A1 (cluster #2 Of 3), Eukaryotic Eukaryotes 220 0.44 Binding ≤ 10μM
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2100 0.38 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 440 0.42 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 3 0.57 Functional ≤ 10μM
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 4490 0.36 Functional ≤ 10μM
SHBG-1-E Testis-specific Androgen-binding Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 23 0.51 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) 3.43 6.99 -5.86 1 2 0 37 290.447 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-(4-Hydroxybutyl)-4,4-dimethyl-5-oxo-2-thioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile 4-[3-(4-Hydroxybutyl)-4,4-dimeth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-4-E Androgen Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 2 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) 2.96 1.44 -16.2 1 5 0 67 385.411 6 ↓

Analogs

8585919
8585919
8585920
8585920
8585921
8585921

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Popular Name: 1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane; 1-(1,2-Dibromoethyl)-3,4-dibromocyclohexane; 4-(1,2-Dibromoethyl)-1,2-dibromocyclohexane; BRN 1927455; CCRIS 3743; Citex BCL 462; Cyclohexane, 1,2-dibromo-4-(1,2-dibromoethyl)-; EINECS 222-036-8; HSDB 6146; LS- 1,2-Dibromo-4-(1,2-dibromoethyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 163 0.79 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) 4.26 -1.66 -5.61 0 0 0 0 427.8 2 ↓

Analogs

8585920
8585920
8585921
8585921
8585918
8585918

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Popular Name: 1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane; 1-(1,2-Dibromoethyl)-3,4-dibromocyclohexane; 4-(1,2-Dibromoethyl)-1,2-dibromocyclohexane; BRN 1927455; CCRIS 3743; Citex BCL 462; Cyclohexane, 1,2-dibromo-4-(1,2-dibromoethyl)-; EINECS 222-036-8; HSDB 6146; LS- 1,2-Dibromo-4-(1,2-dibromoethyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 163 0.79 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) 4.26 -1.74 -4.62 0 0 0 0 427.8 2 ↓

Analogs

8585921
8585921
8585918
8585918
8585919
8585919

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Popular Name: 1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane; 1-(1,2-Dibromoethyl)-3,4-dibromocyclohexane; 4-(1,2-Dibromoethyl)-1,2-dibromocyclohexane; BRN 1927455; CCRIS 3743; Citex BCL 462; Cyclohexane, 1,2-dibromo-4-(1,2-dibromoethyl)-; EINECS 222-036-8; HSDB 6146; LS- 1,2-Dibromo-4-(1,2-dibromoethyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 163 0.79 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) 4.26 -1.61 -2.55 0 0 0 0 427.8 2 ↓

Analogs

8585918
8585918
8585919
8585919
8585920
8585920

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Popular Name: 1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane; 1-(1,2-Dibromoethyl)-3,4-dibromocyclohexane; 4-(1,2-Dibromoethyl)-1,2-dibromocyclohexane; BRN 1927455; CCRIS 3743; Citex BCL 462; Cyclohexane, 1,2-dibromo-4-(1,2-dibromoethyl)-; EINECS 222-036-8; HSDB 6146; LS- 1,2-Dibromo-4-(1,2-dibromoethyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 163 0.79 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) 4.26 8.26 -3.12 0 0 0 0 427.8 2 ↓

Analogs

11592545
11592545
11592546
11592546
103270
103270
490793
490793

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Popular Name: Testosterone Testosterone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 5 0.55 Binding ≤ 10μM
CP19A-2-E Cytochrome P450 19A1 (cluster #2 Of 3), Eukaryotic Eukaryotes 600 0.41 Binding ≤ 10μM
S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1900 0.38 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1900 0.38 Binding ≤ 10μM
SGMR1-2-E Sigma Opioid Receptor (cluster #2 Of 6), Eukaryotic Eukaryotes 1200 0.39 Binding ≤ 10μM
SHBG-1-E Testis-specific Androgen-binding Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 14 0.52 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 3 0.57 Functional ≤ 10μM
CP3A4-3-E Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic Eukaryotes 10000 0.33 ADME/T ≤ 10μM
ERG2-1-F C-8 Sterol Isomerase (cluster #1 Of 2), Fungal Fungi 7760 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) 3.25 7.07 -7.05 1 2 0 37 288.431 0 ↓
Ref Reference (pH 7) 3.99 5.16 -4.08 2 2 0 40 288.431 0 ↓

Analogs

897408
897408

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Popular Name: BICALUTAMIDE BICALUTAMIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-4-E Androgen Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 11 0.38 Binding ≤ 10μM
ANDR-4-E Androgen Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 670 0.30 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 7200 0.25 Binding ≤ 10μM
Q5EM59-1-E Androgen Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 940 0.29 Binding ≤ 10μM
ANDR-3-E Androgen Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 270 0.32 Functional ≤ 10μM
ANDR-3-E Androgen Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 890 0.29 Functional ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1819 0.28 Functional ≤ 10μM
Z80243-1-O MDA-MB-453 (Breast Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 173 0.33 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 870 0.29 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 1000 0.29 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.15 4.05 -16.95 2 6 0 107 430.379 6 ↓

Analogs

103270
103270
490793
490793

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Popular Name: Mibolerone Mibolerone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1 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) 3.92 -0.08 -6.89 1 2 0 37 302.458 0 ↓

Analogs

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Popular Name: USAN) USAN)

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-1-E Androgen Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2000 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) 3.65 -2.5 -14.64 1 5 0 72 416.587 1 ↓

Analogs

36747497
36747497

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Popular Name: Hydroxyflutamide Hydroxyflutamide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-4-E Androgen Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 2100 0.40 Binding ≤ 10μM
ANDR-3-E Androgen Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 52 0.51 Functional ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2013 0.40 Functional ≤ 10μM
Z80243-1-O MDA-MB-453 (Breast Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 26 0.53 Functional ≤ 10μM
Z80453-2-O SC-3 (cluster #2 Of 2), Other Other 52 0.51 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.08 3.1 -9.74 2 6 0 95 292.213 4 ↓
Hi High (pH 8-9.5) 3.39 9.26 -58.21 6 8 1 129 493.591 6 ↓

Analogs

3991693
3991693

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Popular Name: (R)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-(4-nitro-3-(trifluoromethyl)phenyl)propanamide (R)-3-(4-acetamidophenoxy)-2-hyd…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-1-E Androgen Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.38 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) 2.60 4.85 -18.42 3 9 0 133 441.362 8 ↓

Analogs

31490050
31490050
33753847
33753847
33753848
33753848

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Popular Name: Fluphenazine hydrochloride Fluphenazine hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT6R-1-E Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.34 Binding ≤ 10μM
ADCY2-2-E Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic Eukaryotes 80 0.33 Binding ≤ 10μM
ADCY3-2-E Adenylate Cyclase Type III (cluster #2 Of 2), Eukaryotic Eukaryotes 80 0.33 Binding ≤ 10μM
ADCY4-2-E Adenylate Cyclase Type IV (cluster #2 Of 2), Eukaryotic Eukaryotes 80 0.33 Binding ≤ 10μM
ADCY5-2-E Adenylate Cyclase Type V (cluster #2 Of 2), Eukaryotic Eukaryotes 80 0.33 Binding ≤ 10μM
ADCY6-2-E Adenylate Cyclase Type VI (cluster #2 Of 2), Eukaryotic Eukaryotes 80 0.33 Binding ≤ 10μM
ADCY8-1-E Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.33 Binding ≤ 10μM
ANDR-1-E Androgen Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 800 0.28 Binding ≤ 10μM
D4A3N4-1-E Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 80 0.33 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 179 0.31 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.40 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 21 0.36 Binding ≤ 10μM
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.35 Binding ≤ 10μM
Q8CFM9-1-E Adenylate Cyclase Type VII (cluster #1 Of 1), Eukaryotic Eukaryotes 80 0.33 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3700 0.25 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3700 0.25 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3700 0.25 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3700 0.25 Binding ≤ 10μM
DRD2-14-E Dopamine D2 Receptor (cluster #14 Of 24), Eukaryotic Eukaryotes 1 0.42 Binding ≤ 10μM
PDR5-1-F Pleiotropic ABC Efflux Transporter Of Multiple Drugs (cluster #1 Of 1), Fungal Fungi 1700 0.27 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3162 0.26 Functional ≤ 10μM
Z50466-4-O Trypanosoma Cruzi (cluster #4 Of 8), Other Other 4000 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) 4.51 8.77 -46.48 2 4 1 33 438.539 7 ↓
Mid Mid (pH 6-8) 4.51 6.53 -7.87 1 4 0 32 437.531 7 ↓

Analogs

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Popular Name: 4-(3-(4-Hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile 4-(3-(4-Hydroxybutyl)-4,4-dimeth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-4-E Androgen Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 26 0.41 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 1000 0.32 Binding ≤ 10μM
ANDR-3-E Androgen Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 40 0.40 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.41 2.45 -11.43 1 6 0 84 369.343 6 ↓

Analogs

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Popular Name: BMS-564929 BMS-564929

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-1-E Androgen Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.58 Binding ≤ 10μM
ANDR-1-E Androgen Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 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) 1.33 -1.19 -16.06 1 6 0 84 305.721 1 ↓

Analogs

120294
120294
2046798
2046798

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Popular Name: ANDROSTENEDIONE ANDROSTENEDIONE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-2-E Cytochrome P450 19A1 (cluster #2 Of 3), Eukaryotic Eukaryotes 300 0.43 Binding ≤ 10μM
DHB3-3-E Estradiol 17-beta-dehydrogenase 3 (cluster #3 Of 4), Eukaryotic Eukaryotes 758 0.41 Binding ≤ 10μM
S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2700 0.37 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 84 0.47 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 64 0.48 Functional ≤ 10μM
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 10000 0.33 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) 3.06 9.29 -10.68 0 2 0 34 286.415 0 ↓
Ref Reference (pH 7) 3.06 9.39 -9.03 0 2 0 34 286.415 0 ↓

Analogs

4024886
4024886
4024887
4024887
4024888
4024888

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Popular Name: (17-acetyl-10,13-dimethyl-6-methylene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthr (17-acetyl-10,13-dimethyl-6-meth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 160 0.34 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 160 0.34 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 12 0.40 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) 3.88 4.3 -14.74 0 4 0 60 384.516 3 ↓

Analogs

16921576
16921576
17002611
17002611
4081582
4081582
4081584
4081584

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Popular Name: 1-TESTOSTERONE 1-TESTOSTERONE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 2 0.58 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) 3.41 -0.28 -6.66 1 2 0 37 288.431 0 ↓

Analogs

36371892
36371892
36371893
36371893
36371895
36371895

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Popular Name: 17-Hydroxyandrost-1-en-3-one 17-Hydroxyandrost-1-en-3-one

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 2 0.58 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) 3.41 6.95 -6.89 1 2 0 37 288.431 0 ↓

Analogs

36371892
36371892
36371893
36371893
36371895
36371895

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Popular Name: 17-Hydroxyandrost-1-en-3-one 17-Hydroxyandrost-1-en-3-one

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 2 0.58 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) 3.41 6.78 -6.43 1 2 0 37 288.431 0 ↓

Analogs

36371892
36371892
36371893
36371893
36371895
36371895

Draw Identity 99% 90% 80% 70%

Popular Name: 1-TESTOSTERONE 1-TESTOSTERONE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 2 0.58 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) 3.41 6.87 -6.56 1 2 0 37 288.431 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: hydroxy-trimethyl-BLAHone hydroxy-trimethyl-BLAHone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 7 0.52 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) 3.33 -0.43 -7.45 1 3 0 40 303.446 0 ↓

Analogs

4533106
4533106
4533107
4533107
4533108
4533108
5275546
5275546
5275570
5275570

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Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 480 0.37 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 480 0.37 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 140 0.40 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) 4.12 3.24 -10.7 0 3 0 43 330.468 2 ↓

Analogs

4533107
4533107
4533108
4533108
16265012
16265012
16265016
16265016
33952942
33952942

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Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 480 0.37 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 480 0.37 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 140 0.40 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) 4.12 3.37 -10.54 0 3 0 43 330.468 2 ↓

Analogs

4533108
4533108
16265012
16265012
16265016
16265016
33952942
33952942
3927798
3927798

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Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 480 0.37 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 480 0.37 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 140 0.40 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) 4.12 3.16 -10.44 0 3 0 43 330.468 2 ↓

Analogs

16265012
16265012
16265016
16265016
33952942
33952942
3927798
3927798

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Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 480 0.37 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 480 0.37 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 140 0.40 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) 4.12 3.4 -10.68 0 3 0 43 330.468 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3aR,3bR,5aR,9aR,9bR,11aS)-1-acetyl-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro- (1S,3aR,3bR,5aR,9aR,9bR,11aS)-1-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S5A1-2-E Steroid 5-alpha-reductase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 23 0.45 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 23 0.45 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 210 0.39 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) 3.52 9.41 -11.05 0 3 0 37 331.5 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3aS,3bR,5aR,9aR,9bR,11aS)-1-acetyl-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro- (1S,3aS,3bR,5aR,9aR,9bR,11aS)-1-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S5A1-2-E Steroid 5-alpha-reductase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 23 0.45 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 23 0.45 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 210 0.39 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) 3.52 9.42 -11.19 0 3 0 37 331.5 1 ↓

Analogs

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Popular Name: 17 beta-N,N-diethylcarbamoyl-4-methyl-4-aza-5 alpha-androstan-3-one; 17-N,N-diethyl-4-methyl-3-oxo-4-azaandrostane-17-carboxamide; 17-N,N-diethylcarbamoyl-4-methyl-4-azaandrostane-3-one; 17-beta-N,N-Diethylcarbamoyl-4-methyl-4-aza-5-alpha-androstan-3-one 17 beta-N,N-diethylcarbamoyl-4-m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
3BHS1-2-E 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type I (cluster #2 Of 2), Eukaryotic Eukaryotes 20 0.38 Binding ≤ 10μM
3BHS2-1-E 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.38 Binding ≤ 10μM
S5A1-2-E Steroid 5-alpha-reductase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
S5A1-2-E Steroid 5-alpha-reductase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
S5A1-2-E Steroid 5-alpha-reductase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 11 0.40 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.41 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 11 0.40 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 463 0.32 Functional ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 2800 0.28 Functional ≤ 10μM
Z80453-1-O SC-3 (cluster #1 Of 2), Other Other 463 0.32 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) 4.07 1.74 -12.57 0 4 0 40 388.596 3 ↓

Analogs

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Popular Name: 17 beta-N,N-diethylcarbamoyl-4-methyl-4-aza-5 alpha-androstan-3-one; 17-N,N-diethyl-4-methyl-3-oxo-4-azaandrostane-17-carboxamide; 17-N,N-diethylcarbamoyl-4-methyl-4-azaandrostane-3-one; 17-beta-N,N-Diethylcarbamoyl-4-methyl-4-aza-5-alpha-androstan-3-one 17 beta-N,N-diethylcarbamoyl-4-m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
3BHS1-2-E 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type I (cluster #2 Of 2), Eukaryotic Eukaryotes 20 0.38 Binding ≤ 10μM
3BHS2-1-E 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.38 Binding ≤ 10μM
S5A1-2-E Steroid 5-alpha-reductase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
S5A1-2-E Steroid 5-alpha-reductase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
S5A1-2-E Steroid 5-alpha-reductase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 11 0.40 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.41 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 11 0.40 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 463 0.32 Functional ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 2800 0.28 Functional ≤ 10μM
Z80453-1-O SC-3 (cluster #1 Of 2), Other Other 463 0.32 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) 4.07 1.63 -12.67 0 4 0 40 388.596 3 ↓

Analogs

4031200
4031200
4031201
4031201
4031202
4031202
4531990
4531990
4531991
4531991

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Popular Name: 3-KETO-4-ETIOCHOLENIC ACID 3-KETO-4-ETIOCHOLENIC ACID

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 660 0.38 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 660 0.38 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 8900 0.31 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) 3.51 1.72 -55.96 0 3 -1 57 315.433 1 ↓

Analogs

4031201
4031201
4031202
4031202
5275845
5275845
5275941
5275941
5276679
5276679

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Popular Name: 3-KETO-4-ETIOCHOLENIC ACID 3-KETO-4-ETIOCHOLENIC ACID

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 660 0.38 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 660 0.38 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 8900 0.31 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) 3.51 1.88 -54.25 0 3 -1 57 315.433 1 ↓

Analogs

4031202
4031202
5275845
5275845
5275941
5275941
5276679
5276679
5276768
5276768

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Popular Name: 3-KETO-4-ETIOCHOLENIC ACID 3-KETO-4-ETIOCHOLENIC ACID

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 660 0.38 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 660 0.38 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 8900 0.31 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) 3.51 1.66 -59.52 0 3 -1 57 315.433 1 ↓

Analogs

13542590
13542590
13542591
13542591
13542592
13542592
33968173
33968173
33968174
33968174

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Popular Name: 3-KETO-4-ETIOCHOLENIC ACID 3-KETO-4-ETIOCHOLENIC ACID

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 660 0.38 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 660 0.38 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 8900 0.31 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) 3.51 1.86 -54.38 0 3 -1 57 315.433 1 ↓

Analogs

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Popular Name: androstane-3,17-dione androstane-3,17-dione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 20 0.51 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) 3.24 2.13 -8.78 0 2 0 34 288.431 0 ↓

Analogs

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Popular Name: androstane-3,17-dione androstane-3,17-dione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 20 0.51 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) 3.24 2.25 -8.28 0 2 0 34 288.431 0 ↓

Analogs

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Popular Name: androstane-3,17-dione androstane-3,17-dione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 20 0.51 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) 3.24 2.18 -8.86 0 2 0 34 288.431 0 ↓

Analogs

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Popular Name: androstane-3,17-dione androstane-3,17-dione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 20 0.51 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) 3.24 2.15 -8.2 0 2 0 34 288.431 0 ↓

Analogs

4292886
4292886
4292888
4292888

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Popular Name: methylBLAHone methylBLAHone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 0.35 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 0.35 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 30 0.46 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.09 0.93 -8.4 0 2 0 26 314.469 0 ↓

Analogs

37117475
37117475
37117476
37117476

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3aS,3bR,5aR,9aR,9bR,11aS)-1-[(1S)-1-hydroxyethyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10, (1S,3aS,3bR,5aR,9aR,9bR,11aS)-1-…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S5A1-2-E Steroid 5-alpha-reductase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 19 0.45 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 19 0.45 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 74 0.42 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) 3.70 7.71 -6.9 1 3 0 41 333.516 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3aS,3bR,5aR,9aR,9bR,11aS)-1-[(1R)-1-hydroxyethyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10, (1S,3aS,3bR,5aR,9aR,9bR,11aS)-1-…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S5A1-2-E Steroid 5-alpha-reductase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 19 0.45 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 19 0.45 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 74 0.42 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) 3.70 7.18 -7.64 1 3 0 41 333.516 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Methyl 4-aza-5alpha-Androsta-1-en-3-one-17beta-Carboxylate Methyl 4-aza-5alpha-Androsta-1-e…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 3200 0.32 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 7.73 -11 1 4 0 55 331.456 2 ↓

Analogs

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Popular Name: (4aR,4bS,6aS,7S,9aS,9bS,11aR)-Methyl4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylate (4aR,4bS,6aS,7S,9aS,9bS,11aR)-Me…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 3200 0.32 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 7.74 -10.92 1 4 0 55 331.456 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,4bS,6aS,7S,9aS,9bS,11aR)-Methyl4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylate (4aR,4bS,6aS,7S,9aS,9bS,11aR)-Me…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 3200 0.32 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 7.7 -11.74 1 4 0 55 331.456 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Methyl 4-aza-5alpha-Androsta-1-en-3-one-17beta-Carboxylate Methyl 4-aza-5alpha-Androsta-1-e…

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Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 3200 0.32 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 7.66 -10.83 1 4 0 55 331.456 2 ↓

Parameters Provided:

annotation.name = ANDR_RAT
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'ANDR\\_RAT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=ANDR_RAT&filter.purchasability=purchasable

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