UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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

39289818
39289818

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Popular Name: 8-allyl-7-hydroxy-coumarin 8-allyl-7-hydroxy-coumarin

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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 990 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) 2.73 1.36 -12.33 1 3 0 50 202.209 2 ↓

Analogs

5921125
5921125
33696845
33696845
33696847
33696847
33696848
33696848
33696850
33696850

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Popular Name: dimethyl-oxo-N-tert-butyl-BLAHcarboxamide dimethyl-oxo-N-tert-butyl-BLAHca…

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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 6 0.43 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 6 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) 4.02 -1.25 -9.97 2 4 0 58 374.569 2 ↓

Analogs

33696845
33696845
33696847
33696847
33696848
33696848
33696850
33696850
5921059
5921059

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Popular Name: Dihydroproscar Dihydroproscar

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And 11 More

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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 6 0.43 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 6 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) 4.02 -1.71 -11.55 2 4 0 58 374.569 2 ↓

Analogs

5921059
5921059
5921125
5921125

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Popular Name: Dihydroproscar Dihydroproscar

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And 1 More

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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 6 0.43 Binding ≤ 10μM
S5A1-2-E Steroid 5-alpha-reductase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 6 0.43 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.43 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 6 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) 4.02 7.63 -11.15 2 4 0 58 374.569 2 ↓

Analogs

5921059
5921059
5921125
5921125

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Popular Name: Dihydroproscar Dihydroproscar

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And 2 More

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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 6 0.43 Binding ≤ 10μM
S5A1-2-E Steroid 5-alpha-reductase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 6 0.43 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.43 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 6 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) 4.02 7.53 -11.3 2 4 0 58 374.569 2 ↓

Analogs

33696847
33696847
33696848
33696848
33696850
33696850
5921059
5921059
5921125
5921125

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Popular Name: Dihydroproscar Dihydroproscar

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And 1 More

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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 6 0.43 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 6 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) 4.02 7.37 -12 2 4 0 58 374.569 2 ↓

Analogs

5921059
5921059
5921125
5921125

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Popular Name: Dihydroproscar Dihydroproscar

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And 1 More

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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 6 0.43 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 6 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) 4.02 7.2 -12.31 2 4 0 58 374.569 2 ↓

Analogs

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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

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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

37117475
37117475
37117476
37117476

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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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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

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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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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 ↓

Parameters Provided:

target.name = S5A1-2-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 'S5A1-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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