UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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

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Popular Name: ETIOCHOLANOLONE ETIOCHOLANOLONE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHB3-3-E Estradiol 17-beta-dehydrogenase 3 (cluster #3 Of 4), Eukaryotic Eukaryotes 330 0.43 Binding ≤ 10μM
GBRA2-4-E GABA Receptor Alpha-2 Subunit (cluster #4 Of 8), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRA3-4-E GABA Receptor Alpha-3 Subunit (cluster #4 Of 8), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRA4-4-E GABA Receptor Alpha-4 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRA5-2-E GABA Receptor Alpha-5 Subunit (cluster #2 Of 8), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRA6-3-E GABA Receptor Alpha-6 Subunit (cluster #3 Of 8), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRB1-2-E GABA Receptor Beta-1 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRB3-4-E GABA Receptor Beta-3 Subunit (cluster #4 Of 6), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRD-3-E GABA Receptor Delta Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRE-3-E GABA Receptor Epsilon Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRG1-2-E GABA Receptor Gamma-1 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRG3-3-E GABA Receptor Gamma-3 Subunit (cluster #3 Of 7), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRP-3-E GABA Receptor Pi Subunit (cluster #3 Of 6), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
Q91ZM7-2-E GABA Receptor Theta Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 3760 0.36 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 6.62 -6.45 1 2 0 37 290.447 0 ↓

Parameters Provided:

target.name = DHB3-3-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 'DHB3-3-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=DHB3-3-E&target.type=B10&filter.purchasability=purchasable

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