UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(3-chlorophenyl)pyrazolidine-3,5-dione 1-(3-chlorophenyl)pyrazolidine-3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-3-E Heat Shock Protein HSP 90-alpha (cluster #3 Of 3), Eukaryotic Eukaryotes 4100 0.54 Functional ≤ 10μM
HS90B-3-E Heat Shock Protein HSP 90-beta (cluster #3 Of 3), Eukaryotic Eukaryotes 4100 0.54 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) 1.23 3.33 -9.02 1 4 0 49 210.62 1 ↓

Analogs

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Popular Name: 1-benzyl-3-(4-morpholinophenyl)amino-pyrrolidine-2,5-dione 1-benzyl-3-(4-morpholinophenyl)a…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-3-E Heat Shock Protein HSP 90-alpha (cluster #3 Of 3), Eukaryotic Eukaryotes 1900 0.30 Functional ≤ 10μM
HS90B-3-E Heat Shock Protein HSP 90-beta (cluster #3 Of 3), Eukaryotic Eukaryotes 1900 0.30 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) 2.60 7.51 -11.15 1 6 0 62 365.433 5 ↓
Lo Low (pH 4.5-6) 2.60 8.14 -38.85 2 6 1 63 366.441 5 ↓
Lo Low (pH 4.5-6) 2.60 8.15 -38.89 2 6 1 63 366.441 5 ↓

Analogs

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Popular Name: N-(4-hydroxy-3-methyl-phenyl)-3-methoxy-benzamide N-(4-hydroxy-3-methyl-phenyl)-3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-3-E Heat Shock Protein HSP 90-alpha (cluster #3 Of 3), Eukaryotic Eukaryotes 2500 0.41 Functional ≤ 10μM
HS90B-3-E Heat Shock Protein HSP 90-beta (cluster #3 Of 3), Eukaryotic Eukaryotes 2500 0.41 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) 3.23 -1.13 -13.3 2 4 0 58 257.289 3 ↓

Analogs

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Popular Name: N-(4-chloro-2-hydroxy-phenyl)benzenesulfonamide N-(4-chloro-2-hydroxy-phenyl)ben…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-3-E Heat Shock Protein HSP 90-alpha (cluster #3 Of 3), Eukaryotic Eukaryotes 2000 0.44 Functional ≤ 10μM
HS90B-3-E Heat Shock Protein HSP 90-beta (cluster #3 Of 3), Eukaryotic Eukaryotes 2000 0.44 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) 3.09 2.1 -8.9 2 4 0 66 283.736 3 ↓
Mid Mid (pH 6-8) 3.09 2.86 -40.38 1 4 -1 69 282.728 3 ↓

Parameters Provided:

target.name = HS90B-3-E
target.type = F10
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 'HS90B-3-E' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=HS90B-3-E&target.type=F10&filter.purchasability=purchasable

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