UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

32250146
32250146

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Popular Name: 2-phenyl-1H-imidazole-4,5-dicarboxylic acid; 888-60-8; nsc4623 2-phenyl-1H-imidazole-4,5-dicarb…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PIN1-1-E Peptidyl-prolyl Cis-trans Isomerase NIMA-interacting 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 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) 1.67 6.36 -132.07 1 6 -2 109 230.179 3 ↓
Lo Low (pH 4.5-6) 1.67 6.79 -73.54 2 6 -1 110 231.187 3 ↓

Analogs

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Popular Name: 1H-Benzimidazole-2-carboxylic acid, 6-cyano- 1H-Benzimidazole-2-carboxylic ac…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PIN1-1-E Peptidyl-prolyl Cis-trans Isomerase NIMA-interacting 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.50 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) 0.84 4.3 -45.17 1 5 -1 93 186.15 1 ↓

Parameters Provided:

target.name = PIN1-1-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 'PIN1-1-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=PIN1-1-E&target.type=B10&filter.purchasability=purchasable

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