UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-amino-5-(5-quinolyl)-1,2,4-triazole-3-thiol 4-amino-5-(5-quinolyl)-1,2,4-tri…

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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) 1.93 5.71 -42.74 2 5 -1 70 242.287 1 ↓
Mid Mid (pH 6-8) 1.21 5.68 -11.7 3 5 0 73 243.295 1 ↓

Analogs

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Popular Name: 2-[[4-amino-5-(5-quinolyl)-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-amino-5-(5-quinolyl)-1,2,4…

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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) 1.38 7.04 -47.02 2 7 -1 110 300.323 4 ↓

Analogs

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Popular Name: 5-(5-quinolyl)-4H-1,2,4-triazole-3-thiol 5-(5-quinolyl)-4H-1,2,4-triazole…

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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) 2.48 5.95 -43.73 1 4 -1 54 227.272 1 ↓
Mid Mid (pH 6-8) 2.48 5.71 -23.32 2 4 0 56 228.28 1 ↓

Parameters Provided:

ring.id = 214933
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 214933 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=214933&filter.purchasability=annotated

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