UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[[4-(3-ethoxypropyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4 4-[[4-(3-ethoxypropyl)-5-(4-pyri…

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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) 3.28 9.8 -51.22 1 9 -1 126 484.583 10 ↓

Analogs

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Popular Name: 3-methyl-6-oxo-4-[[4-propyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7H-thieno[5,4-b]pyridin 3-methyl-6-oxo-4-[[4-propyl-5-(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) 3.53 9.76 -50.29 1 8 -1 117 440.53 7 ↓

Analogs

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Popular Name: 4-[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4-b]pyridine 4-[[4-allyl-5-(4-pyridyl)-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) 3.29 9.49 -50.95 1 8 -1 117 438.514 7 ↓

Parameters Provided:

ring.id = 117040
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 = 117040 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=117040&filter.purchasability=annotated

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