UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4135128
4135128

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Popular Name: keto-N-[3-(trifluoromethyl)phenyl]BLAHcarbothioamide keto-N-[3-(trifluoromethyl)pheny…

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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) 2.99 0.93 -27.35 1 4 0 37 393.434 4 ↓

Analogs

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Popular Name: 3-[(ketoBLAHcarbothioyl)amino]benzoic-acid-ethyl-ester 3-[(ketoBLAHcarbothioyl)amino]be…

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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) 2.64 -0.15 -28.49 1 6 0 63 397.5 6 ↓

Analogs

4135137
4135137
6548295
6548295

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Popular Name: N-(2,5-dimethoxyphenyl)-keto-BLAHcarbothioamide N-(2,5-dimethoxyphenyl)-keto-BLA…

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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) 2.16 -1.11 -32.62 1 6 0 55 385.489 5 ↓

Parameters Provided:

ring.id = 232082
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 = 232082 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=232082&filter.purchasability=annotated

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