UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2Z)-2-[[(4-fluorophenyl)methylamino]-hydroxy-methylene]-9,9-dimethyl-8-(1H-pyrazol-5-ylmethyl)-6,7- (2Z)-2-[[(4-fluorophenyl)methyla…

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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) 1.24 4.06 -15.38 3 9 0 116 426.452 5 ↓
Mid Mid (pH 6-8) 1.31 3.11 -47.64 4 9 1 121 427.46 5 ↓
Mid Mid (pH 6-8) 1.24 6.98 -79.77 3 9 0 120 426.452 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[[(4-fluorophenyl)methylamino]-hydroxy-methylene]-9,9-dimethyl-8-[(2-methylpyrazol-3-yl)methy (2Z)-2-[[(4-fluorophenyl)methyla…

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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) 1.31 5.16 -16.16 2 9 0 105 440.479 5 ↓
Mid Mid (pH 6-8) 1.31 8.01 -78.62 2 9 0 109 440.479 5 ↓
Mid Mid (pH 6-8) 1.31 6.09 -60.02 1 9 -1 108 439.471 5 ↓

Parameters Provided:

ring.id = 15046
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 = 15046 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=15046&filter.purchasability=annotated

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