UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (E)-N-[[2-(4-butylphenyl)-6-methyl-benzotriazol-5-yl]carbamothioyl]-3-phenyl-prop-2-enamide (E)-N-[[2-(4-butylphenyl)-6-meth…

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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) 5.93 14.57 -33.43 2 6 0 72 469.614 9 ↓

Analogs

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Popular Name: (E)-N-[[2-(4-diethylaminophenyl)-6-methyl-benzotriazol-5-yl]carbamothioyl]-3-phenyl-prop-2-enamide (E)-N-[[2-(4-diethylaminophenyl)…

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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) 4.92 14.01 -61.18 3 7 0 76 485.637 9 ↓
Mid Mid (pH 6-8) 4.92 13.9 -27.26 2 7 0 75 484.629 9 ↓

Analogs

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Popular Name: (E)-N-[[2-(4-butylphenyl)-6-chloro-benzotriazol-5-yl]carbamothioyl]-3-phenyl-prop-2-enamide (E)-N-[[2-(4-butylphenyl)-6-chlo…

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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) 6.16 14.35 -27.15 2 6 0 72 490.032 9 ↓

Parameters Provided:

ring.id = 111054
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 = 111054 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=111054&filter.purchasability=annotated

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