UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (E)-N-[2-(4-diethylaminophenyl)-6-methyl-benzotriazol-5-yl]-3-(3-nitrophenyl)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) 5.30 13.65 -59.94 2 9 0 110 471.541 8 ↓
Mid Mid (pH 6-8) 5.30 13.55 -24.76 1 9 0 109 470.533 8 ↓

Analogs

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

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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) 8.11 15.22 -13.19 1 5 0 60 473.02 8 ↓

Analogs

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

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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) 6.54 13.96 -20.94 1 8 0 106 475.936 8 ↓

Analogs

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Popular Name: (E)-N-[2-(4-butylphenyl)-6-methyl-benzotriazol-5-yl]-3-(2,4-dichlorophenyl)prop-2-enamide (E)-N-[2-(4-butylphenyl)-6-methy…

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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) 7.48 14.43 -21.67 1 5 0 60 479.411 7 ↓

Analogs

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

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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) 6.94 14.53 -27.69 1 8 0 106 489.963 8 ↓

Analogs

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

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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) 6.47 13.88 -55.46 2 6 0 64 495.434 7 ↓
Mid Mid (pH 6-8) 6.47 13.78 -19.47 1 6 0 63 494.426 7 ↓

Parameters Provided:

ring.id = 111272
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 = 111272 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=111272&filter.purchasability=annotated

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