UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[3-[4-(2-methylpropanoyl)piperazin-1-yl]-3-oxo-propyl]-3-phenyl-urea 1-[3-[4-(2-methylpropanoyl)piper…

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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) 1.40 5.26 -21.7 2 7 0 82 346.431 5 ↓

Analogs

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Popular Name: 1-[3-(4-methylpiperazin-1-yl)-3-oxo-propyl]-3-(4-nitrophenyl)urea 1-[3-(4-methylpiperazin-1-yl)-3-…

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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) 0.92 3.38 -21.56 2 9 0 110 335.364 5 ↓
Mid Mid (pH 6-8) 0.92 5.72 -61.22 3 9 1 112 336.372 5 ↓

Analogs

6293664
6293664

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Popular Name: 1-(4-cyanophenyl)-3-[3-(4-methylpiperazin-1-yl)-3-oxo-propyl]urea 1-(4-cyanophenyl)-3-[3-(4-methyl…

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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) 0.71 3.04 -20.53 2 7 0 88 315.377 4 ↓
Mid Mid (pH 6-8) 0.71 5.4 -59.6 3 7 1 90 316.385 4 ↓

Parameters Provided:

ring.id = 53907
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 = 53907 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=53907&filter.purchasability=annotated

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