UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(5-amino-8-quinolyl)-N-methyl-piperidine-4-carboxamide 1-(5-amino-8-quinolyl)-N-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) 1.61 3.94 -13.34 3 5 0 71 284.363 2 ↓
Mid Mid (pH 6-8) 1.61 4.76 -31.17 4 5 1 72 285.371 2 ↓

Analogs

48278738
48278738
4004576
4004576

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Popular Name: 1-(5-nitro-8-quinolyl)piperidin-4-amine 1-(5-nitro-8-quinolyl)piperidin-…

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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) 1.48 5.63 -51.04 3 6 1 90 273.316 2 ↓

Analogs

44514779
44514779

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Popular Name: [1-(5-nitro-8-quinolyl)-4-piperidyl]methanol [1-(5-nitro-8-quinolyl)-4-piperi…

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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) 2.35 5.7 -8.16 1 6 0 82 287.319 3 ↓

Parameters Provided:

ring.id = 64415
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 = 64415 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=64415&filter.purchasability=annotated

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