UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 8-(3-methylpyrazol-1-yl)quinolin-5-amine 8-(3-methylpyrazol-1-yl)quinolin…

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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) 1.79 5.16 -14.52 2 4 0 57 224.267 1 ↓
Lo Low (pH 4.5-6) 1.79 5.12 -25.28 3 4 1 58 225.275 1 ↓

Analogs

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Popular Name: 8-(3-isopropylpyrazol-1-yl)quinolin-5-amine 8-(3-isopropylpyrazol-1-yl)quino…

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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) 2.85 6.43 -14.21 2 4 0 57 252.321 2 ↓
Lo Low (pH 4.5-6) 2.85 6.38 -23.74 3 4 1 58 253.329 2 ↓

Analogs

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Popular Name: 1-(5-amino-8-quinolyl)pyrazole-3-carboxamide 1-(5-amino-8-quinolyl)pyrazole-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) 0.63 1.35 -16.36 4 6 0 100 253.265 2 ↓

Analogs

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Popular Name: 1-(5-amino-8-quinolyl)-N-methyl-pyrazole-3-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) 1.00 2.84 -16.91 3 6 0 86 267.292 2 ↓

Analogs

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Popular Name: 1-(5-amino-8-quinolyl)pyrazole-4-carboxamide 1-(5-amino-8-quinolyl)pyrazole-4…

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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) 0.31 1.33 -16.98 4 6 0 100 253.265 2 ↓

Parameters Provided:

ring.id = 28535
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 = 28535 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=28535&filter.purchasability=annotated

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