UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2,4-dimethyl-5-(8-quinolyl)pyrazol-3-amine 2,4-dimethyl-5-(8-quinolyl)pyraz…

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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) 2.00 5.9 -26.23 3 4 1 58 239.302 1 ↓
Mid Mid (pH 6-8) 2.00 5.83 -14.44 2 4 0 57 238.294 1 ↓

Analogs

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Popular Name: 2-methyl-5-(8-quinolyl)pyrazol-3-amine 2-methyl-5-(8-quinolyl)pyrazol-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) 1.62 5.45 -14.33 2 4 0 57 224.267 1 ↓
Mid Mid (pH 6-8) 1.62 5.44 -26.82 3 4 1 58 225.275 1 ↓

Analogs

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Popular Name: 2-[5-amino-3-(8-quinolyl)pyrazol-1-yl]ethanol 2-[5-amino-3-(8-quinolyl)pyrazol…

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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) 0.99 2.97 -14.45 3 5 0 77 254.293 3 ↓
Mid Mid (pH 6-8) 0.99 2.96 -27.1 4 5 1 78 255.301 3 ↓

Analogs

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Popular Name: 4-ethyl-2-methyl-5-(8-quinolyl)pyrazol-3-amine 4-ethyl-2-methyl-5-(8-quinolyl)p…

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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) 2.47 6.66 -26.1 3 4 1 58 253.329 2 ↓
Mid Mid (pH 6-8) 2.47 6.46 -14.29 2 4 0 57 252.321 2 ↓

Analogs

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Popular Name: 4-isobutyl-2-methyl-5-(8-quinolyl)pyrazol-3-amine 4-isobutyl-2-methyl-5-(8-quinoly…

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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 7.88 -26.28 3 4 1 58 281.383 3 ↓
Mid Mid (pH 6-8) 2.85 7.52 -14.05 2 4 0 57 280.375 3 ↓

Parameters Provided:

ring.id = 214910
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 = 214910 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=214910&filter.purchasability=annotated

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