UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-N-(1,5-dimethylpyrazol-4-yl) 4-[3-[4-chloro-5-methyl-3-(trifl…

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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) 1.53 5.03 -20.24 2 10 0 112 472.859 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-N-(1,5-dimethylpyrazol-4-yl) 4-[3-[4-chloro-5-methyl-3-(trifl…

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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) 1.91 5.73 -21.92 2 10 0 112 486.886 8 ↓

Analogs

2782513
2782513

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Popular Name: 4-[3-(4-bromo-3-methyl-pyrazol-1-yl)propanoylamino]-N-(1,5-dimethylpyrazol-4-yl)-2-methyl-pyrazole-3 4-[3-(4-bromo-3-methyl-pyrazol-1…

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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) 0.53 4.25 -16.75 2 10 0 112 449.313 6 ↓

Analogs

2782513
2782513

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Popular Name: 4-[3-(4-bromo-3-methyl-pyrazol-1-yl)propanoylamino]-N-(1,5-dimethylpyrazol-4-yl)-2-ethyl-pyrazole-3- 4-[3-(4-bromo-3-methyl-pyrazol-1…

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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) 0.90 5.12 -17.08 2 10 0 112 463.34 7 ↓

Analogs

2782347
2782347

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Popular Name: N-(1,5-dimethylpyrazol-4-yl)-2-ethyl-4-[3-(5-methyl-4-nitro-pyrazol-1-yl)propanoylamino]pyrazole-3-c N-(1,5-dimethylpyrazol-4-yl)-2-e…

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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) 0.05 -0.23 -19.71 2 13 0 157 429.441 8 ↓

Analogs

2782347
2782347
2794140
2794140
2794206
2794206

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Popular Name: N-(1,5-dimethylpyrazol-4-yl)-2-methyl-4-[3-(5-methyl-4-nitro-pyrazol-1-yl)propanoylamino]pyrazole-3- N-(1,5-dimethylpyrazol-4-yl)-2-m…

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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) -0.32 4.14 -20.89 2 13 0 157 415.414 7 ↓

Parameters Provided:

ring.id = 242271
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 = 242271 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=242271&filter.purchasability=annotated

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