UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2778300
2778300

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Popular Name: N-[3-cyano-5-(diethylcarbamoyl)-4-methyl-2-thienyl]-1-ethyl-5-methyl-pyrazole-4-carboxamide N-[3-cyano-5-(diethylcarbamoyl)-…

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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) 2.08 2.03 -13.18 1 7 0 91 373.482 6 ↓

Analogs

2782550
2782550

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Popular Name: N-(3-carbamoyl-4,5-dimethyl-2-thienyl)-1-ethyl-pyrazole-4-carboxamide N-(3-carbamoyl-4,5-dimethyl-2-th…

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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 -2.71 -13.67 3 6 0 90 292.364 4 ↓

Analogs

2791808
2791808
36685986
36685986
36685991
36685991
2782330
2782330
2781882
2781882

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Popular Name: N-(3-cyano-4,5-dimethyl-2-thienyl)-1-ethyl-pyrazole-4-carboxamide N-(3-cyano-4,5-dimethyl-2-thieny…

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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) 1.65 5.95 -10.02 1 5 0 71 274.349 3 ↓

Analogs

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Popular Name: 5-[(1-ethylpyrazole-4-carbonyl)amino]-3-methyl-thiophene-2,4-dicarboxylic-acid-O2-ethyl-ester-O4-iso 5-[(1-ethylpyrazole-4-carbonyl)a…

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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) 2.69 2.15 -12.25 1 8 0 99 393.465 9 ↓

Analogs

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Popular Name: methyl 4,5-dimethyl-2-{[(1,3,5-trimethyl-1H-pyrazol-4-yl)carbonyl]amino}-3-thiophenecarboxylate methyl 4,5-dimethyl-2-{[(1,3,5-t…

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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 6.42 -12.52 1 6 0 73 321.402 4 ↓

Parameters Provided:

ring.id = 234125
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 = 234125 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=234125&filter.purchasability=annotated

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