UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-(2-methoxyphenyl)-N-(2-morpholinoethyl)-1-phenyl-pyrazole-4-carboxamide 3-(2-methoxyphenyl)-N-(2-morphol…

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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) 2.34 6.18 -19.77 1 7 0 69 406.486 7 ↓

Analogs

36622326
36622326

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Popular Name: 3-(2,4-dimethylphenyl)-N-(2-methyl-2-morpholino-propyl)-1-phenyl-pyrazole-4-carboxamide 3-(2,4-dimethylphenyl)-N-(2-meth…

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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) 3.97 9.46 -13.26 1 6 0 59 432.568 6 ↓
Mid Mid (pH 6-8) 3.97 11.47 -50.33 2 6 1 61 433.576 6 ↓

Analogs

31930636
31930636
31930638
31930638

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Popular Name: 3-(2-methoxyphenyl)-N-(2-methyl-2-morpholino-propyl)-1-phenyl-pyrazole-4-carboxamide 3-(2-methoxyphenyl)-N-(2-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) 3.15 7.58 -15.65 1 7 0 69 434.54 7 ↓
Mid Mid (pH 6-8) 3.15 9.56 -52.08 2 7 1 70 435.548 7 ↓

Analogs

31930636
31930636
31930638
31930638

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Popular Name: 3-(2,4-dimethoxyphenyl)-N-(2-methyl-2-morpholino-propyl)-1-phenyl-pyrazole-4-carboxamide 3-(2,4-dimethoxyphenyl)-N-(2-met…

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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) 3.18 6.89 -15.81 1 8 0 78 464.566 8 ↓
Mid Mid (pH 6-8) 3.18 8.87 -53.05 2 8 1 79 465.574 8 ↓

Analogs

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Popular Name: 1-(4-fluorophenyl)-N-(2-methyl-2-morpholino-propyl)-3-(p-tolyl)pyrazole-4-carboxamide 1-(4-fluorophenyl)-N-(2-methyl-2…

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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) 3.75 8.96 -12.82 1 6 0 59 436.531 6 ↓
Mid Mid (pH 6-8) 3.75 10.92 -52.64 2 6 1 61 437.539 6 ↓

Parameters Provided:

ring.id = 95036
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 = 95036 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=95036&filter.purchasability=annotated

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