UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(4R)-4,5,6,7-tetrahydrobenzofuran-4-yl]-1H-pyrazole-4-carboxamide N-[(4R)-4,5,6,7-tetrahydrobenzof…

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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) -0.11 2.95 -11.89 2 5 0 71 231.255 2 ↓

Analogs

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Popular Name: N-[(4S)-4,5,6,7-tetrahydrobenzofuran-4-yl]-1H-pyrazole-4-carboxamide N-[(4S)-4,5,6,7-tetrahydrobenzof…

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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) -0.11 2.95 -11.82 2 5 0 71 231.255 2 ↓

Analogs

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Popular Name: N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-yl]-1H-pyrazole-4-carboxamide N-[(4S)-2,6,6-trimethyl-5,7-dihy…

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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 4.66 -11.6 2 5 0 71 273.336 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-yl]-1H-pyrazole-4-carboxamide N-[(4R)-2,6,6-trimethyl-5,7-dihy…

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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 4.66 -11.61 2 5 0 71 273.336 2 ↓

Analogs

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Popular Name: 5-chloro-1,3-dimethyl-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-yl]pyrazole-4-carboxamide 5-chloro-1,3-dimethyl-N-[(4S)-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) 2.09 6.84 -11.13 1 5 0 60 335.835 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-1,3-dimethyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-yl]pyrazole-4-carboxamide 5-chloro-1,3-dimethyl-N-[(4R)-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) 2.09 6.84 -10.76 1 5 0 60 335.835 2 ↓

Parameters Provided:

ring.id = 184440
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 = 184440 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=184440&filter.purchasability=annotated

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