UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2791323
2791323

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Popular Name: (4S)-6-amino-4-[2-(difluoromethoxy)phenyl]-3-methyl-1-phenyl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile (4S)-6-amino-4-[2-(difluorometho…

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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) 3.35 7.22 -11.56 2 6 0 86 394.381 4 ↓

Analogs

2791322
2791322

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6-amino-4-[2-(difluoromethoxy)phenyl]-3-methyl-1-phenyl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile (4R)-6-amino-4-[2-(difluorometho…

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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) 3.35 7.14 -11.59 2 6 0 86 394.381 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-amino-4-[4-(difluoromethoxy)-3-methoxy-phenyl]-3-methyl-1-phenyl-4H-pyrano[2,3-c]pyrazole-5-c (4S)-6-amino-4-[4-(difluorometho…

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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) 2.99 6.96 -14.02 2 7 0 95 424.407 5 ↓
Lo Low (pH 4.5-6) 2.99 7.39 -55.51 3 7 1 97 425.415 5 ↓

Analogs

632663
632663

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Popular Name: (4R)-6-amino-4-[4-(difluoromethoxy)-3-methoxy-phenyl]-3-methyl-1-phenyl-4H-pyrano[2,3-c]pyrazole-5-c (4R)-6-amino-4-[4-(difluorometho…

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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) 2.99 7.03 -14.3 2 7 0 95 424.407 5 ↓
Lo Low (pH 4.5-6) 2.99 7.46 -56.94 3 7 1 97 425.415 5 ↓

Analogs

4559140
4559140
1452846
1452846

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Popular Name: (4S)-4-(4-allyloxy-3-methoxy-phenyl)-6-amino-3-methyl-1-phenyl-4H-pyrano[2,3-c]pyrazole-5-carbonitri (4S)-4-(4-allyloxy-3-methoxy-phe…

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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) 3.08 1.56 -12.64 2 7 0 95 414.465 6 ↓

Analogs

4559140
4559140
1452846
1452846

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-allyloxy-3-methoxy-phenyl)-6-amino-3-methyl-1-phenyl-4H-pyrano[2,3-c]pyrazole-5-carbonitri (4R)-4-(4-allyloxy-3-methoxy-phe…

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Activity (Go SEA)

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) 3.08 1.56 -12.66 2 7 0 95 414.465 6 ↓

Parameters Provided:

ring.id = 195146
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 = 195146 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=195146&filter.purchasability=annotated

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