UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2790263
2790263

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Popular Name: (4S)-6-amino-3-(2,5-dimethylpyrazol-3-yl)-4-(2,3,4,5,6-pentafluorophenyl)-1-phenyl-4H-pyrano[2,3-c]p (4S)-6-amino-3-(2,5-dimethylpyra…

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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) 3.32 8.7 -11.78 2 7 0 95 498.415 3 ↓
Lo Low (pH 4.5-6) 3.32 9.03 -58.66 3 7 1 96 499.423 3 ↓

Analogs

2790262
2790262

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6-amino-3-(2,5-dimethylpyrazol-3-yl)-4-(2,3,4,5,6-pentafluorophenyl)-1-phenyl-4H-pyrano[2,3-c]p (4R)-6-amino-3-(2,5-dimethylpyra…

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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) 3.32 8.71 -12.17 2 7 0 95 498.415 3 ↓
Lo Low (pH 4.5-6) 3.32 9.03 -60.19 3 7 1 96 499.423 3 ↓

Analogs

2791546
2791546

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Popular Name: (4S)-6-amino-4-(2,5-dimethoxyphenyl)-3-(2,5-dimethylpyrazol-3-yl)-1-phenyl-4H-pyrano[2,3-c]pyrazole- (4S)-6-amino-4-(2,5-dimethoxyphe…

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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) 2.83 7.31 -12.39 2 9 0 113 468.517 5 ↓

Analogs

2791545
2791545

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6-amino-4-(2,5-dimethoxyphenyl)-3-(2,5-dimethylpyrazol-3-yl)-1-phenyl-4H-pyrano[2,3-c]pyrazole- (4R)-6-amino-4-(2,5-dimethoxyphe…

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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) 2.83 7.43 -13.53 2 9 0 113 468.517 5 ↓

Analogs

2791846
2791846

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-amino-4-(2,3-dimethoxyphenyl)-3-(2,5-dimethylpyrazol-3-yl)-1-phenyl-4H-pyrano[2,3-c]pyrazole- (4S)-6-amino-4-(2,3-dimethoxyphe…

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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) 2.61 7.96 -15.12 2 9 0 113 468.517 5 ↓
Lo Low (pH 4.5-6) 2.61 8.3 -58.66 3 9 1 115 469.525 5 ↓

Analogs

2791845
2791845

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6-amino-4-(2,3-dimethoxyphenyl)-3-(2,5-dimethylpyrazol-3-yl)-1-phenyl-4H-pyrano[2,3-c]pyrazole- (4R)-6-amino-4-(2,3-dimethoxyphe…

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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) 2.61 8.02 -15.65 2 9 0 113 468.517 5 ↓
Lo Low (pH 4.5-6) 2.61 8.35 -62.2 3 9 1 115 469.525 5 ↓

Parameters Provided:

ring.id = 236937
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 = 236937 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=236937&filter.purchasability=annotated

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