UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2789743
2789743
2790199
2790199
2790200
2790200

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Popular Name: (4S)-6-amino-4-(2,5-dimethylpyrazol-3-yl)-3-(1,1,2,2,2-pentafluoroethyl)-1-phenyl-4H-pyrano[2,3-c]py (4S)-6-amino-4-(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) 3.25 6.87 -12.22 2 7 0 95 450.371 4 ↓
Lo Low (pH 4.5-6) 3.25 7.2 -58.57 3 7 1 96 451.379 4 ↓

Analogs

2790199
2790199
2790200
2790200
2789742
2789742

Draw Identity 99% 90% 80% 70%

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

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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) 3.25 6.87 -12.42 2 7 0 95 450.371 4 ↓
Lo Low (pH 4.5-6) 3.25 7.2 -59.87 3 7 1 96 451.379 4 ↓

Analogs

2789743
2789743
2789742
2789742

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-amino-4-(2-ethylpyrazol-3-yl)-3-(1,1,2,2,2-pentafluoroethyl)-1-phenyl-4H-pyrano[2,3-c]pyrazol (4S)-6-amino-4-(2-ethylpyrazol-3…

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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) 3.40 7.1 -10.05 2 7 0 95 450.371 5 ↓
Lo Low (pH 4.5-6) 3.40 7.54 -55.9 3 7 1 96 451.379 5 ↓

Analogs

2789743
2789743
2789742
2789742

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6-amino-4-(2-ethylpyrazol-3-yl)-3-(1,1,2,2,2-pentafluoroethyl)-1-phenyl-4H-pyrano[2,3-c]pyrazol (4R)-6-amino-4-(2-ethylpyrazol-3…

Find On: PubMed — Wikipedia — Google

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) 3.40 6.46 -10.94 2 7 0 95 450.371 5 ↓
Lo Low (pH 4.5-6) 3.40 6.91 -58.88 3 7 1 96 451.379 5 ↓

Parameters Provided:

ring.id = 236720
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 = 236720 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=236720&filter.purchasability=annotated

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