UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2783485
2783485
2783486
2783486
2783487
2783487

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-[(3,5-dimethyl-1-phenyl-pyrazole-4-carbonyl)amino]-8-keto-3-methyl-5-thia-1-azabicyclo[4.2 (6R,7R)-7-[(3,5-dimethyl-1-pheny…

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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) 1.21 -1.12 -62.36 1 8 -1 107 411.463 4 ↓

Analogs

2783486
2783486
2783487
2783487
2783484
2783484

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-[(3,5-dimethyl-1-phenyl-pyrazole-4-carbonyl)amino]-8-keto-3-methyl-5-thia-1-azabicyclo[4.2 (6R,7S)-7-[(3,5-dimethyl-1-pheny…

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) 1.21 -1.81 -62.81 1 8 -1 107 411.463 4 ↓

Analogs

2783487
2783487
2783484
2783484
2783485
2783485

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-[(3,5-dimethyl-1-phenyl-pyrazole-4-carbonyl)amino]-8-keto-3-methyl-5-thia-1-azabicyclo[4.2 (6S,7R)-7-[(3,5-dimethyl-1-pheny…

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) 1.21 -1.55 -62.24 1 8 -1 107 411.463 4 ↓

Analogs

2783484
2783484
2783485
2783485

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-[(3,5-dimethyl-1-phenyl-pyrazole-4-carbonyl)amino]-8-keto-3-methyl-5-thia-1-azabicyclo[4.2 (6S,7S)-7-[(3,5-dimethyl-1-pheny…

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) 1.21 -1.11 -62.48 1 8 -1 107 411.463 4 ↓

Parameters Provided:

ring.id = 234671
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 = 234671 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=234671&filter.purchasability=annotated

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