UCSF

ZINC48666896

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 18th, 2010 18 Yes

Popular Name: 5-chloro-N-(4-chlorophenyl)-6-oxo-1H-pyridine-3-carboxamide 5-chloro-N-(4-chlorophenyl)-6-ox…

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Download: MOL2 SDF SMILES Flexibase

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) 2.54 4.47 -12.72 2 4 0 62 283.114 2 ↓
Hi High (pH 8-9.5) 3.00 2.43 -40.92 1 4 -1 65 282.106 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 2700 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 2700 0.43 Binding ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.