UCSF

ZINC48666796

Draw Identity 99% 90% 80% 70%

Substance Information

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

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

Find On: PubMed — Wikipedia — Google

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) 2.03 4.02 -13.34 2 4 0 62 266.659 2 ↓
Hi High (pH 8-9.5) 2.48 1.98 -41.28 1 4 -1 65 265.651 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 680 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 680 0.48 Binding ≤ 1μM
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 680 0.48 Binding ≤ 10μM

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

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