UCSF

ZINC49554550

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2010 22 Yes

Popular Name: N-[3-(3-chloroanilino)-4-pyridyl]-1,1,1-trifluoro-methanesulfonamide N-[3-(3-chloroanilino)-4-pyridyl…

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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) 6.22 2.98 -29.85 1 5 -1 73 350.729 5 ↓
Mid Mid (pH 6-8) 6.40 3.53 -23.76 2 5 0 74 351.737 4 ↓
Mid Mid (pH 6-8) 6.40 3.05 -27.95 1 5 -1 73 350.729 4 ↓

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 1090 0.38 Binding ≤ 10μM
PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 270 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 270 0.42 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 1090 0.38 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 270 0.42 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
COX reactions
Nicotinamide salvaging
Synthesis of 15-eicosatetraenoic acid derivatives
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

Rings

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

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