UCSF

ZINC36338760

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 30 Yes

Popular Name: 2-[3-(difluoromethyl)-5-[3-fluoro-4-(2-furyl)phenyl]pyrazol-1-yl]-5-methylsulfonyl-pyridine 2-[3-(difluoromethyl)-5-[3-fluor…

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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) 4.14 8.85 -18.27 0 6 0 78 433.411 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8HZR1-1-E Cyclooxygenase-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.25 Binding ≤ 10μM
Q8SPQ9-2-E Cyclooxygenase-2 (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8SPQ9_CANFA Q8SPQ9 Cyclooxygenase-2, Canine 60 0.34 Binding ≤ 1μM
Q8HZR1_CANFA Q8HZR1 Cyclooxygenase-1, Canine 5000 0.25 Binding ≤ 10μM
Q8SPQ9_CANFA Q8SPQ9 Cyclooxygenase-2, Canine 60 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
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.