UCSF

ZINC13796666

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 23 No

Popular Name: 2-(4-methyl-3-pyridyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one 2-(4-methyl-3-pyridyl)-3-(4-meth…

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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) 1.09 6.52 -19.53 0 4 0 64 327.405 3 ↓
Lo Low (pH 4.5-6) 1.09 6.81 -43.09 1 4 1 65 328.413 3 ↓

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 5500 0.32 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 450 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 440 0.39 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 4100 0.33 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 440 0.39 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.