UCSF

ZINC03975277

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 28th, 2005 19 No

Popular Name: c1c(cc(c2c1C=C([C@H](O2)C(F)(F)F)C(=O)O)Cl)Cl c1c(cc(c2c1C=C([C@H](O2)C(F)(F)F…

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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) 3.71 2.07 -42.5 0 3 -1 49 312.05 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-5-E Cyclooxygenase-1 (cluster #5 Of 6), Eukaryotic Eukaryotes 690 0.45 Binding ≤ 10μM
PGH1-5-E Cyclooxygenase-1 (cluster #5 Of 6), Eukaryotic Eukaryotes 740 0.45 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 10 0.59 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 300 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 690 0.45 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 10 0.59 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 690 0.45 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 10 0.59 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)

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

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