UCSF

ZINC13761818

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 27 Yes

Popular Name: Hydroxycelecoxib Hydroxycelecoxib

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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) 2.50 1.99 -14.13 3 6 0 98 397.378 5 ↓

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 7 0.42 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 4 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 6.59 0.42 Binding ≤ 1μM
PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 4.28 0.43 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 6.59 0.42 Binding ≤ 10μM
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 7100 0.27 Binding ≤ 10μM
PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 4.28 0.43 Binding ≤ 10μM
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 3700 0.28 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.