UCSF

ZINC00598952

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 26 Yes

Popular Name: SC-58125 SC-58125

Find On: PubMed — Wikipedia — Google

CAS Number: 162054-19-5

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) 3.50 1.14 -14.7 0 4 0 51 384.354 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 70 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 70 0.39 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 100 0.38 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 100 0.38 Binding ≤ 10μM
PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 70 0.39 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)

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