UCSF

ZINC13209880

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 12th, 2008 17 Yes

Popular Name: CGS-13080 CGS-13080

Find On: PubMed — Wikipedia — Google

CAS Number: 85691-74-3

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) 1.93 9.15 -51.6 0 4 -1 57 231.275 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-3-E Cyclooxygenase-1 (cluster #3 Of 6), Eukaryotic Eukaryotes 10000 0.41 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 10000 0.41 Binding ≤ 10μM
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.70 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 3 0.70 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 10000 0.41 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 10000 0.41 Binding ≤ 10μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 3 0.70 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
COX reactions
Eicosanoids
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.