UCSF

ZINC27638621

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 18th, 2009 30 Yes

Popular Name: FR 122047 HYDROCHLORIDE FR 122047 HYDROCHLORIDE

Find On: PubMed — Wikipedia — Google

CAS Number: 130717-51-0

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) 3.64 7.81 -8.73 0 6 0 55 423.538 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 28 0.35 Binding ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 88 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 28 0.35 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 28 0.35 Binding ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 88 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
COX reactions
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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