UCSF

ZINC03830863

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 30 Yes

Popular Name: USAN USAN

Find On: PubMed — Wikipedia — Google

CAS Numbers: 155229-76-8 , 93957-55-2

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) 4.14 -1.11 -53.73 2 5 -1 85 410.465 8 ↓

Vendor Notes

Note Type Comments Provided By
Patent Database Links EP0987251; EP0992496; EP1127573; EP1254667; EP1258253; EP1325745; EP1452526; EP1452530; EP1477474; EP1479666; EP1510208; EP1510521; EP1520590; EP1533292; EP1541175; EP1553091; EP1559710; EP1563837; EP1584333; EP1586644; EP1593670; EP1604686; EP1609469; EP ChEBI
PUBCHEM_PATENT_ID US5356896; US6124340 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 3300 0.26 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 3300 0.26 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)
Xenobiotics

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