UCSF

ZINC00022202

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2005 16 Yes

Popular Name: 2-Methyl-4-oxo-4-(3',4'-dichlorophenyl)butyric acid 2-Methyl-4-oxo-4-(3',4'-dichloro…

Find On: PubMed — Wikipedia — Google

CAS Number: 191018-56-1

Other Names:

MFCD04972262

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) 3.01 1.26 -44.14 0 3 -1 57 260.096 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KMO-1-E Kynurenine 3-monooxygenase (cluster #1 Of 2), Eukaryotic Eukaryotes 6900 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KMO_RAT O88867 Kynurenine 3-monooxygenase, Rat 3500 0.48 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Tryptophan catabolism

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