UCSF

ZINC02383012

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2004 15 No

Popular Name: (E)-4-(3,4-Dichlorophenyl)-4-oxo-2-butenoic acid; 2-Butenoic acid, 4-(3,4-dichlorophenyl)-4-oxo-, (E)-; Acide (E)4-(3,4-dichloro-phenyl)4-oxo 2-butenoique [French]; LS-47120 (E)-4-(3,4-Dichlorophenyl)-4-oxo…

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Other Names:

MFCD01656413

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) 2.51 0.99 -44.08 0 3 -1 57 244.053 3 ↓

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 900 0.56 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KMO_RAT O88867 Kynurenine 3-monooxygenase, Rat 900 0.56 Binding ≤ 1μM
KMO_RAT O88867 Kynurenine 3-monooxygenase, Rat 900 0.56 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Tryptophan catabolism

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