UCSF

ZINC13776384

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 16 Yes

Popular Name: (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxo-butanoic (2R)-2-amino-4-(3,4-dichlorophen…

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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) -0.33 4.01 -36.66 3 4 0 85 262.092 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 330 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KMO_RAT O88867 Kynurenine 3-monooxygenase, Rat 237 0.58 Binding ≤ 1μM
KMO_HUMAN O15229 Kynurenine 3-monooxygenase, Human 200 0.59 Binding ≤ 1μM
KMO_RAT O88867 Kynurenine 3-monooxygenase, Rat 237 0.58 Binding ≤ 10μM
KMO_HUMAN O15229 Kynurenine 3-monooxygenase, Human 200 0.59 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Tryptophan catabolism

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