UCSF

ZINC04638255

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 16th, 2005 16 No

Popular Name: Methyl 4-(4-bromophenyl)-2,4-dioxobutanoate Methyl 4-(4-bromophenyl)-2,4-dio…

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CAS Number: 60395-85-9

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) 2.32 6.82 -43.29 0 4 -1 66 284.085 4 ↓
Ref Reference (pH 7) 2.76 6.96 -42.01 0 4 -1 66 284.085 4 ↓
Mid Mid (pH 6-8) 1.57 1.06 -14.29 0 4 0 60 285.093 5 ↓

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 1900 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KMO_RAT O88867 Kynurenine 3-monooxygenase, Rat 1900 0.50 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Tryptophan catabolism

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

No pre-computed analogs available. Try a structural similarity search.