UCSF

ZINC04771521

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 3rd, 2006 16 No

Popular Name: methyl 4-(3-chlorophenyl)-2,4-dioxobutanoate methyl 4-(3-chlorophenyl)-2,4-di…

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CAS Number: 501653-40-3

Other Names:

MFCD10478941

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) 2.16 6.71 -46.02 0 4 -1 66 239.634 4 ↓
Mid Mid (pH 6-8) 1.42 7.98 -13.77 0 4 0 60 240.642 5 ↓

Vendor Notes

Note Type Comments Provided By
MP 29 - 31 Enamine Building Blocks
MP 29...31 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

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.