UCSF

ZINC03883923

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2005 17 No

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

Find On: PubMed — Wikipedia — Google

CAS Numbers: 374679-63-7 , [374679-63-7]

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) 2.79 7.17 -42.16 0 4 -1 66 274.079 4 ↓
Mid Mid (pH 6-8) 2.05 3.19 -13.63 0 4 0 60 275.087 5 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 1.270000000000000e+002 - 1.290000000000000e+002 KeyOrganics
melting_point 127 - 129 KeyOrganics
MP 127-129° Matrix Scientific
Purity 95% Fluorochem
Purity >95% Matrix Scientific
Warnings IRRITANT Matrix Scientific

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 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KMO_RAT O88867 Kynurenine 3-monooxygenase, Rat 1900 0.47 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.