UCSF

ZINC26507316

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 7th, 2009 34 Yes

Popular Name: 4-[bis(2-hydroxy-4-oxo-chromen-3-yl)methyl]benzoic 4-[bis(2-hydroxy-4-oxo-chromen-3…

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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) 4.43 10.94 -124.56 1 8 -2 144 454.39 4 ↓
Mid Mid (pH 6-8) 4.43 8.77 -87.45 2 8 -1 141 455.398 4 ↓
Mid Mid (pH 6-8) 4.43 10.15 -131.13 1 8 -2 144 454.39 4 ↓
Mid Mid (pH 6-8) 4.43 11.99 -221.08 0 8 -3 147 453.382 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NQO1-1-E Quinone Reductase 1) (cluster #1 Of 3), Eukaryotic Eukaryotes 1700 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NQO1_HUMAN P15559 Quinone Reductase 1), Human 1700 0.24 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Regulation of ornithine decarboxylase (ODC)

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