UCSF

ZINC04746497

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 2nd, 2006 31 Yes

Popular Name: 4-hydroxy-3-[(4-hydroxy-2-oxo-chromen-3-yl)-phenyl-methyl]-chromen-2-one 4-hydroxy-3-[(4-hydroxy-2-oxo-ch…

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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) 4.52 11.27 -140.71 0 6 -2 107 410.381 3 ↓
Mid Mid (pH 6-8) 4.52 10.67 -61.27 1 6 -1 104 411.389 3 ↓
Mid Mid (pH 6-8) 4.52 9.12 -27.6 2 6 0 101 412.397 3 ↓
Mid Mid (pH 6-8) 4.52 11.42 -143.78 0 6 -2 107 410.381 3 ↓
Lo Low (pH 4.5-6) 4.52 10.06 -25.63 2 6 0 101 412.397 3 ↓

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 4200 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NQO1_HUMAN P15559 Quinone Reductase 1), Human 4200 0.24 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Regulation of ornithine decarboxylase (ODC)

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