UCSF

ZINC04062977

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 3rd, 2005 34 Yes

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

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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) 4.62 11.68 -144.1 0 7 -2 110 453.45 4 ↓
Mid Mid (pH 6-8) 4.62 9.76 -21.75 2 7 0 104 455.466 4 ↓
Mid Mid (pH 6-8) 4.62 11.08 -63.34 1 7 -1 107 454.458 4 ↓
Mid Mid (pH 6-8) 4.62 11.84 -147.04 0 7 -2 110 453.45 4 ↓
Lo Low (pH 4.5-6) 4.62 10.53 -70.58 3 7 0 105 456.474 4 ↓
Lo Low (pH 4.5-6) 4.62 10.5 -26.87 2 7 0 104 455.466 4 ↓
Lo Low (pH 4.5-6) 4.62 11.25 -51.89 3 7 0 105 456.474 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 100 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NQO1_HUMAN P15559 Quinone Reductase 1), Human 100 0.29 Binding ≤ 1μM
NQO1_HUMAN P15559 Quinone Reductase 1), Human 100 0.29 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Regulation of ornithine decarboxylase (ODC)

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

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