UCSF

ZINC05835088

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 17th, 2006 30 Yes

Popular Name: 4-hydroxy-3-[(4-hydroxy-2-oxo-chromen-3-yl)-(2-thienyl)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) 4.42 10.23 -140.48 0 6 -2 107 416.41 3 ↓
Mid Mid (pH 6-8) 4.42 10.3 -60.46 1 6 -1 104 417.418 3 ↓
Mid Mid (pH 6-8) 4.42 8.56 -26.24 2 6 0 101 418.426 3 ↓
Mid Mid (pH 6-8) 4.42 10.63 -141.26 0 6 -2 107 416.41 3 ↓
Lo Low (pH 4.5-6) 4.42 9.04 -29.8 2 6 0 101 418.426 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NQO1-2-E Quinone Reductase 1) (cluster #2 Of 3), Eukaryotic Eukaryotes 550 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NQO1_HUMAN P15559 Quinone Reductase 1), Human 550 0.29 Binding ≤ 1μM
NQO1_HUMAN P15559 Quinone Reductase 1), Human 10000 0.23 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.