UCSF

ZINC05618522

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 7th, 2006 32 Yes

Popular Name: 3,3'-(p-Chlorobenzylidene)bis(4-hydroxycoumarin); 3,3'-(p-Chlorobenzylideno)-bis-4-hydroksykumaryn [Polish]; Coumarin, 3,3'-(p-chlorobenzylidene)bis(4-hydroxy-; LS-55135; NSC 373943; PCBD 3,3'-(p-Chlorobenzylidene)bis(4-…

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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) 5.20 12.17 -134.57 0 6 -2 107 444.826 3 ↓
Mid Mid (pH 6-8) 5.20 11.53 -56.53 1 6 -1 104 445.834 3 ↓
Mid Mid (pH 6-8) 5.20 10.84 -26.71 2 6 0 101 446.842 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 2200 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NQO1_HUMAN P15559 Quinone Reductase 1), Human 2200 0.25 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.