UCSF

ZINC02581709

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 26 Yes

Popular Name: 4-Benzyl-3(4'-Chlorophenyl)-7-Hydroxycoumarin 4-Benzyl-3(4'-Chlorophenyl)-7-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) 5.80 1.38 -12.62 1 3 0 50 362.812 3 ↓

Vendor Notes

Note Type Comments Provided By
M.P 214-216 C Indofine
MP 214-216o C Indofine
SOLUBILITY Soluble in Chloroform Indofine
APPEARANCE White crystalline powder Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 120 0.37 Binding ≤ 10μM
ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 250 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 120 0.37 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 250 0.36 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 120 0.37 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 250 0.36 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4

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