UCSF

ZINC00001219

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 20 No

Popular Name: COUMESTROL COUMESTROL

Find On: PubMed — Wikipedia — Google

CAS Numbers: 479-13-0 , [479-13-0]

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) 2.54 3.05 -12.71 2 5 0 84 268.224 0 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 3.085 Bitter DB
M.P >300 C dec Indofine
MP >380-385o C Indofine
Target Apoptosis regulator Bcl-2(P10415)&Apoptosis regulator BAX(Q07812)&Glutathione S-transferase P(P09211)&Glutathione reductase, mitochondrial(P00390) Herbal Ingredients Targets
APPEARANCE Beige powder Indofine
SOLUBILITY Soluble in Toluene Ethylacetate Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-5-E Estrogen Receptor Alpha (cluster #5 Of 5), Eukaryotic Eukaryotes 76 0.50 Binding ≤ 10μM
ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 11 0.56 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 18.6 0.54 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 11 0.56 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 18.6 0.54 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% )