UCSF

ZINC13780524

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 32 Yes

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) 6.60 15.22 -35.98 1 3 1 23 428.596 7

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 132 0.30 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 132 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_RAT P06211 Estrogen Receptor Alpha, Rat 132 0.30 Binding ≤ 1μM
ESR2_RAT Q62986 Estrogen Receptor Beta, Rat 132 0.30 Binding ≤ 1μM
ESR1_RAT P06211 Estrogen Receptor Alpha, Rat 132 0.30 Binding ≤ 10μM
ESR2_RAT Q62986 Estrogen Receptor Beta, Rat 132 0.30 Binding ≤ 10μM

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