UCSF

ZINC26657459

Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2009 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) 4.90 13.74 -86.94 3 4 2 38 430.592 7
Hi High (pH 8-9.5) 4.90 9.31 -8.49 1 4 0 36 428.576 7
Mid Mid (pH 6-8) 4.90 11.87 -39.71 2 4 1 37 429.584 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 5 0.36 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 42 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 4.7 0.36 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 42.2 0.32 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 4.7 0.36 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 42.2 0.32 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% )