UCSF

ZINC08602413

Substance Information

In ZINC since Heavy atoms Benign functionality
June 15th, 2007 29 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) 5.59 12.96 -37.85 2 3 1 34 388.531 8
Hi High (pH 8-9.5) 5.59 10.42 -6.22 1 3 0 33 387.523 8

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 1 0.43 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 510 0.30 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 510 0.30 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 3 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_BOVIN P49884 Estrogen Receptor Alpha, Bovin 0.5 0.45 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.5 0.45 Binding ≤ 1μM
ESR2_MOUSE O08537 Estrogen Receptor Beta, Mouse 0.5 0.45 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 0.5 0.45 Binding ≤ 1μM
ESR1_BOVIN P49884 Estrogen Receptor Alpha, Bovin 0.5 0.45 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.5 0.45 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 0.5 0.45 Binding ≤ 10μM
ESR2_MOUSE O08537 Estrogen Receptor Beta, Mouse 0.5 0.45 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.8 0.44 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 0.8 0.44 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 2.6 0.41 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4

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