UCSF

ZINC01533536

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2005 28 Yes

Popular Name: 2-[4-[1-(4-hydroxyphenyl)-2-phenyl-but-1-enyl]phenoxy]acetic 2-[4-[1-(4-hydroxyphenyl)-2-phen…

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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) 4.80 0.99 -49.26 1 4 -1 69 373.428 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 9 0.40 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.40 Binding ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_RAT P06211 Estrogen Receptor Alpha, Rat 9 0.40 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 500 0.32 Binding ≤ 1μM
ESR2_RAT Q62986 Estrogen Receptor Beta, Rat 9 0.40 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 500 0.32 Binding ≤ 10μM
ESR1_RAT P06211 Estrogen Receptor Alpha, Rat 9 0.40 Binding ≤ 10μM
ESR2_RAT Q62986 Estrogen Receptor Beta, Rat 9 0.40 Binding ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 21 0.38 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% )