UCSF

ZINC00902197

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 29 Yes

Popular Name: (Z)-4-(1-(4-(2-(Dimethylamino)ethoxy)phenyl)-2-phenylbut-1-en-1-yl)phenol (Z)-4-(1-(4-(2-(Dimethylamino)et…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 174592-47-3 , 65213-48-1 , 68047-06-3 , 68392-35-8 , [65213-48-1] , [68047-06-3]

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 -37.36 2 3 1 34 388.531 8 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
UniProt Database Links ERR3_HUMAN; ERR3_MOUSE; ERR3_PONAB; GRAM4_HUMAN; SERA_HUMAN ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ERR3-1-E Estrogen-related Receptor Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.38 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 6 0.40 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 32 0.36 Binding ≤ 10μM
PLD1-1-E Phospholipase D1 (cluster #1 Of 2), Eukaryotic Eukaryotes 4800 0.26 Binding ≤ 10μM
PLD2-1-E Phospholipase D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 44 0.36 Binding ≤ 10μM
ERR3-1-E Estrogen-related Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 20 0.37 Functional ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.39 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.39 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 8000 0.25 Functional ≤ 10μM
Z80296-1-O MVLN (cluster #1 Of 1), Other Other 3 0.41 Functional ≤ 10μM
Z80561-1-O U2OS (Osteosarcoma Cells) (cluster #1 Of 1), Other Other 2 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_RAT P06211 Estrogen Receptor Alpha, Rat 6 0.40 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.249 0.46 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 0.16 0.47 Binding ≤ 1μM
ESR2_RAT Q62986 Estrogen Receptor Beta, Rat 6 0.40 Binding ≤ 1μM
ERR3_HUMAN P62508 Estrogen-related Receptor Gamma, Human 13 0.38 Binding ≤ 1μM
PLD2_HUMAN O14939 Phospholipase D2, Human 44 0.36 Binding ≤ 1μM
ESR1_RAT P06211 Estrogen Receptor Alpha, Rat 6 0.40 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.249 0.46 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 0.16 0.47 Binding ≤ 10μM
ESR2_RAT Q62986 Estrogen Receptor Beta, Rat 6 0.40 Binding ≤ 10μM
ERR3_HUMAN P62508 Estrogen-related Receptor Gamma, Human 13 0.38 Binding ≤ 10μM
PLD1_HUMAN Q13393 Phospholipase D1, Human 4800 0.26 Binding ≤ 10μM
PLD2_HUMAN O14939 Phospholipase D2, Human 44 0.36 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.1 0.48 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 0.1 0.48 Functional ≤ 10μM
ERR3_HUMAN P62508 Estrogen-related Receptor Gamma, Human 15 0.38 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 0.1 0.48 Functional ≤ 10μM
Z80296 Z80296 MVLN 3 0.41 Functional ≤ 10μM
Z80561 Z80561 U2OS (Osteosarcoma Cells) 1.9 0.42 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4
Role of phospholipids in phagocytosis
Synthesis of PA
Synthesis of PG

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