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BDBM50170646 4-(2-{4-[(E)-3-(4-Chloro-phenyl)-allyl]-piperazin-1-yl}-ethyl)-benzoic acid::CHEMBL189871::CHEMBL2172263

SMILES: OC(=O)c1ccc(CCN2CCN(C\C=C\c3ccc(Cl)cc3)CC2)cc1

InChI Key: InChIKey=YQIGCNRBMYEJID-OWOJBTEDSA-N

Data: 3 KI  1 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50170646   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sigma non-opioid intracellular receptor 1


(HUMAN)
BDBM50170646
PNG
(4-(2-{4-[(E)-3-(4-Chloro-phenyl)-allyl]-piperazin-...)
Show SMILES OC(=O)c1ccc(CCN2CCN(C\C=C\c3ccc(Cl)cc3)CC2)cc1
Show InChI InChI=1S/C22H25ClN2O2/c23-21-9-5-18(6-10-21)2-1-12-24-14-16-25(17-15-24)13-11-19-3-7-20(8-4-19)22(26)27/h1-10H,11-17H2,(H,26,27)/b2-1+
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PubMed
680n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
C-8 sterol isomerase


(Saccharomyces cerevisiae)
BDBM50170646
PNG
(4-(2-{4-[(E)-3-(4-Chloro-phenyl)-allyl]-piperazin-...)
Show SMILES OC(=O)c1ccc(CCN2CCN(C\C=C\c3ccc(Cl)cc3)CC2)cc1
Show InChI InChI=1S/C22H25ClN2O2/c23-21-9-5-18(6-10-21)2-1-12-24-14-16-25(17-15-24)13-11-19-3-7-20(8-4-19)22(26)27/h1-10H,11-17H2,(H,26,27)/b2-1+
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1.65E+4n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for ERG2 of Sacchromyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens)
BDBM50170646
PNG
(4-(2-{4-[(E)-3-(4-Chloro-phenyl)-allyl]-piperazin-...)
Show SMILES OC(=O)c1ccc(CCN2CCN(C\C=C\c3ccc(Cl)cc3)CC2)cc1
Show InChI InChI=1S/C22H25ClN2O2/c23-21-9-5-18(6-10-21)2-1-12-24-14-16-25(17-15-24)13-11-19-3-7-20(8-4-19)22(26)27/h1-10H,11-17H2,(H,26,27)/b2-1+
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3.40E+4n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for human EMP expressed in ERG2 deficient strain of Sacchromyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens)
BDBM50170646
PNG
(4-(2-{4-[(E)-3-(4-Chloro-phenyl)-allyl]-piperazin-...)
Show SMILES OC(=O)c1ccc(CCN2CCN(C\C=C\c3ccc(Cl)cc3)CC2)cc1
Show InChI InChI=1S/C22H25ClN2O2/c23-21-9-5-18(6-10-21)2-1-12-24-14-16-25(17-15-24)13-11-19-3-7-20(8-4-19)22(26)27/h1-10H,11-17H2,(H,26,27)/b2-1+
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n/an/a 500n/an/an/an/an/an/a



Martin-Luther-Universit£t Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of 7-dehydroxycholesterol reductase-mediated cholesterol biosynthesis in human HL60 cells assessed as inhibition of 2-[13C]acetate after 2...


J Med Chem 55: 7614-22 (2012)


Article DOI: 10.1021/jm3006096
BindingDB Entry DOI: 10.7270/Q2W95B9V
More data for this
Ligand-Target Pair