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BDBM50240153 (+/-)-2-((3,4-dichlorophenyl)(methyl)amino)-1-(3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl)ethanone::CHEMBL254356::rac-2-((3,4-dichlorophenyl)(methyl)amino)-1-(3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl)ethanone

SMILES: CN(CC(=O)N1CCCC(C1CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1

InChI Key: InChIKey=HXWCQEQIPYCSAM-UHFFFAOYSA-N

Data: 2 KI  4 IC50  2 EC50

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 8 hits for monomerid = 50240153   
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
Urotensin II receptor


(Homo sapiens (Human))
BDBM50240153
PNG
((+/-)-2-((3,4-dichlorophenyl)(methyl)amino)-1-(3-p...)
Show SMILES CN(CC(=O)N1CCCC(C1CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C25H31Cl2N3O/c1-28(20-11-12-22(26)23(27)16-20)18-25(31)30-15-7-10-21(19-8-3-2-4-9-19)24(30)17-29-13-5-6-14-29/h2-4,8-9,11-12,16,21,24H,5-7,10,13-15,17-18H2,1H3
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16n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]hU-2 from human recombinant Urotensin 2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 3500-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.027
BindingDB Entry DOI: 10.7270/Q29024Q7
More data for this
Ligand-Target Pair
Urotensin II receptor


(Homo sapiens (Human))
BDBM50240153
PNG
((+/-)-2-((3,4-dichlorophenyl)(methyl)amino)-1-(3-p...)
Show SMILES CN(CC(=O)N1CCCC(C1CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C25H31Cl2N3O/c1-28(20-11-12-22(26)23(27)16-20)18-25(31)30-15-7-10-21(19-8-3-2-4-9-19)24(30)17-29-13-5-6-14-29/h2-4,8-9,11-12,16,21,24H,5-7,10,13-15,17-18H2,1H3
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16n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human urotensin2 receptor


Bioorg Med Chem Lett 18: 3716-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.058
BindingDB Entry DOI: 10.7270/Q2RN37NJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50240153
PNG
((+/-)-2-((3,4-dichlorophenyl)(methyl)amino)-1-(3-p...)
Show SMILES CN(CC(=O)N1CCCC(C1CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C25H31Cl2N3O/c1-28(20-11-12-22(26)23(27)16-20)18-25(31)30-15-7-10-21(19-8-3-2-4-9-19)24(30)17-29-13-5-6-14-29/h2-4,8-9,11-12,16,21,24H,5-7,10,13-15,17-18H2,1H3
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n/an/a 1.40E+3n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 18: 3500-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.027
BindingDB Entry DOI: 10.7270/Q29024Q7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50240153
PNG
((+/-)-2-((3,4-dichlorophenyl)(methyl)amino)-1-(3-p...)
Show SMILES CN(CC(=O)N1CCCC(C1CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C25H31Cl2N3O/c1-28(20-11-12-22(26)23(27)16-20)18-25(31)30-15-7-10-21(19-8-3-2-4-9-19)24(30)17-29-13-5-6-14-29/h2-4,8-9,11-12,16,21,24H,5-7,10,13-15,17-18H2,1H3
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n/an/an/an/a 3.20E+3n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at kappa opioid receptor


Bioorg Med Chem Lett 18: 3500-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.027
BindingDB Entry DOI: 10.7270/Q29024Q7
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50240153
PNG
((+/-)-2-((3,4-dichlorophenyl)(methyl)amino)-1-(3-p...)
Show SMILES CN(CC(=O)N1CCCC(C1CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C25H31Cl2N3O/c1-28(20-11-12-22(26)23(27)16-20)18-25(31)30-15-7-10-21(19-8-3-2-4-9-19)24(30)17-29-13-5-6-14-29/h2-4,8-9,11-12,16,21,24H,5-7,10,13-15,17-18H2,1H3
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n/an/a 750n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 18: 3500-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.027
BindingDB Entry DOI: 10.7270/Q29024Q7
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50240153
PNG
((+/-)-2-((3,4-dichlorophenyl)(methyl)amino)-1-(3-p...)
Show SMILES CN(CC(=O)N1CCCC(C1CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C25H31Cl2N3O/c1-28(20-11-12-22(26)23(27)16-20)18-25(31)30-15-7-10-21(19-8-3-2-4-9-19)24(30)17-29-13-5-6-14-29/h2-4,8-9,11-12,16,21,24H,5-7,10,13-15,17-18H2,1H3
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n/an/a 750n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 18: 3716-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.058
BindingDB Entry DOI: 10.7270/Q2RN37NJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50240153
PNG
((+/-)-2-((3,4-dichlorophenyl)(methyl)amino)-1-(3-p...)
Show SMILES CN(CC(=O)N1CCCC(C1CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C25H31Cl2N3O/c1-28(20-11-12-22(26)23(27)16-20)18-25(31)30-15-7-10-21(19-8-3-2-4-9-19)24(30)17-29-13-5-6-14-29/h2-4,8-9,11-12,16,21,24H,5-7,10,13-15,17-18H2,1H3
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n/an/an/an/a 3.20E+3n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at kappa opioid receptor (unknown origin)


Bioorg Med Chem Lett 18: 3716-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.058
BindingDB Entry DOI: 10.7270/Q2RN37NJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50240153
PNG
((+/-)-2-((3,4-dichlorophenyl)(methyl)amino)-1-(3-p...)
Show SMILES CN(CC(=O)N1CCCC(C1CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C25H31Cl2N3O/c1-28(20-11-12-22(26)23(27)16-20)18-25(31)30-15-7-10-21(19-8-3-2-4-9-19)24(30)17-29-13-5-6-14-29/h2-4,8-9,11-12,16,21,24H,5-7,10,13-15,17-18H2,1H3
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n/an/a 1.40E+3n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 3716-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.058
BindingDB Entry DOI: 10.7270/Q2RN37NJ
More data for this
Ligand-Target Pair