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BDBM50243868 (+/-)-2-((3,4-dichlorophenyl)(methyl)amino)-N-methyl-N-(1-phenyl-2-(pyrrolidin-1-yl)ethyl)acetamide::CHEMBL527199

SMILES: CN(CC(=O)N(C)C(CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1

InChI Key: InChIKey=ZAFTWOVROZMXTK-UHFFFAOYSA-N

Data: 1 KI  2 IC50  1 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 4 hits for monomerid = 50243868   
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))
BDBM50243868
PNG
((+/-)-2-((3,4-dichlorophenyl)(methyl)amino)-N-meth...)
Show SMILES CN(CC(=O)N(C)C(CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H27Cl2N3O/c1-25(18-10-11-19(23)20(24)14-18)16-22(28)26(2)21(15-27-12-6-7-13-27)17-8-4-3-5-9-17/h3-5,8-11,14,21H,6-7,12-13,15-16H2,1-2H3
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PC sid
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15n/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 2D6 (2D6)


(Homo sapiens (Human))
BDBM50243868
PNG
((+/-)-2-((3,4-dichlorophenyl)(methyl)amino)-N-meth...)
Show SMILES CN(CC(=O)N(C)C(CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H27Cl2N3O/c1-25(18-10-11-19(23)20(24)14-18)16-22(28)26(2)21(15-27-12-6-7-13-27)17-8-4-3-5-9-17/h3-5,8-11,14,21H,6-7,12-13,15-16H2,1-2H3
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CHEMBL
PC cid
PC sid
UniChem
Article
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n/an/a 160n/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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50243868
PNG
((+/-)-2-((3,4-dichlorophenyl)(methyl)amino)-N-meth...)
Show SMILES CN(CC(=O)N(C)C(CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H27Cl2N3O/c1-25(18-10-11-19(23)20(24)14-18)16-22(28)26(2)21(15-27-12-6-7-13-27)17-8-4-3-5-9-17/h3-5,8-11,14,21H,6-7,12-13,15-16H2,1-2H3
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n/an/a 3.30E+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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50243868
PNG
((+/-)-2-((3,4-dichlorophenyl)(methyl)amino)-N-meth...)
Show SMILES CN(CC(=O)N(C)C(CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H27Cl2N3O/c1-25(18-10-11-19(23)20(24)14-18)16-22(28)26(2)21(15-27-12-6-7-13-27)17-8-4-3-5-9-17/h3-5,8-11,14,21H,6-7,12-13,15-16H2,1-2H3
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n/an/an/an/a 0.200n/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