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BDBM50377222 CHEMBL256937

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

InChI Key: InChIKey=ZGGCVDLJPIVYGN-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 = 50377222   
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))
BDBM50377222
PNG
(CHEMBL256937)
Show SMILES COCCN(CC(=O)N1CCCC(C1CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1 |w:12.21,13.14|
Show InChI InChI=1S/C27H35Cl2N3O2/c1-34-17-16-31(22-11-12-24(28)25(29)18-22)20-27(33)32-15-7-10-23(21-8-3-2-4-9-21)26(32)19-30-13-5-6-14-30/h2-4,8-9,11-12,18,23,26H,5-7,10,13-17,19-20H2,1H3
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PC sid
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8n/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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50377222
PNG
(CHEMBL256937)
Show SMILES COCCN(CC(=O)N1CCCC(C1CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1 |w:12.21,13.14|
Show InChI InChI=1S/C27H35Cl2N3O2/c1-34-17-16-31(22-11-12-24(28)25(29)18-22)20-27(33)32-15-7-10-23(21-8-3-2-4-9-21)26(32)19-30-13-5-6-14-30/h2-4,8-9,11-12,18,23,26H,5-7,10,13-17,19-20H2,1H3
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n/an/a 1.20E+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))
BDBM50377222
PNG
(CHEMBL256937)
Show SMILES COCCN(CC(=O)N1CCCC(C1CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1 |w:12.21,13.14|
Show InChI InChI=1S/C27H35Cl2N3O2/c1-34-17-16-31(22-11-12-24(28)25(29)18-22)20-27(33)32-15-7-10-23(21-8-3-2-4-9-21)26(32)19-30-13-5-6-14-30/h2-4,8-9,11-12,18,23,26H,5-7,10,13-17,19-20H2,1H3
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n/an/an/an/a 1.00E+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))
BDBM50377222
PNG
(CHEMBL256937)
Show SMILES COCCN(CC(=O)N1CCCC(C1CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1 |w:12.21,13.14|
Show InChI InChI=1S/C27H35Cl2N3O2/c1-34-17-16-31(22-11-12-24(28)25(29)18-22)20-27(33)32-15-7-10-23(21-8-3-2-4-9-21)26(32)19-30-13-5-6-14-30/h2-4,8-9,11-12,18,23,26H,5-7,10,13-17,19-20H2,1H3
PDB

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GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 820n/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