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BDBM50377228 CHEMBL404289

SMILES: Clc1ccc2oc(=O)n(CC(=O)N3CCCC(C3CN3CCOCC3)c3ccccc3)c2c1

InChI Key: InChIKey=GYNUNSOVAWLPHA-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 = 50377228   
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))
BDBM50377228
PNG
(CHEMBL404289)
Show SMILES Clc1ccc2oc(=O)n(CC(=O)N3CCCC(C3CN3CCOCC3)c3ccccc3)c2c1 |w:16.26,17.18|
Show InChI InChI=1S/C25H28ClN3O4/c26-19-8-9-23-21(15-19)29(25(31)33-23)17-24(30)28-10-4-7-20(18-5-2-1-3-6-18)22(28)16-27-11-13-32-14-12-27/h1-3,5-6,8-9,15,20,22H,4,7,10-14,16-17H2
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40n/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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50377228
PNG
(CHEMBL404289)
Show SMILES Clc1ccc2oc(=O)n(CC(=O)N3CCCC(C3CN3CCOCC3)c3ccccc3)c2c1 |w:16.26,17.18|
Show InChI InChI=1S/C25H28ClN3O4/c26-19-8-9-23-21(15-19)29(25(31)33-23)17-24(30)28-10-4-7-20(18-5-2-1-3-6-18)22(28)16-27-11-13-32-14-12-27/h1-3,5-6,8-9,15,20,22H,4,7,10-14,16-17H2
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n/an/an/an/a 1.30E+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))
BDBM50377228
PNG
(CHEMBL404289)
Show SMILES Clc1ccc2oc(=O)n(CC(=O)N3CCCC(C3CN3CCOCC3)c3ccccc3)c2c1 |w:16.26,17.18|
Show InChI InChI=1S/C25H28ClN3O4/c26-19-8-9-23-21(15-19)29(25(31)33-23)17-24(30)28-10-4-7-20(18-5-2-1-3-6-18)22(28)16-27-11-13-32-14-12-27/h1-3,5-6,8-9,15,20,22H,4,7,10-14,16-17H2
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n/an/a 3.50E+3n/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 3A


(Homo sapiens (Human))
BDBM50377228
PNG
(CHEMBL404289)
Show SMILES Clc1ccc2oc(=O)n(CC(=O)N3CCCC(C3CN3CCOCC3)c3ccccc3)c2c1 |w:16.26,17.18|
Show InChI InChI=1S/C25H28ClN3O4/c26-19-8-9-23-21(15-19)29(25(31)33-23)17-24(30)28-10-4-7-20(18-5-2-1-3-6-18)22(28)16-27-11-13-32-14-12-27/h1-3,5-6,8-9,15,20,22H,4,7,10-14,16-17H2
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n/an/a 1.30E+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