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PubMed code 18420409

Compile data set for download or QSAR
Found 4 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Urotensin-2 receptor


(Homo sapiens (Human))		BDBM50241425
PNG
(2-((3,4-dichlorophenyl)(methyl)amino)-1-(2-(pyrrol...)
Show SMILES CN(CC(=O)N1CCCCC1CN1CCCC1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H27Cl2N3O/c1-22(15-7-8-17(20)18(21)12-15)14-19(25)24-11-3-2-6-16(24)13-23-9-4-5-10-23/h7-8,12,16H,2-6,9-11,13-14H2,1H3
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n/an/a 631n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant urotensin 2 receptor-mediated calcium mobilization expressed in HEK293 cells by FLIPR assay

Bioorg Med Chem Lett 18: 2860-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.078
BindingDB Entry DOI: 10.7270/Q29S1RXX
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50239135
PNG
(2-((3,4-dichlorophenyl)(methyl)amino)-1-((2R,3R)-3...)
Show SMILES CN(CC(=O)N1CCC[C@@H]([C@@H]1CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1 |r|
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/t21-,24+/m1/s1
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n/an/a 800n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6

Bioorg Med Chem Lett 18: 2860-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.078
BindingDB Entry DOI: 10.7270/Q29S1RXX
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50239135
PNG
(2-((3,4-dichlorophenyl)(methyl)amino)-1-((2R,3R)-3...)
Show SMILES CN(CC(=O)N1CCC[C@@H]([C@@H]1CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1 |r|
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/t21-,24+/m1/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4

Bioorg Med Chem Lett 18: 2860-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.078
BindingDB Entry DOI: 10.7270/Q29S1RXX
More data for this
Ligand-Target Pair
Urotensin-2 receptor


(Homo sapiens (Human))		BDBM50412075
PNG
(CHEMBL404177)
Show SMILES Clc1ccc2scc(CC(=O)N3CCC[C@@H]([C@@H]3CN3CCCC3)c3ccccc3)c2c1
Show InChI InChI=1S/C26H29ClN2OS/c27-21-10-11-25-23(16-21)20(18-31-25)15-26(30)29-14-6-9-22(19-7-2-1-3-8-19)24(29)17-28-12-4-5-13-28/h1-3,7-8,10-11,16,18,22,24H,4-6,9,12-15,17H2/t22-,24+/m1/s1
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n/an/an/a 10n/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human urotensin 2 receptor

Bioorg Med Chem Lett 18: 2860-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.078
BindingDB Entry DOI: 10.7270/Q29S1RXX
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%