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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Urotensin II receptor' and Ligand = 'BDBM50249878'   
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 II receptor


(Homo sapiens (Human))
BDBM50249878
PNG
((R)-2-bromo-4,5-dimethoxy-N-(3-(1-methylpyrrolidin...)
Show SMILES COc1cc(Br)c(cc1OC)S(=O)(=O)Nc1ccc(c(O[C@@H]2CCN(C)C2)c1)C(F)(F)F
Show InChI InChI=1/C20H22BrF3N2O5S/c1-26-7-6-13(11-26)31-16-8-12(4-5-14(16)20(22,23)24)25-32(27,28)19-10-18(30-3)17(29-2)9-15(19)21/h4-5,8-10,13,25H,6-7,11H2,1-3H3/t13-/s2
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8n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]urotensin 2 from urotensin 2 receptor in human RMS13 cells by scintillation proximity assay


J Med Chem 52: 7432-45 (2009)


Article DOI: 10.1021/jm900683d
BindingDB Entry DOI: 10.7270/Q2S75GD7
More data for this
Ligand-Target Pair
Urotensin II receptor


(Homo sapiens (Human))
BDBM50249878
PNG
((R)-2-bromo-4,5-dimethoxy-N-(3-(1-methylpyrrolidin...)
Show SMILES COc1cc(Br)c(cc1OC)S(=O)(=O)Nc1ccc(c(O[C@@H]2CCN(C)C2)c1)C(F)(F)F
Show InChI InChI=1/C20H22BrF3N2O5S/c1-26-7-6-13(11-26)31-16-8-12(4-5-14(16)20(22,23)24)25-32(27,28)19-10-18(30-3)17(29-2)9-15(19)21/h4-5,8-10,13,25H,6-7,11H2,1-3H3/t13-/s2
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n/an/a 6n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]-U2 from human recombinant urotensin2 receptor expressed in human Chem-2 cells after 4 hrs by scintillation proximity assay


Bioorg Med Chem Lett 23: 2177-80 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.105
BindingDB Entry DOI: 10.7270/Q2XS5WSW
More data for this
Ligand-Target Pair
Urotensin II receptor


(Homo sapiens (Human))
BDBM50249878
PNG
((R)-2-bromo-4,5-dimethoxy-N-(3-(1-methylpyrrolidin...)
Show SMILES COc1cc(Br)c(cc1OC)S(=O)(=O)Nc1ccc(c(O[C@@H]2CCN(C)C2)c1)C(F)(F)F
Show InChI InChI=1/C20H22BrF3N2O5S/c1-26-7-6-13(11-26)31-16-8-12(4-5-14(16)20(22,23)24)25-32(27,28)19-10-18(30-3)17(29-2)9-15(19)21/h4-5,8-10,13,25H,6-7,11H2,1-3H3/t13-/s2
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n/an/a 8n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization aft...


J Med Chem 52: 7432-45 (2009)


Article DOI: 10.1021/jm900683d
BindingDB Entry DOI: 10.7270/Q2S75GD7
More data for this
Ligand-Target Pair
Urotensin II receptor


(Homo sapiens (Human))
BDBM50249878
PNG
((R)-2-bromo-4,5-dimethoxy-N-(3-(1-methylpyrrolidin...)
Show SMILES COc1cc(Br)c(cc1OC)S(=O)(=O)Nc1ccc(c(O[C@@H]2CCN(C)C2)c1)C(F)(F)F
Show InChI InChI=1/C20H22BrF3N2O5S/c1-26-7-6-13(11-26)31-16-8-12(4-5-14(16)20(22,23)24)25-32(27,28)19-10-18(30-3)17(29-2)9-15(19)21/h4-5,8-10,13,25H,6-7,11H2,1-3H3/t13-/s2
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Article
PubMed
n/an/a 14n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human urotensin2 receptor expressed in CHO cells assessed as inhibition of urotensin2-stimulated Ca2+ mobilization...


Bioorg Med Chem Lett 23: 2177-80 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.105
BindingDB Entry DOI: 10.7270/Q2XS5WSW
More data for this
Ligand-Target Pair