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Compile Data Set for Download or QSAR

Found 6 hits of ic50 for monomerid = 50314388   
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
Substance-P receptor


(Homo sapiens (Human))
BDBM50314388
PNG
((1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)e...)
Show SMILES C[C@@H](O[C@H]1CN2C(CC(=CC2=O)C2=CCN(CC2)C(C)(C)C)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r,c:8,t:13|
Show InChI InChI=1S/C33H35F7N2O2/c1-19(22-13-24(32(35,36)37)17-25(14-22)33(38,39)40)44-28-18-42-27(30(28)21-5-7-26(34)8-6-21)15-23(16-29(42)43)20-9-11-41(12-10-20)31(2,3)4/h5-9,13-14,16-17,19,27-28,30H,10-12,15,18H2,1-4H3/t19-,27?,28+,30+/m1/s1
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n/an/a 0.180n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 2354-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.120
BindingDB Entry DOI: 10.7270/Q2JD4XR8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50314388
PNG
((1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)e...)
Show SMILES C[C@@H](O[C@H]1CN2C(CC(=CC2=O)C2=CCN(CC2)C(C)(C)C)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r,c:8,t:13|
Show InChI InChI=1S/C33H35F7N2O2/c1-19(22-13-24(32(35,36)37)17-25(14-22)33(38,39)40)44-28-18-42-27(30(28)21-5-7-26(34)8-6-21)15-23(16-29(42)43)20-9-11-41(12-10-20)31(2,3)4/h5-9,13-14,16-17,19,27-28,30H,10-12,15,18H2,1-4H3/t19-,27?,28+,30+/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum


Bioorg Med Chem Lett 20: 2354-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.120
BindingDB Entry DOI: 10.7270/Q2JD4XR8
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50314388
PNG
((1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)e...)
Show SMILES C[C@@H](O[C@H]1CN2C(CC(=CC2=O)C2=CCN(CC2)C(C)(C)C)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r,c:8,t:13|
Show InChI InChI=1S/C33H35F7N2O2/c1-19(22-13-24(32(35,36)37)17-25(14-22)33(38,39)40)44-28-18-42-27(30(28)21-5-7-26(34)8-6-21)15-23(16-29(42)43)20-9-11-41(12-10-20)31(2,3)4/h5-9,13-14,16-17,19,27-28,30H,10-12,15,18H2,1-4H3/t19-,27?,28+,30+/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Induction of human PXR


Bioorg Med Chem Lett 20: 2354-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.120
BindingDB Entry DOI: 10.7270/Q2JD4XR8
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50314388
PNG
((1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)e...)
Show SMILES C[C@@H](O[C@H]1CN2C(CC(=CC2=O)C2=CCN(CC2)C(C)(C)C)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r,c:8,t:13|
Show InChI InChI=1S/C33H35F7N2O2/c1-19(22-13-24(32(35,36)37)17-25(14-22)33(38,39)40)44-28-18-42-27(30(28)21-5-7-26(34)8-6-21)15-23(16-29(42)43)20-9-11-41(12-10-20)31(2,3)4/h5-9,13-14,16-17,19,27-28,30H,10-12,15,18H2,1-4H3/t19-,27?,28+,30+/m1/s1
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PC sid
UniChem

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Article
PubMed
n/an/a 3.57E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 20: 2354-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.120
BindingDB Entry DOI: 10.7270/Q2JD4XR8
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50314388
PNG
((1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)e...)
Show SMILES C[C@@H](O[C@H]1CN2C(CC(=CC2=O)C2=CCN(CC2)C(C)(C)C)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r,c:8,t:13|
Show InChI InChI=1S/C33H35F7N2O2/c1-19(22-13-24(32(35,36)37)17-25(14-22)33(38,39)40)44-28-18-42-27(30(28)21-5-7-26(34)8-6-21)15-23(16-29(42)43)20-9-11-41(12-10-20)31(2,3)4/h5-9,13-14,16-17,19,27-28,30H,10-12,15,18H2,1-4H3/t19-,27?,28+,30+/m1/s1
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n/an/a 3.65E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 2354-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.120
BindingDB Entry DOI: 10.7270/Q2JD4XR8
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50314388
PNG
((1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)e...)
Show SMILES C[C@@H](O[C@H]1CN2C(CC(=CC2=O)C2=CCN(CC2)C(C)(C)C)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r,c:8,t:13|
Show InChI InChI=1S/C33H35F7N2O2/c1-19(22-13-24(32(35,36)37)17-25(14-22)33(38,39)40)44-28-18-42-27(30(28)21-5-7-26(34)8-6-21)15-23(16-29(42)43)20-9-11-41(12-10-20)31(2,3)4/h5-9,13-14,16-17,19,27-28,30H,10-12,15,18H2,1-4H3/t19-,27?,28+,30+/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 20: 2354-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.120
BindingDB Entry DOI: 10.7270/Q2JD4XR8
More data for this
Ligand-Target Pair