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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Substance-P receptor' and Ligand = 'BDBM50313624'   
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))
BDBM50313624
PNG
((6R,7S,7aR)-1-amino-6-((R)-1-(3,5-bis(trifluoromet...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C(N)CC2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C23H21F7N2O2/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-18-10-32-19(33)9-17(31)21(32)20(18)12-2-4-16(24)5-3-12/h2-8,11,17-18,20-21H,9-10,31H2,1H3/t11-,17?,18+,20-,21+/m1/s1
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Article
PubMed
n/an/a 0.0800n/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: 2007-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.065
BindingDB Entry DOI: 10.7270/Q23X86SP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50313624
PNG
((6R,7S,7aR)-1-amino-6-((R)-1-(3,5-bis(trifluoromet...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C(N)CC2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C23H21F7N2O2/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-18-10-32-19(33)9-17(31)21(32)20(18)12-2-4-16(24)5-3-12/h2-8,11,17-18,20-21H,9-10,31H2,1H3/t11-,17?,18+,20-,21+/m1/s1
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n/an/a 0.0900n/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: 2007-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.065
BindingDB Entry DOI: 10.7270/Q23X86SP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50313624
PNG
((6R,7S,7aR)-1-amino-6-((R)-1-(3,5-bis(trifluoromet...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C(N)CC2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C23H21F7N2O2/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-18-10-32-19(33)9-17(31)21(32)20(18)12-2-4-16(24)5-3-12/h2-8,11,17-18,20-21H,9-10,31H2,1H3/t11-,17?,18+,20-,21+/m1/s1
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Article
PubMed
n/an/a 0.0900n/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: 5925-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.058
BindingDB Entry DOI: 10.7270/Q2668DFC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50313624
PNG
((6R,7S,7aR)-1-amino-6-((R)-1-(3,5-bis(trifluoromet...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C(N)CC2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C23H21F7N2O2/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-18-10-32-19(33)9-17(31)21(32)20(18)12-2-4-16(24)5-3-12/h2-8,11,17-18,20-21H,9-10,31H2,1H3/t11-,17?,18+,20-,21+/m1/s1
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Article
PubMed
n/an/a 0.0900n/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: 2007-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.065
BindingDB Entry DOI: 10.7270/Q23X86SP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50313624
PNG
((6R,7S,7aR)-1-amino-6-((R)-1-(3,5-bis(trifluoromet...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C(N)CC2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C23H21F7N2O2/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-18-10-32-19(33)9-17(31)21(32)20(18)12-2-4-16(24)5-3-12/h2-8,11,17-18,20-21H,9-10,31H2,1H3/t11-,17?,18+,20-,21+/m1/s1
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Article
PubMed
n/an/a 0.600n/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 the presence of 50 percent human serum


Bioorg Med Chem Lett 20: 2007-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.065
BindingDB Entry DOI: 10.7270/Q23X86SP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50313624
PNG
((6R,7S,7aR)-1-amino-6-((R)-1-(3,5-bis(trifluoromet...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C(N)CC2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C23H21F7N2O2/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-18-10-32-19(33)9-17(31)21(32)20(18)12-2-4-16(24)5-3-12/h2-8,11,17-18,20-21H,9-10,31H2,1H3/t11-,17?,18+,20-,21+/m1/s1
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Article
PubMed
n/an/a 0.600n/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: 5925-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.058
BindingDB Entry DOI: 10.7270/Q2668DFC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50313624
PNG
((6R,7S,7aR)-1-amino-6-((R)-1-(3,5-bis(trifluoromet...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C(N)CC2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C23H21F7N2O2/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-18-10-32-19(33)9-17(31)21(32)20(18)12-2-4-16(24)5-3-12/h2-8,11,17-18,20-21H,9-10,31H2,1H3/t11-,17?,18+,20-,21+/m1/s1
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Article
PubMed
n/an/a 0.600n/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 the presence of 50 percent human serum


Bioorg Med Chem Lett 20: 2007-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.065
BindingDB Entry DOI: 10.7270/Q23X86SP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50313624
PNG
((6R,7S,7aR)-1-amino-6-((R)-1-(3,5-bis(trifluoromet...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C(N)CC2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C23H21F7N2O2/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-18-10-32-19(33)9-17(31)21(32)20(18)12-2-4-16(24)5-3-12/h2-8,11,17-18,20-21H,9-10,31H2,1H3/t11-,17?,18+,20-,21+/m1/s1
PDB
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Article
PubMed
n/an/a 0.770n/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 the presence of 50 percent human serum


Bioorg Med Chem Lett 20: 2007-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.065
BindingDB Entry DOI: 10.7270/Q23X86SP
More data for this
Ligand-Target Pair