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Articleid 50029451

Compile data set for download or QSAR
Found 15 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
Substance-P receptor


(Homo sapiens (Human))		BDBM50000041
PNG
((+) (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-a...)
Show SMILES COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1
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Article
n/an/a 0.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Neurokinin -1(NK-1) receptor of human by using [125I]- Tyr8 substance P as a radioligand in CHO cells

Bioorg Med Chem Lett 5: 1345-1350 (1995)


Article DOI: 10.1016/0960-894X(95)00220-N
BindingDB Entry DOI: 10.7270/Q2416X13
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Substance-P receptor


(Homo sapiens (Human))		BDBM50154572
PNG
(1-Amino-2-[1-(3,5-bis-trifluoromethyl-benzyloxymet...)
Show SMILES NC(=O)CNC(COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H24F6N2O2/c27-25(28,29)20-11-17(12-21(13-20)26(30,31)32)15-36-16-22(34-14-23(33)35)24(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-13,22,24,34H,14-16H2,(H2,33,35)
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n/an/a 0.850n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Neurokinin -1(NK-1) receptor of human by using [125I]- Tyr8 substance P as a radioligand in CHO cells

Bioorg Med Chem Lett 5: 1345-1350 (1995)


Article DOI: 10.1016/0960-894X(95)00220-N
BindingDB Entry DOI: 10.7270/Q2416X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50052283
PNG
(2-[(2S,3S)-3-(3,5-Bis-trifluoromethyl-benzyloxy)-2...)
Show SMILES NC(=O)CN1CCC[C@H](OCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c1ccccc1
Show InChI InChI=1S/C22H22F6N2O2/c23-21(24,25)16-9-14(10-17(11-16)22(26,27)28)13-32-18-7-4-8-30(12-19(29)31)20(18)15-5-2-1-3-6-15/h1-3,5-6,9-11,18,20H,4,7-8,12-13H2,(H2,29,31)/t18-,20-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Neurokinin -1(NK-1) receptor of human by using [125I]- Tyr8 substance P as a radioligand in CHO cells

Bioorg Med Chem Lett 5: 1345-1350 (1995)


Article DOI: 10.1016/0960-894X(95)00220-N
BindingDB Entry DOI: 10.7270/Q2416X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50049468
PNG
((2S,3S)-3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-ph...)
Show SMILES FC(F)(F)c1cc(CO[C@H]2CCCN[C@H]2c2ccccc2)cc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C20H19F6NO/c21-19(22,23)15-9-13(10-16(11-15)20(24,25)26)12-28-17-7-4-8-27-18(17)14-5-2-1-3-6-14/h1-3,5-6,9-11,17-18,27H,4,7-8,12H2/t17-,18-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Neurokinin -1(NK-1) receptor of human by using [125I]- Tyr8 substance P as a radioligand in CHO cells

Bioorg Med Chem Lett 5: 1345-1350 (1995)


Article DOI: 10.1016/0960-894X(95)00220-N
BindingDB Entry DOI: 10.7270/Q2416X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50284636
PNG
(2-[3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-phenyl-...)
Show SMILES NC(=O)C[C@H]1CCC[C@H](OCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c1ccccc1
Show InChI InChI=1S/C23H23F6NO2/c24-22(25,26)17-9-14(10-18(12-17)23(27,28)29)13-32-19-8-4-7-16(11-20(30)31)21(19)15-5-2-1-3-6-15/h1-3,5-6,9-10,12,16,19,21H,4,7-8,11,13H2,(H2,30,31)/t16-,19+,21-/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Neurokinin -1(NK-1) receptor of human by using [125I]- Tyr8 substance P as a radioligand in CHO cells

Bioorg Med Chem Lett 5: 1345-1350 (1995)


Article DOI: 10.1016/0960-894X(95)00220-N
BindingDB Entry DOI: 10.7270/Q2416X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50284636
PNG
(2-[3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-phenyl-...)
Show SMILES NC(=O)C[C@H]1CCC[C@H](OCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c1ccccc1
Show InChI InChI=1S/C23H23F6NO2/c24-22(25,26)17-9-14(10-18(12-17)23(27,28)29)13-32-19-8-4-7-16(11-20(30)31)21(19)15-5-2-1-3-6-15/h1-3,5-6,9-10,12,16,19,21H,4,7-8,11,13H2,(H2,30,31)/t16-,19+,21-/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Neurokinin -1(NK-1) receptor of human by using [125I]- Tyr8 substance P as a radioligand in CHO cells

Bioorg Med Chem Lett 5: 1345-1350 (1995)


Article DOI: 10.1016/0960-894X(95)00220-N
BindingDB Entry DOI: 10.7270/Q2416X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50284633
PNG
(2-[3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-phenyl-...)
Show SMILES FC(F)(F)c1cc(CO[C@H]2CCC[C@H](CC(=O)NCc3cccnc3)[C@H]2c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C29H28F6N2O2/c30-28(31,32)23-12-20(13-24(15-23)29(33,34)35)18-39-25-10-4-9-22(27(25)21-7-2-1-3-8-21)14-26(38)37-17-19-6-5-11-36-16-19/h1-3,5-8,11-13,15-16,22,25,27H,4,9-10,14,17-18H2,(H,37,38)/t22-,25+,27-/m1/s1
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n/an/a 3.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Neurokinin -1(NK-1) receptor of human by using [125I]- Tyr8 substance P as a radioligand in CHO cells

Bioorg Med Chem Lett 5: 1345-1350 (1995)


Article DOI: 10.1016/0960-894X(95)00220-N
BindingDB Entry DOI: 10.7270/Q2416X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50284639
PNG
(CHEMBL281717 | [3-(3,5-Bis-trifluoromethyl-benzylo...)
Show SMILES NC(=O)NC[C@H]1CCC[C@H](OCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c1ccccc1
Show InChI InChI=1S/C23H24F6N2O2/c24-22(25,26)17-9-14(10-18(11-17)23(27,28)29)13-33-19-8-4-7-16(12-31-21(30)32)20(19)15-5-2-1-3-6-15/h1-3,5-6,9-11,16,19-20H,4,7-8,12-13H2,(H3,30,31,32)/t16-,19+,20-/m1/s1
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n/an/a 6.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Neurokinin -1(NK-1) receptor of human by using [125I]- Tyr8 substance P as a radioligand in CHO cells

Bioorg Med Chem Lett 5: 1345-1350 (1995)


Article DOI: 10.1016/0960-894X(95)00220-N
BindingDB Entry DOI: 10.7270/Q2416X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50284634
PNG
(2-[3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-phenyl-...)
Show SMILES FC(F)(F)c1cc(CO[C@H]2CCC[C@H](CC(=O)NCc3ccncc3)[C@H]2c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C29H28F6N2O2/c30-28(31,32)23-13-20(14-24(16-23)29(33,34)35)18-39-25-8-4-7-22(27(25)21-5-2-1-3-6-21)15-26(38)37-17-19-9-11-36-12-10-19/h1-3,5-6,9-14,16,22,25,27H,4,7-8,15,17-18H2,(H,37,38)/t22-,25+,27-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Neurokinin -1(NK-1) receptor of human by using [125I]- Tyr8 substance P as a radioligand in CHO cells

Bioorg Med Chem Lett 5: 1345-1350 (1995)


Article DOI: 10.1016/0960-894X(95)00220-N
BindingDB Entry DOI: 10.7270/Q2416X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50154571
PNG
(1-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-2,2-di...)
Show SMILES NC(COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H21F6NO/c25-23(26,27)19-11-16(12-20(13-19)24(28,29)30)14-32-15-21(31)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-13,21-22H,14-15,31H2
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n/an/a 10.7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Neurokinin -1(NK-1) receptor of human by using [125I]- Tyr8 substance P as a radioligand in CHO cells

Bioorg Med Chem Lett 5: 1345-1350 (1995)


Article DOI: 10.1016/0960-894X(95)00220-N
BindingDB Entry DOI: 10.7270/Q2416X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50284632
PNG
((2S,3S)-3-(3,5-Bis-trifluoromethyl-benzyloxy)-1-me...)
Show SMILES CN1CCC[C@H](OCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c1ccccc1
Show InChI InChI=1S/C21H21F6NO/c1-28-9-5-8-18(19(28)15-6-3-2-4-7-15)29-13-14-10-16(20(22,23)24)12-17(11-14)21(25,26)27/h2-4,6-7,10-12,18-19H,5,8-9,13H2,1H3/t18-,19-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Neurokinin -1(NK-1) receptor of human by using [125I]- Tyr8 substance P as a radioligand in CHO cells

Bioorg Med Chem Lett 5: 1345-1350 (1995)


Article DOI: 10.1016/0960-894X(95)00220-N
BindingDB Entry DOI: 10.7270/Q2416X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50284640
PNG
(3-(3,5-Bis-trifluoromethyl-benzyloxy)-1,1-diphenyl...)
Show SMILES OC(COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H20F6O2/c25-23(26,27)19-11-16(12-20(13-19)24(28,29)30)14-32-15-21(31)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-13,21-22,31H,14-15H2
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n/an/a 17n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Neurokinin -1(NK-1) receptor of human by using [125I]- Tyr8 substance P as a radioligand in CHO cells

Bioorg Med Chem Lett 5: 1345-1350 (1995)


Article DOI: 10.1016/0960-894X(95)00220-N
BindingDB Entry DOI: 10.7270/Q2416X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50284637
PNG
(1-[3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-phenyl-...)
Show SMILES FC(F)(F)c1cc(CO[C@H]2CCC[C@H](CNC(=O)NCc3cccnc3)[C@H]2c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C29H29F6N3O2/c30-28(31,32)23-12-20(13-24(14-23)29(33,34)35)18-40-25-10-4-9-22(26(25)21-7-2-1-3-8-21)17-38-27(39)37-16-19-6-5-11-36-15-19/h1-3,5-8,11-15,22,25-26H,4,9-10,16-18H2,(H2,37,38,39)/t22-,25+,26-/m1/s1
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n/an/a 34n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Neurokinin -1(NK-1) receptor of human by using [125I]- Tyr8 substance P as a radioligand in CHO cells

Bioorg Med Chem Lett 5: 1345-1350 (1995)


Article DOI: 10.1016/0960-894X(95)00220-N
BindingDB Entry DOI: 10.7270/Q2416X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50284635
PNG
(3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-phenyl-tet...)
Show SMILES FC(F)(F)c1cc(CO[C@H]2CCCO[C@H]2c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C20H18F6O2/c21-19(22,23)15-9-13(10-16(11-15)20(24,25)26)12-28-17-7-4-8-27-18(17)14-5-2-1-3-6-14/h1-3,5-6,9-11,17-18H,4,7-8,12H2/t17-,18-/m0/s1
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n/an/a 881n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Neurokinin -1(NK-1) receptor of human by using [125I]- Tyr8 substance P as a radioligand in CHO cells

Bioorg Med Chem Lett 5: 1345-1350 (1995)


Article DOI: 10.1016/0960-894X(95)00220-N
BindingDB Entry DOI: 10.7270/Q2416X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50284638
PNG
(1-((1S,2S)-2-Phenyl-cyclohexyloxymethyl)-3,5-bis-t...)
Show SMILES FC(F)(F)c1cc(CO[C@H]2CCCC[C@H]2c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C21H20F6O/c22-20(23,24)16-10-14(11-17(12-16)21(25,26)27)13-28-19-9-5-4-8-18(19)15-6-2-1-3-7-15/h1-3,6-7,10-12,18-19H,4-5,8-9,13H2/t18-,19-/m0/s1
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n/an/a 2.63E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Neurokinin -1(NK-1) receptor of human by using [125I]- Tyr8 substance P as a radioligand in CHO cells

Bioorg Med Chem Lett 5: 1345-1350 (1995)


Article DOI: 10.1016/0960-894X(95)00220-N
BindingDB Entry DOI: 10.7270/Q2416X13
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%