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PubMed code 10508446

Compile data set for download or QSAR
Found 12 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))		BDBM50030589
PNG
(N-(3,5-bis(trifluoromethyl)benzyl)-N,7-dimethyl-8-...)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(-c2ccc(C)cc2)c2cccnc2c(=O)n1C
Show InChI InChI=1S/C27H21F6N3O2/c1-15-6-8-17(9-7-15)21-20-5-4-10-34-22(20)24(37)36(3)23(21)25(38)35(2)14-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h4-13H,14H2,1-3H3
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n/an/a 0.240n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]-BH-SP binding in human IM-9 cells (lymphoblast cells)

J Med Chem 42: 3982-93 (1999)


BindingDB Entry DOI: 10.7270/Q2SF2VC8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50081415
PNG
((S)-7-(3,5-Bis-trifluoromethyl-benzyl)-9-methyl-5-...)
Show SMILES C[C@H]1CN(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c2c(-c3ccc(C)cc3)c3cccnc3c(=O)n2C1
Show InChI InChI=1S/C29H23F6N3O2/c1-16-5-7-19(8-6-16)23-22-4-3-9-36-24(22)26(39)38-14-17(2)13-37(27(40)25(23)38)15-18-10-20(28(30,31)32)12-21(11-18)29(33,34)35/h3-12,17H,13-15H2,1-2H3/t17-/m0/s1
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n/an/a 0.280n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]-BH-SP binding in human IM-9 cells (lymphoblast cells)

J Med Chem 42: 3982-93 (1999)


BindingDB Entry DOI: 10.7270/Q2SF2VC8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50030589
PNG
(N-(3,5-bis(trifluoromethyl)benzyl)-N,7-dimethyl-8-...)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(-c2ccc(C)cc2)c2cccnc2c(=O)n1C
Show InChI InChI=1S/C27H21F6N3O2/c1-15-6-8-17(9-7-15)21-20-5-4-10-34-22(20)24(37)36(3)23(21)25(38)35(2)14-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h4-13H,14H2,1-3H3
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n/an/a 0.340n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]-BH-SP binding in human IM-9 cells (lymphoblast cells)

J Med Chem 42: 3982-93 (1999)


BindingDB Entry DOI: 10.7270/Q2SF2VC8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50081413
PNG
((R)-7-(3,5-Bis-trifluoromethyl-benzyl)-5-p-tolyl-8...)
Show SMILES Cc1ccc(cc1)-c1c2C(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)CCCCn2c(=O)c2ncccc12
Show InChI InChI=1S/C29H23F6N3O2/c1-17-6-8-19(9-7-17)23-22-5-4-10-36-24(22)26(39)38-12-3-2-11-37(27(40)25(23)38)16-18-13-20(28(30,31)32)15-21(14-18)29(33,34)35/h4-10,13-15H,2-3,11-12,16H2,1H3
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n/an/a 0.380n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]-BH-SP binding in human IM-9 cells (lymphoblast cells)

J Med Chem 42: 3982-93 (1999)


BindingDB Entry DOI: 10.7270/Q2SF2VC8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50081414
PNG
(7-(3,5-Bis-trifluoromethyl-benzyl)-5-p-tolyl-7,8,9...)
Show SMILES Cc1ccc(cc1)-c1c2C(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)CCCn2c(=O)c2ncccc12
Show InChI InChI=1S/C28H21F6N3O2/c1-16-5-7-18(8-6-16)22-21-4-2-9-35-23(21)25(38)37-11-3-10-36(26(39)24(22)37)15-17-12-19(27(29,30)31)14-20(13-17)28(32,33)34/h2,4-9,12-14H,3,10-11,15H2,1H3
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n/an/a 0.850n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]-BH-SP binding in human IM-9 cells (lymphoblast cells)

J Med Chem 42: 3982-93 (1999)


BindingDB Entry DOI: 10.7270/Q2SF2VC8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50081412
PNG
(7-(3,5-Bis-trifluoromethyl-benzyl)-5-p-tolyl-7,8,9...)
Show SMILES Cc1ccc(cc1)-c1c2C(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)CCCCCn2c(=O)c2ncccc12
Show InChI InChI=1S/C30H25F6N3O2/c1-18-7-9-20(10-8-18)24-23-6-5-11-37-25(23)27(40)39-13-4-2-3-12-38(28(41)26(24)39)17-19-14-21(29(31,32)33)16-22(15-19)30(34,35)36/h5-11,14-16H,2-4,12-13,17H2,1H3
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n/an/a 1.80n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]-BH-SP binding in human IM-9 cells (lymphoblast cells)

J Med Chem 42: 3982-93 (1999)


BindingDB Entry DOI: 10.7270/Q2SF2VC8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50081417
PNG
(6-(3,5-Bis-trifluoromethyl-benzyl)-10-p-tolyl-7,8-...)
Show SMILES Cc1ccc(cc1)-c1c2C(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)CCn2c(=O)c2ncccc12
Show InChI InChI=1S/C27H19F6N3O2/c1-15-4-6-17(7-5-15)21-20-3-2-8-34-22(20)24(37)36-10-9-35(25(38)23(21)36)14-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h2-8,11-13H,9-10,14H2,1H3
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n/an/a 2.30n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]-BH-SP binding in human IM-9 cells (lymphoblast cells)

J Med Chem 42: 3982-93 (1999)


BindingDB Entry DOI: 10.7270/Q2SF2VC8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50030589
PNG
(N-(3,5-bis(trifluoromethyl)benzyl)-N,7-dimethyl-8-...)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(-c2ccc(C)cc2)c2cccnc2c(=O)n1C
Show InChI InChI=1S/C27H21F6N3O2/c1-15-6-8-17(9-7-15)21-20-5-4-10-34-22(20)24(37)36(3)23(21)25(38)35(2)14-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h4-13H,14H2,1-3H3
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n/an/a 4.20n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]-BH-SP binding in human IM-9 cells (lymphoblast cells)

J Med Chem 42: 3982-93 (1999)


BindingDB Entry DOI: 10.7270/Q2SF2VC8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50030589
PNG
(N-(3,5-bis(trifluoromethyl)benzyl)-N,7-dimethyl-8-...)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(-c2ccc(C)cc2)c2cccnc2c(=O)n1C
Show InChI InChI=1S/C27H21F6N3O2/c1-15-6-8-17(9-7-15)21-20-5-4-10-34-22(20)24(37)36(3)23(21)25(38)35(2)14-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h4-13H,14H2,1-3H3
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n/an/a 4.20n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]-BH-SP binding in human IM-9 cells (lymphoblast cells)

J Med Chem 42: 3982-93 (1999)


BindingDB Entry DOI: 10.7270/Q2SF2VC8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50081419
PNG
((R)-7-(3,5-Bis-trifluoromethyl-benzyl)-9-methyl-5-...)
Show SMILES C[C@@H]1CN(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c2c(-c3ccc(C)cc3)c3cccnc3c(=O)n2C1
Show InChI InChI=1S/C29H23F6N3O2/c1-16-5-7-19(8-6-16)23-22-4-3-9-36-24(22)26(39)38-14-17(2)13-37(27(40)25(23)38)15-18-10-20(28(30,31)32)12-21(11-18)29(33,34)35/h3-12,17H,13-15H2,1-2H3/t17-/m1/s1
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n/an/a 9.5n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]-BH-SP binding in human IM-9 cells (lymphoblast cells)

J Med Chem 42: 3982-93 (1999)


BindingDB Entry DOI: 10.7270/Q2SF2VC8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50081420
PNG
((7R,9R)-7-(3,5-Bis-trifluoromethyl-benzyl)-9-methy...)
Show SMILES C[C@@H]1CCn2c(c(-c3ccc(C)cc3)c3cccnc3c2=O)C(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C1
Show InChI InChI=1S/C30H25F6N3O2/c1-17-5-7-20(8-6-17)24-23-4-3-10-37-25(23)27(40)39-11-9-18(2)15-38(28(41)26(24)39)16-19-12-21(29(31,32)33)14-22(13-19)30(34,35)36/h3-8,10,12-14,18H,9,11,15-16H2,1-2H3/t18-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]-BH-SP binding in human IM-9 cells (lymphoblast cells)

J Med Chem 42: 3982-93 (1999)


BindingDB Entry DOI: 10.7270/Q2SF2VC8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50081411
PNG
((7R,9S)-7-(3,5-Bis-trifluoromethyl-benzyl)-9-methy...)
Show SMILES C[C@H]1CCn2c(c(-c3ccc(C)cc3)c3cccnc3c2=O)C(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C1
Show InChI InChI=1S/C30H25F6N3O2/c1-17-5-7-20(8-6-17)24-23-4-3-10-37-25(23)27(40)39-11-9-18(2)15-38(28(41)26(24)39)16-19-12-21(29(31,32)33)14-22(13-19)30(34,35)36/h3-8,10,12-14,18H,9,11,15-16H2,1-2H3/t18-/m0/s1
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n/an/a 340n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]-BH-SP binding in human IM-9 cells (lymphoblast cells)

J Med Chem 42: 3982-93 (1999)


BindingDB Entry DOI: 10.7270/Q2SF2VC8
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%