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Articleid 50029638

Compile data set for download or QSAR
Found 13 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))		BDBM50286412
PNG
((3S,5aR,11aS,3'S,5'aR,11'aS)-3,3'-Dibenzyl-2,3,5a,...)
Show SMILES O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1CC1([C@@H]2Nc2ccccc12)C12C[C@@H]3N([C@H]1Nc1ccccc21)C(=O)[C@H](Cc1ccccc1)NC3=O
Show InChI InChI=1S/C40H36N6O4/c47-33-31-21-39(25-15-7-9-17-27(25)43-37(39)45(31)35(49)29(41-33)19-23-11-3-1-4-12-23)40-22-32-34(48)42-30(20-24-13-5-2-6-14-24)36(50)46(32)38(40)44-28-18-10-8-16-26(28)40/h1-18,29-32,37-38,43-44H,19-22H2,(H,41,47)(H,42,48)/t29-,30-,31-,32-,37+,38+,39?,40?/m0/s1
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Article
n/an/a 240n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonistic activity against Tachykinin receptor 1

Bioorg Med Chem Lett 5: 377-380 (1995)


Article DOI: 10.1016/0960-894X(95)00039-V
BindingDB Entry DOI: 10.7270/Q29023R8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50286416
PNG
((3S,5aR,11aS,3'S,5'aR,11'aS)-3,3'-Dibenzyl-10-meth...)
Show SMILES Cc1cccc2N[C@@H]3N4[C@@H](CC3(c12)C12C[C@@H]3N([C@H]1Nc1ccccc21)C(=O)[C@H](Cc1ccccc1)NC3=O)C(=O)N[C@@H](Cc1ccccc1)C4=O
Show InChI InChI=1S/C41H38N6O4/c1-23-11-10-18-28-33(23)41(22-32-35(49)43-30(20-25-14-6-3-7-15-25)37(51)47(32)39(41)45-28)40-21-31-34(48)42-29(19-24-12-4-2-5-13-24)36(50)46(31)38(40)44-27-17-9-8-16-26(27)40/h2-18,29-32,38-39,44-45H,19-22H2,1H3,(H,42,48)(H,43,49)/t29-,30-,31-,32-,38+,39+,40?,41?/m0/s1
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n/an/a 440n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonistic activity against Tachykinin receptor 1

Bioorg Med Chem Lett 5: 377-380 (1995)


Article DOI: 10.1016/0960-894X(95)00039-V
BindingDB Entry DOI: 10.7270/Q29023R8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50286409
PNG
((3S,5aR,11aS,3'S,5'aR,11'aS)-3,3'-Dibenzyl-10,10'-...)
Show SMILES Cc1cccc2N[C@@H]3N4[C@@H](CC3(c12)C12C[C@@H]3N([C@H]1Nc1cccc(C)c21)C(=O)[C@H](Cc1ccccc1)NC3=O)C(=O)N[C@@H](Cc1ccccc1)C4=O
Show InChI InChI=1S/C42H40N6O4/c1-23-11-9-17-27-33(23)41(21-31-35(49)43-29(19-25-13-5-3-6-14-25)37(51)47(31)39(41)45-27)42-22-32-36(50)44-30(20-26-15-7-4-8-16-26)38(52)48(32)40(42)46-28-18-10-12-24(2)34(28)42/h3-18,29-32,39-40,45-46H,19-22H2,1-2H3,(H,43,49)(H,44,50)/t29-,30-,31-,32-,39+,40+,41?,42?/m0/s1
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n/an/a 5.70E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonistic activity against Tachykinin receptor 1

Bioorg Med Chem Lett 5: 377-380 (1995)


Article DOI: 10.1016/0960-894X(95)00039-V
BindingDB Entry DOI: 10.7270/Q29023R8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50286418
PNG
((3S,5aR,10bR,11aS)-10b-(5-Amino-2-methoxy-benzyl)-...)
Show SMILES COc1ccc(N)cc1C[C@]12C[C@@H]3N([C@H]1Nc1ccccc21)C(=O)[C@H](Cc1ccccc1)NC3=O
Show InChI InChI=1S/C28H28N4O3/c1-35-24-12-11-19(29)14-18(24)15-28-16-23-25(33)30-22(13-17-7-3-2-4-8-17)26(34)32(23)27(28)31-21-10-6-5-9-20(21)28/h2-12,14,22-23,27,31H,13,15-16,29H2,1H3,(H,30,33)/t22-,23-,27+,28+/m0/s1
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n/an/a 2.60E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonistic activity against Tachykinin receptor 1

Bioorg Med Chem Lett 5: 377-380 (1995)


Article DOI: 10.1016/0960-894X(95)00039-V
BindingDB Entry DOI: 10.7270/Q29023R8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50286410
PNG
((3S,5aS,10bS,11aS)-10b-(5-Amino-2-methoxy-benzyl)-...)
Show SMILES COc1ccc(N)cc1C[C@@]12C[C@@H]3N([C@@H]1Nc1ccccc21)C(=O)[C@H](Cc1ccccc1)NC3=O
Show InChI InChI=1S/C28H28N4O3/c1-35-24-12-11-19(29)14-18(24)15-28-16-23-25(33)30-22(13-17-7-3-2-4-8-17)26(34)32(23)27(28)31-21-10-6-5-9-20(21)28/h2-12,14,22-23,27,31H,13,15-16,29H2,1H3,(H,30,33)/t22-,23-,27-,28-/m0/s1
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n/an/a 3.80E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonistic activity against Tachykinin receptor 1

Bioorg Med Chem Lett 5: 377-380 (1995)


Article DOI: 10.1016/0960-894X(95)00039-V
BindingDB Entry DOI: 10.7270/Q29023R8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50286411
PNG
((3S,5aR,10bR,11aS)-3-Benzyl-10b-(2-hydroxy-5-nitro...)
Show SMILES Oc1ccc(cc1C[C@]12C[C@@H]3N([C@H]1Nc1ccccc21)C(=O)[C@H](Cc1ccccc1)NC3=O)[N+]([O-])=O
Show InChI InChI=1S/C27H24N4O5/c32-23-11-10-18(31(35)36)13-17(23)14-27-15-22-24(33)28-21(12-16-6-2-1-3-7-16)25(34)30(22)26(27)29-20-9-5-4-8-19(20)27/h1-11,13,21-22,26,29,32H,12,14-15H2,(H,28,33)/t21-,22-,26+,27+/m0/s1
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n/an/a 4.80E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonistic activity against Tachykinin receptor 1

Bioorg Med Chem Lett 5: 377-380 (1995)


Article DOI: 10.1016/0960-894X(95)00039-V
BindingDB Entry DOI: 10.7270/Q29023R8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50286406
PNG
((3S,5aR,10bR,11aS)-3-Benzyl-10b-(2-methoxy-5-nitro...)
Show SMILES COc1ccc(cc1C[C@]12C[C@@H]3N([C@H]1Nc1ccccc21)C(=O)[C@H](Cc1ccccc1)NC3=O)[N+]([O-])=O
Show InChI InChI=1S/C28H26N4O5/c1-37-24-12-11-19(32(35)36)14-18(24)15-28-16-23-25(33)29-22(13-17-7-3-2-4-8-17)26(34)31(23)27(28)30-21-10-6-5-9-20(21)28/h2-12,14,22-23,27,30H,13,15-16H2,1H3,(H,29,33)/t22-,23-,27+,28+/m0/s1
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n/an/a 5.40E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonistic activity against Tachykinin receptor 1

Bioorg Med Chem Lett 5: 377-380 (1995)


Article DOI: 10.1016/0960-894X(95)00039-V
BindingDB Entry DOI: 10.7270/Q29023R8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50286417
PNG
((3S,5aS,10bS,11aS)-3-Benzyl-10b-(2-methoxy-5-nitro...)
Show SMILES COc1ccc(cc1C[C@@]12C[C@@H]3N([C@@H]1Nc1ccccc21)C(=O)[C@H](Cc1ccccc1)NC3=O)[N+]([O-])=O
Show InChI InChI=1S/C28H26N4O5/c1-37-24-12-11-19(32(35)36)14-18(24)15-28-16-23-25(33)29-22(13-17-7-3-2-4-8-17)26(34)31(23)27(28)30-21-10-6-5-9-20(21)28/h2-12,14,22-23,27,30H,13,15-16H2,1H3,(H,29,33)/t22-,23-,27-,28-/m0/s1
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n/an/a 8.80E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonistic activity against Tachykinin receptor 1

Bioorg Med Chem Lett 5: 377-380 (1995)


Article DOI: 10.1016/0960-894X(95)00039-V
BindingDB Entry DOI: 10.7270/Q29023R8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50286413
PNG
((3S,5aS,10bS,11aS)-3-Benzyl-10b-(2-hydroxy-5-nitro...)
Show SMILES Oc1ccc(cc1C[C@@]12C[C@@H]3N([C@@H]1Nc1ccccc21)C(=O)[C@H](Cc1ccccc1)NC3=O)[N+]([O-])=O
Show InChI InChI=1S/C27H24N4O5/c32-23-11-10-18(31(35)36)13-17(23)14-27-15-22-24(33)28-21(12-16-6-2-1-3-7-16)25(34)30(22)26(27)29-20-9-5-4-8-19(20)27/h1-11,13,21-22,26,29,32H,12,14-15H2,(H,28,33)/t21-,22-,26-,27-/m0/s1
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n/an/a 9.80E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonistic activity against Tachykinin receptor 1

Bioorg Med Chem Lett 5: 377-380 (1995)


Article DOI: 10.1016/0960-894X(95)00039-V
BindingDB Entry DOI: 10.7270/Q29023R8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50286407
PNG
((3S,5aR,10bS,11aS)-3-Benzyl-10b-hydroxy-2,3,6,10b,...)
Show SMILES O[C@]12C[C@@H]3N([C@H]1Nc1ccccc21)C(=O)[C@H](Cc1ccccc1)NC3=O
Show InChI InChI=1S/C20H19N3O3/c24-17-16-11-20(26)13-8-4-5-9-14(13)22-19(20)23(16)18(25)15(21-17)10-12-6-2-1-3-7-12/h1-9,15-16,19,22,26H,10-11H2,(H,21,24)/t15-,16-,19+,20-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonistic activity against Tachykinin receptor 1

Bioorg Med Chem Lett 5: 377-380 (1995)


Article DOI: 10.1016/0960-894X(95)00039-V
BindingDB Entry DOI: 10.7270/Q29023R8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50286415
PNG
((3S,5aS,10bR,11aS)-3-Benzyl-10b-hydroxy-2,3,6,10b,...)
Show SMILES O[C@@]12C[C@@H]3N([C@@H]1Nc1ccccc21)C(=O)[C@H](Cc1ccccc1)NC3=O
Show InChI InChI=1S/C20H19N3O3/c24-17-16-11-20(26)13-8-4-5-9-14(13)22-19(20)23(16)18(25)15(21-17)10-12-6-2-1-3-7-12/h1-9,15-16,19,22,26H,10-11H2,(H,21,24)/t15-,16-,19-,20+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonistic activity against Tachykinin receptor 1

Bioorg Med Chem Lett 5: 377-380 (1995)


Article DOI: 10.1016/0960-894X(95)00039-V
BindingDB Entry DOI: 10.7270/Q29023R8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50286414
PNG
((3S,5aS,10bS,11aS)-3-Benzyl-2,10b-bis-(2-hydroxy-5...)
Show SMILES Oc1ccc(cc1CN1[C@@H](Cc2ccccc2)C(=O)N2[C@@H](C[C@]3(Cc4cc(ccc4O)[N+]([O-])=O)[C@H]2Nc2ccccc32)C1=O)[N+]([O-])=O
Show InChI InChI=1S/C34H29N5O8/c40-29-12-10-23(38(44)45)15-21(29)17-34-18-28-31(42)36(19-22-16-24(39(46)47)11-13-30(22)41)27(14-20-6-2-1-3-7-20)32(43)37(28)33(34)35-26-9-5-4-8-25(26)34/h1-13,15-16,27-28,33,35,40-41H,14,17-19H2/t27-,28-,33-,34-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonistic activity against Tachykinin receptor 1

Bioorg Med Chem Lett 5: 377-380 (1995)


Article DOI: 10.1016/0960-894X(95)00039-V
BindingDB Entry DOI: 10.7270/Q29023R8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50286408
PNG
((3S,5aR,10bR,11aS)-3-Benzyl-2,10b-bis-(2-hydroxy-5...)
Show SMILES Oc1ccc(cc1CN1[C@@H](Cc2ccccc2)C(=O)N2[C@@H](C[C@@]3(Cc4cc(ccc4O)[N+]([O-])=O)[C@@H]2Nc2ccccc32)C1=O)[N+]([O-])=O
Show InChI InChI=1S/C34H29N5O8/c40-29-12-10-23(38(44)45)15-21(29)17-34-18-28-31(42)36(19-22-16-24(39(46)47)11-13-30(22)41)27(14-20-6-2-1-3-7-20)32(43)37(28)33(34)35-26-9-5-4-8-25(26)34/h1-13,15-16,27-28,33,35,40-41H,14,17-19H2/t27-,28-,33+,34+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonistic activity against Tachykinin receptor 1

Bioorg Med Chem Lett 5: 377-380 (1995)


Article DOI: 10.1016/0960-894X(95)00039-V
BindingDB Entry DOI: 10.7270/Q29023R8
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%