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PubMed code 11425527

Compile data set for download or QSAR
Found 16 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))		BDBM50049319
PNG
(CHEMBL42407 | Lanepitant | N-[(R)-1-{[Acetyl-(2-me...)
Show SMILES COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(CC1)N1CCCCC1)C(C)=O
Show InChI InChI=1S/C33H45N5O3/c1-25(39)38(22-26-10-4-7-13-32(26)41-2)23-28(20-27-21-34-31-12-6-5-11-30(27)31)35-33(40)24-36-18-14-29(15-19-36)37-16-8-3-9-17-37/h4-7,10-13,21,28-29,34H,3,8-9,14-20,22-24H2,1-2H3,(H,35,40)/t28-/m1/s1
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n/an/a 0.230n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [125I]-Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line

Bioorg Med Chem Lett 11: 1643-6 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50101033
PNG
(CHEMBL43044 | N-[(R)-1-{[Acetyl-(2-methoxy-benzyl)...)
Show SMILES COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(CO)cc1)C(C)=O
Show InChI InChI=1S/C30H33N3O5/c1-21(35)33(17-23-7-3-6-10-29(23)37-2)18-25(15-24-16-31-28-9-5-4-8-27(24)28)32-30(36)20-38-26-13-11-22(19-34)12-14-26/h3-14,16,25,31,34H,15,17-20H2,1-2H3,(H,32,36)/t25-/m1/s1
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n/an/a 0.430n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [125I]-Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line

Bioorg Med Chem Lett 11: 1643-6 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50101037
PNG
(CHEMBL47070 | N-[(R)-1-{[Acetyl-(2-methoxy-benzyl)...)
Show SMILES COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(cc1)-n1ccnc1)C(C)=O
Show InChI InChI=1S/C32H33N5O4/c1-23(38)37(19-24-7-3-6-10-31(24)40-2)20-26(17-25-18-34-30-9-5-4-8-29(25)30)35-32(39)21-41-28-13-11-27(12-14-28)36-16-15-33-22-36/h3-16,18,22,26,34H,17,19-21H2,1-2H3,(H,35,39)/t26-/m1/s1
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n/an/a 0.480n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [125I]-Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line

Bioorg Med Chem Lett 11: 1643-6 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50101030
PNG
(CHEMBL296013 | N-[(R)-1-{[Acetyl-(2-chloro-benzyl)...)
Show SMILES CC(=O)N(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(cc1)-n1ccnc1)Cc1ccccc1Cl
Show InChI InChI=1S/C31H30ClN5O3/c1-22(38)37(18-23-6-2-4-8-29(23)32)19-25(16-24-17-34-30-9-5-3-7-28(24)30)35-31(39)20-40-27-12-10-26(11-13-27)36-15-14-33-21-36/h2-15,17,21,25,34H,16,18-20H2,1H3,(H,35,39)/t25-/m1/s1
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n/an/a 0.650n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [125I]-Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line

Bioorg Med Chem Lett 11: 1643-6 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50101029
PNG
(1N-{2-(1H-3-indolyl)-1-[2-methoxybenzyl(methyl)car...)
Show SMILES COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(CO)cc1)C(C)=O
Show InChI InChI=1S/C30H33N3O5/c1-21(35)33(17-23-7-3-6-10-29(23)37-2)18-25(15-24-16-31-28-9-5-4-8-27(24)28)32-30(36)20-38-26-13-11-22(19-34)12-14-26/h3-14,16,25,31,34H,15,17-20H2,1-2H3,(H,32,36)
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n/an/a 0.820n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [125I]-Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line

Bioorg Med Chem Lett 11: 1643-6 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50101031
PNG
(1N-{2-(1H-3-indolyl)-1-[2-methoxybenzyl(methyl)car...)
Show SMILES COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(cc1)-c1csnn1)C(C)=O
Show InChI InChI=1S/C31H31N5O4S/c1-21(37)36(17-23-7-3-6-10-30(23)39-2)18-25(15-24-16-32-28-9-5-4-8-27(24)28)33-31(38)19-40-26-13-11-22(12-14-26)29-20-41-35-34-29/h3-14,16,20,25,32H,15,17-19H2,1-2H3,(H,33,38)/t25-/m1/s1
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n/an/a 0.980n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [125I]-Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line

Bioorg Med Chem Lett 11: 1643-6 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50101042
PNG
(1N-{2-(1H-3-indolyl)-1-[2-methoxybenzyl(methyl)car...)
Show SMILES COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(O)cc1)C(C)=O
Show InChI InChI=1S/C29H31N3O5/c1-20(33)32(17-21-7-3-6-10-28(21)36-2)18-23(15-22-16-30-27-9-5-4-8-26(22)27)31-29(35)19-37-25-13-11-24(34)12-14-25/h3-14,16,23,30,34H,15,17-19H2,1-2H3,(H,31,35)
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n/an/a 3.20n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [125I]-Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line

Bioorg Med Chem Lett 11: 1643-6 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50101034
PNG
(1N-{2-(1H-3-indolyl)-1-[2-methoxybenzyl(methyl)car...)
Show SMILES COc1ccc(cc1)C(=O)CCC(=O)NC(CN(Cc1ccccc1OC)C(C)=O)Cc1c[nH]c2ccccc12
Show InChI InChI=1S/C32H35N3O5/c1-22(36)35(20-24-8-4-7-11-31(24)40-3)21-26(18-25-19-33-29-10-6-5-9-28(25)29)34-32(38)17-16-30(37)23-12-14-27(39-2)15-13-23/h4-15,19,26,33H,16-18,20-21H2,1-3H3,(H,34,38)
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n/an/a 3.30n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [125I]-Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line

Bioorg Med Chem Lett 11: 1643-6 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50101032
PNG
(1N-{2-(1H-3-indolyl)-1-[2-methoxybenzyl(methyl)car...)
Show SMILES COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(cc1)C(C)=O)C(C)=O
Show InChI InChI=1S/C31H33N3O5/c1-21(35)23-12-14-27(15-13-23)39-20-31(37)33-26(16-25-17-32-29-10-6-5-9-28(25)29)19-34(22(2)36)18-24-8-4-7-11-30(24)38-3/h4-15,17,26,32H,16,18-20H2,1-3H3,(H,33,37)
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n/an/a 3.5n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [125I]-Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line

Bioorg Med Chem Lett 11: 1643-6 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50101035
PNG
(1N-{2-(1H-3-indolyl)-1-[2-methoxybenzyl(methyl)car...)
Show SMILES COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)c1ccc(F)cc1)C(C)=O
Show InChI InChI=1S/C31H32FN3O4/c1-21(36)35(19-23-7-3-6-10-30(23)39-2)20-26(17-24-18-33-28-9-5-4-8-27(24)28)34-31(38)16-15-29(37)22-11-13-25(32)14-12-22/h3-14,18,26,33H,15-17,19-20H2,1-2H3,(H,34,38)
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n/an/a 6n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [125I]-Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line

Bioorg Med Chem Lett 11: 1643-6 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50101040
PNG
(1N-{2-(1H-3-indolyl)-1-[2-methoxybenzyl(methyl)car...)
Show SMILES COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)Cc1ccc2OCCOc2c1)C(C)=O
Show InChI InChI=1S/C31H33N3O5/c1-21(35)34(19-23-7-3-6-10-28(23)37-2)20-25(17-24-18-32-27-9-5-4-8-26(24)27)33-31(36)16-22-11-12-29-30(15-22)39-14-13-38-29/h3-12,15,18,25,32H,13-14,16-17,19-20H2,1-2H3,(H,33,36)
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n/an/a 8.30n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [125I]-Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line

Bioorg Med Chem Lett 11: 1643-6 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50101038
PNG
(1N-{2-(1H-3-indolyl)-1-[2-methoxybenzyl(methyl)car...)
Show SMILES COc1ccc(CC(=O)NC(CN(Cc2ccccc2OC)C(C)=O)Cc2c[nH]c3ccccc23)cc1
Show InChI InChI=1S/C30H33N3O4/c1-21(34)33(19-23-8-4-7-11-29(23)37-3)20-25(17-24-18-31-28-10-6-5-9-27(24)28)32-30(35)16-22-12-14-26(36-2)15-13-22/h4-15,18,25,31H,16-17,19-20H2,1-3H3,(H,32,35)
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n/an/a 9.70n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [125I]-Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line

Bioorg Med Chem Lett 11: 1643-6 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50101041
PNG
(1N-{2-(1H-3-indolyl)-1-[2-methoxybenzyl(methyl)car...)
Show SMILES COc1ccc(OCC(=O)NC(CN(Cc2ccccc2OC)C(C)=O)Cc2c[nH]c3ccccc23)cc1
Show InChI InChI=1S/C30H33N3O5/c1-21(34)33(18-22-8-4-7-11-29(22)37-3)19-24(16-23-17-31-28-10-6-5-9-27(23)28)32-30(35)20-38-26-14-12-25(36-2)13-15-26/h4-15,17,24,31H,16,18-20H2,1-3H3,(H,32,35)
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n/an/a 10n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [125I]-Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line

Bioorg Med Chem Lett 11: 1643-6 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50101036
PNG
(1N-{2-(1H-3-indolyl)-1-[2-methoxybenzyl(methyl)car...)
Show SMILES COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CSc1ccccn1)C(C)=O
Show InChI InChI=1S/C28H30N4O3S/c1-20(33)32(17-21-9-3-6-12-26(21)35-2)18-23(15-22-16-30-25-11-5-4-10-24(22)25)31-27(34)19-36-28-13-7-8-14-29-28/h3-14,16,23,30H,15,17-19H2,1-2H3,(H,31,34)
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n/an/a 11n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [125I]-Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line

Bioorg Med Chem Lett 11: 1643-6 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50101039
PNG
(1N-{2-(1H-3-indolyl)-1-[2-methoxybenzyl(methyl)car...)
Show SMILES COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)COc1ccccc1OC)C(C)=O
Show InChI InChI=1S/C30H33N3O5/c1-21(34)33(18-22-10-4-7-13-27(22)36-2)19-24(16-23-17-31-26-12-6-5-11-25(23)26)32-30(35)20-38-29-15-9-8-14-28(29)37-3/h4-15,17,24,31H,16,18-20H2,1-3H3,(H,32,35)
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n/an/a 24n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [125I]-Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line

Bioorg Med Chem Lett 11: 1643-6 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50101028
PNG
(CHEMBL295107 | N-[(R)-1-{[Acetyl-(2-methoxy-benzyl...)
Show SMILES COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)c1ccccc1)C(C)=O
Show InChI InChI=1S/C31H33N3O4/c1-22(35)34(20-24-12-6-9-15-30(24)38-2)21-26(18-25-19-32-28-14-8-7-13-27(25)28)33-31(37)17-16-29(36)23-10-4-3-5-11-23/h3-15,19,26,32H,16-18,20-21H2,1-2H3,(H,33,37)/t26-/m1/s1
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n/an/a 34n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [125I]-Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line

Bioorg Med Chem Lett 11: 1643-6 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6X13
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%