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Compile Data Set for Download or QSAR

Found 202 hits with Last Name = 'lemaire' and Initial = 'm'   
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))
BDBM50066165
PNG
(2-({(S)-2-[(S)-1-(Benzyl-methyl-carbamoyl)-2-napht...)
Show SMILES COC(=O)c1ccccc1NC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N(C)Cc1ccccc1
Show InChI InChI=1S/C35H36N4O5/c1-38(23-24-11-4-3-5-12-24)33(41)30(22-25-18-19-26-13-6-7-14-27(26)21-25)36-32(40)31-17-10-20-39(31)35(43)37-29-16-9-8-15-28(29)34(42)44-2/h3-9,11-16,18-19,21,30-31H,10,17,20,22-23H2,1-2H3,(H,36,40)(H,37,43)/t30-,31-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066230
PNG
((S)-1-[N-(2-Chloro-benzyl)-carbamimidoyl]-pyrrolid...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(N)=NCc1ccccc1Cl |w:33.37|
Show InChI InChI=1S/C34H36ClN5O2/c1-39(23-24-10-3-2-4-11-24)33(42)30(21-25-17-18-26-12-5-6-13-27(26)20-25)38-32(41)31-16-9-19-40(31)34(36)37-22-28-14-7-8-15-29(28)35/h2-8,10-15,17-18,20,30-31H,9,16,19,21-23H2,1H3,(H2,36,37)(H,38,41)/t30-,31-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066200
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1cccc(F)c1
Show InChI InChI=1S/C33H33FN4O3/c1-37(22-23-9-3-2-4-10-23)32(40)29(20-24-16-17-25-11-5-6-12-26(25)19-24)36-31(39)30-15-8-18-38(30)33(41)35-28-14-7-13-27(34)21-28/h2-7,9-14,16-17,19,21,29-30H,8,15,18,20,22H2,1H3,(H,35,41)(H,36,39)/t29-,30-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066170
PNG
((S)-1-(2-Chloro-benzylthiocarbamoyl)-pyrrolidine-2...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
Show InChI InChI=1S/C34H35ClN4O2S/c1-38(23-24-10-3-2-4-11-24)33(41)30(21-25-17-18-26-12-5-6-13-27(26)20-25)37-32(40)31-16-9-19-39(31)34(42)36-22-28-14-7-8-15-29(28)35/h2-8,10-15,17-18,20,30-31H,9,16,19,21-23H2,1H3,(H,36,42)(H,37,40)/t30-,31-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066179
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1C(N)=O
Show InChI InChI=1S/C34H35N5O4/c1-38(22-23-10-3-2-4-11-23)33(42)29(21-24-17-18-25-12-5-6-13-26(25)20-24)36-32(41)30-16-9-19-39(30)34(43)37-28-15-8-7-14-27(28)31(35)40/h2-8,10-15,17-18,20,29-30H,9,16,19,21-22H2,1H3,(H2,35,40)(H,36,41)(H,37,43)/t29-,30-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066198
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1
Show InChI InChI=1S/C33H34N4O3/c1-36(23-24-11-4-2-5-12-24)32(39)29(22-25-18-19-26-13-8-9-14-27(26)21-25)35-31(38)30-17-10-20-37(30)33(40)34-28-15-6-3-7-16-28/h2-9,11-16,18-19,21,29-30H,10,17,20,22-23H2,1H3,(H,34,40)(H,35,38)/t29-,30-/m0/s1
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0.880n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066193
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES COCc1ccccc1NC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N(C)Cc1ccccc1
Show InChI InChI=1S/C35H38N4O4/c1-38(23-25-11-4-3-5-12-25)34(41)31(22-26-18-19-27-13-6-7-14-28(27)21-26)36-33(40)32-17-10-20-39(32)35(42)37-30-16-9-8-15-29(30)24-43-2/h3-9,11-16,18-19,21,31-32H,10,17,20,22-24H2,1-2H3,(H,36,40)(H,37,42)/t31-,32-/m0/s1
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1n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066174
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C34H33N5O3/c1-38(23-25-8-3-2-4-9-25)33(41)30(21-26-13-16-27-10-5-6-11-28(27)20-26)37-32(40)31-12-7-19-39(31)34(42)36-29-17-14-24(22-35)15-18-29/h2-6,8-11,13-18,20,30-31H,7,12,19,21,23H2,1H3,(H,36,42)(H,37,40)/t30-,31-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066238
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1C#N
Show InChI InChI=1S/C34H33N5O3/c1-38(23-24-10-3-2-4-11-24)33(41)30(21-25-17-18-26-12-5-6-13-27(26)20-25)36-32(40)31-16-9-19-39(31)34(42)37-29-15-8-7-14-28(29)22-35/h2-8,10-15,17-18,20,30-31H,9,16,19,21,23H2,1H3,(H,36,40)(H,37,42)/t30-,31-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066197
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1CO
Show InChI InChI=1S/C34H36N4O4/c1-37(22-24-10-3-2-4-11-24)33(41)30(21-25-17-18-26-12-5-6-13-27(26)20-25)35-32(40)31-16-9-19-38(31)34(42)36-29-15-8-7-14-28(29)23-39/h2-8,10-15,17-18,20,30-31,39H,9,16,19,21-23H2,1H3,(H,35,40)(H,36,42)/t30-,31-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066211
PNG
((S)-1-(2-Chloro-benzylthiocarbamoyl)-pyrrolidine-2...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)N(C)C(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
Show InChI InChI=1S/C35H37ClN4O2S/c1-38(24-25-11-4-3-5-12-25)33(41)32(22-26-18-19-27-13-6-7-14-28(27)21-26)39(2)34(42)31-17-10-20-40(31)35(43)37-23-29-15-8-9-16-30(29)36/h3-9,11-16,18-19,21,31-32H,10,17,20,22-24H2,1-2H3,(H,37,43)/t31-,32-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50198702
PNG
((E)-3-((6-methylpyridin-2-yl)ethynyl)cyclohex-2-en...)
Show SMILES CO\N=C1/CCCC(=C1)C#Cc1cccc(C)n1 |c:7|
Show InChI InChI=1S/C15H16N2O/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-18-2/h3,5,7,11H,4,6,8H2,1-2H3/b17-15+
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1.70n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]ABP688 from human mGluR5 receptor expressed in L (tk-) cells


Bioorg Med Chem 15: 903-14 (2006)


Article DOI: 10.1016/j.bmc.2006.10.038
BindingDB Entry DOI: 10.7270/Q25D8SNC
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50198702
PNG
((E)-3-((6-methylpyridin-2-yl)ethynyl)cyclohex-2-en...)
Show SMILES CO\N=C1/CCCC(=C1)C#Cc1cccc(C)n1 |c:7|
Show InChI InChI=1S/C15H16N2O/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-18-2/h3,5,7,11H,4,6,8H2,1-2H3/b17-15+
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1.80n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]ABP688 from mGluR5 in rat brain membrane


Bioorg Med Chem 15: 903-14 (2006)


Article DOI: 10.1016/j.bmc.2006.10.038
BindingDB Entry DOI: 10.7270/Q25D8SNC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066173
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C33H33FN4O3/c1-37(22-23-8-3-2-4-9-23)32(40)29(21-24-13-14-25-10-5-6-11-26(25)20-24)36-31(39)30-12-7-19-38(30)33(41)35-28-17-15-27(34)16-18-28/h2-6,8-11,13-18,20,29-30H,7,12,19,21-22H2,1H3,(H,35,41)(H,36,39)/t29-,30-/m0/s1
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2.20n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066180
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C33H33N5O5/c1-36(22-23-9-3-2-4-10-23)32(40)29(20-24-16-17-25-11-5-6-12-26(25)19-24)35-31(39)30-15-8-18-37(30)33(41)34-27-13-7-14-28(21-27)38(42)43/h2-7,9-14,16-17,19,21,29-30H,8,15,18,20,22H2,1H3,(H,34,41)(H,35,39)/t29-,30-/m0/s1
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2.30n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066233
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)NCc1ccccc1Cl
Show InChI InChI=1S/C34H35ClN4O3/c1-38(23-24-10-3-2-4-11-24)33(41)30(21-25-17-18-26-12-5-6-13-27(26)20-25)37-32(40)31-16-9-19-39(31)34(42)36-22-28-14-7-8-15-29(28)35/h2-8,10-15,17-18,20,30-31H,9,16,19,21-23H2,1H3,(H,36,42)(H,37,40)/t30-,31-/m0/s1
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PubMed
2.30n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066245
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1O
Show InChI InChI=1S/C33H34N4O4/c1-36(22-23-10-3-2-4-11-23)32(40)28(21-24-17-18-25-12-5-6-13-26(25)20-24)34-31(39)29-15-9-19-37(29)33(41)35-27-14-7-8-16-30(27)38/h2-8,10-14,16-18,20,28-29,38H,9,15,19,21-22H2,1H3,(H,34,39)(H,35,41)/t28-,29-/m0/s1
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2.60n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066203
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1F
Show InChI InChI=1S/C33H33FN4O3/c1-37(22-23-10-3-2-4-11-23)32(40)29(21-24-17-18-25-12-5-6-13-26(25)20-24)35-31(39)30-16-9-19-38(30)33(41)36-28-15-8-7-14-27(28)34/h2-8,10-15,17-18,20,29-30H,9,16,19,21-22H2,1H3,(H,35,39)(H,36,41)/t29-,30-/m0/s1
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3.5n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50198702
PNG
((E)-3-((6-methylpyridin-2-yl)ethynyl)cyclohex-2-en...)
Show SMILES CO\N=C1/CCCC(=C1)C#Cc1cccc(C)n1 |c:7|
Show InChI InChI=1S/C15H16N2O/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-18-2/h3,5,7,11H,4,6,8H2,1-2H3/b17-15+
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3.5n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]M-MPEP from human mGluR5 receptor expressed in L (tk-) cells


Bioorg Med Chem 15: 903-14 (2006)


Article DOI: 10.1016/j.bmc.2006.10.038
BindingDB Entry DOI: 10.7270/Q25D8SNC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066190
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CNC(=O)c1ccccc1NC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N(C)Cc1ccccc1
Show InChI InChI=1S/C35H37N5O4/c1-36-32(41)28-15-8-9-16-29(28)38-35(44)40-20-10-17-31(40)33(42)37-30(34(43)39(2)23-24-11-4-3-5-12-24)22-25-18-19-26-13-6-7-14-27(26)21-25/h3-9,11-16,18-19,21,30-31H,10,17,20,22-23H2,1-2H3,(H,36,41)(H,37,42)(H,38,44)/t30-,31-/m0/s1
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3.80n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066210
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1cccc(c1)C#N
Show InChI InChI=1S/C34H33N5O3/c1-38(23-24-9-3-2-4-10-24)33(41)30(21-25-16-17-27-12-5-6-13-28(27)19-25)37-32(40)31-15-8-18-39(31)34(42)36-29-14-7-11-26(20-29)22-35/h2-7,9-14,16-17,19-20,30-31H,8,15,18,21,23H2,1H3,(H,36,42)(H,37,40)/t30-,31-/m0/s1
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4.20n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066212
PNG
((S)-1-(2-Chloro-benzylthiocarbamoyl)-pyrrolidine-2...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
Show InChI InChI=1S/C33H36ClN5O2S/c1-37-22-25(26-14-7-9-16-29(26)37)19-28(32(41)38(2)21-23-11-4-3-5-12-23)36-31(40)30-17-10-18-39(30)33(42)35-20-24-13-6-8-15-27(24)34/h3-9,11-16,22,28,30H,10,17-21H2,1-2H3,(H,35,42)(H,36,40)/t28-,30-/m0/s1
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4.70n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066236
PNG
((S)-1-(2-Chloro-benzylthiocarbamoyl)-pyrrolidine-2...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
Show InChI InChI=1S/C30H31Cl3N4O2S/c1-36(19-20-8-3-2-4-9-20)29(39)26(17-21-13-14-24(32)25(33)16-21)35-28(38)27-12-7-15-37(27)30(40)34-18-22-10-5-6-11-23(22)31/h2-6,8-11,13-14,16,26-27H,7,12,15,17-19H2,1H3,(H,34,40)(H,35,38)/t26-,27-/m0/s1
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5n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066208
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1cccc(c1)C(N)=O
Show InChI InChI=1S/C34H35N5O4/c1-38(22-23-9-3-2-4-10-23)33(42)29(20-24-16-17-25-11-5-6-12-26(25)19-24)37-32(41)30-15-8-18-39(30)34(43)36-28-14-7-13-27(21-28)31(35)40/h2-7,9-14,16-17,19,21,29-30H,8,15,18,20,22H2,1H3,(H2,35,40)(H,36,43)(H,37,41)/t29-,30-/m0/s1
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5n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066202
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(C)C(=O)c1ccccc1NC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N(C)Cc1ccccc1
Show InChI InChI=1S/C36H39N5O4/c1-39(2)34(43)29-16-9-10-17-30(29)38-36(45)41-21-11-18-32(41)33(42)37-31(35(44)40(3)24-25-12-5-4-6-13-25)23-26-19-20-27-14-7-8-15-28(27)22-26/h4-10,12-17,19-20,22,31-32H,11,18,21,23-24H2,1-3H3,(H,37,42)(H,38,45)/t31-,32-/m0/s1
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6.10n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066186
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1cccnc1
Show InChI InChI=1S/C32H33N5O3/c1-36(22-23-9-3-2-4-10-23)31(39)28(20-24-15-16-25-11-5-6-12-26(25)19-24)35-30(38)29-14-8-18-37(29)32(40)34-27-13-7-17-33-21-27/h2-7,9-13,15-17,19,21,28-29H,8,14,18,20,22H2,1H3,(H,34,40)(H,35,38)/t28-,29-/m0/s1
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6.70n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066206
PNG
((S)-1-(2-Chloro-benzylthiocarbamoyl)-pyrrolidine-2...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc(cc1)-c1ccccc1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
Show InChI InChI=1S/C36H37ClN4O2S/c1-40(25-27-11-4-2-5-12-27)35(43)32(23-26-18-20-29(21-19-26)28-13-6-3-7-14-28)39-34(42)33-17-10-22-41(33)36(44)38-24-30-15-8-9-16-31(30)37/h2-9,11-16,18-21,32-33H,10,17,22-25H2,1H3,(H,38,44)(H,39,42)/t32-,33-/m0/s1
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7.20n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50123005
PNG
(2-(3-Methoxy-phenylethynyl)-6-methyl-pyridine | 2-...)
Show SMILES COc1cccc(c1)C#Cc1cccc(C)n1
Show InChI InChI=1S/C15H13NO/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-2/h3-8,11H,1-2H3
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10n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]ABP688 from human mGluR5 receptor expressed in L (tk-) cells


Bioorg Med Chem 15: 903-14 (2006)


Article DOI: 10.1016/j.bmc.2006.10.038
BindingDB Entry DOI: 10.7270/Q25D8SNC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50123005
PNG
(2-(3-Methoxy-phenylethynyl)-6-methyl-pyridine | 2-...)
Show SMILES COc1cccc(c1)C#Cc1cccc(C)n1
Show InChI InChI=1S/C15H13NO/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-2/h3-8,11H,1-2H3
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11n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]ABP688 from mGluR5 in rat brain membrane


Bioorg Med Chem 15: 903-14 (2006)


Article DOI: 10.1016/j.bmc.2006.10.038
BindingDB Entry DOI: 10.7270/Q25D8SNC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Substance-P receptor


(Homo sapiens (Human))
BDBM50066192
PNG
((S)-1-(2-Chloro-benzylthiocarbamoyl)-pyrrolidine-2...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
Show InChI InChI=1S/C34H35ClN4O2S/c1-38(23-24-11-3-2-4-12-24)33(41)30(21-26-16-9-15-25-13-5-7-17-28(25)26)37-32(40)31-19-10-20-39(31)34(42)36-22-27-14-6-8-18-29(27)35/h2-9,11-18,30-31H,10,19-23H2,1H3,(H,36,42)(H,37,40)/t30-,31-/m0/s1
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14n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066184
PNG
((S)-1-(2-Chloro-benzylthiocarbamoyl)-pyrrolidine-2...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
Show InChI InChI=1S/C32H34ClN5O2S/c1-37(21-22-10-3-2-4-11-22)31(40)28(18-24-20-34-27-15-8-6-13-25(24)27)36-30(39)29-16-9-17-38(29)32(41)35-19-23-12-5-7-14-26(23)33/h2-8,10-15,20,28-29,34H,9,16-19,21H2,1H3,(H,35,41)(H,36,39)/t28-,29-/m0/s1
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17n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066185
PNG
((S)-1-(2-Chloro-benzylthiocarbamoyl)-pyrrolidine-2...)
Show SMILES CN(Cc1cccc2ccccc12)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
Show InChI InChI=1S/C34H35ClN4O2S/c1-38(23-27-16-9-15-25-13-5-7-17-28(25)27)33(41)30(21-24-11-3-2-4-12-24)37-32(40)31-19-10-20-39(31)34(42)36-22-26-14-6-8-18-29(26)35/h2-9,11-18,30-31H,10,19-23H2,1H3,(H,36,42)(H,37,40)/t30-,31-/m0/s1
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17n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066189
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1C(F)(F)F
Show InChI InChI=1S/C34H33F3N4O3/c1-40(22-23-10-3-2-4-11-23)32(43)29(21-24-17-18-25-12-5-6-13-26(25)20-24)38-31(42)30-16-9-19-41(30)33(44)39-28-15-8-7-14-27(28)34(35,36)37/h2-8,10-15,17-18,20,29-30H,9,16,19,21-22H2,1H3,(H,38,42)(H,39,44)/t29-,30-/m0/s1
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18n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066223
PNG
((S)-1-[N-(2-Chloro-benzyl)-carbamimidoyl]-pyrrolid...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(N)=NCc1ccccc1Cl |w:29.32|
Show InChI InChI=1S/C30H34ClN5O2/c1-35(21-23-13-6-3-7-14-23)29(38)26(19-22-11-4-2-5-12-22)34-28(37)27-17-10-18-36(27)30(32)33-20-24-15-8-9-16-25(24)31/h2-9,11-16,26-27H,10,17-21H2,1H3,(H2,32,33)(H,34,37)/t26-,27-/m0/s1
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19n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50084137
PNG
(2-Methyl-6-(phenylethynyl)pyridine | 2-Methyl-6-ph...)
Show SMILES Cc1cccc(n1)C#Cc1ccccc1
Show InChI InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3
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19n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]ABP688 from mGluR5 in rat brain membrane


Bioorg Med Chem 15: 903-14 (2006)


Article DOI: 10.1016/j.bmc.2006.10.038
BindingDB Entry DOI: 10.7270/Q25D8SNC
More data for this
Ligand-Target Pair
Vitamin K epoxide reductase complex subunit 1 (rVKORC1)


(Rattus norvegicus (Rat))
BDBM50235671
PNG
(CHEMBL4097212)
Show SMILES CCCCCCCCCCCC(c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O
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20n/an/an/an/an/an/an/an/a



Universit£ Claude Bernard Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of endothelin-converting enzyme in human umbilical vein endothelial cells


Bioorg Med Chem Lett 27: 1598-1601 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.017
BindingDB Entry DOI: 10.7270/Q2XP7764
More data for this
Ligand-Target Pair
Vitamin K epoxide reductase complex subunit 1 (rVKORC1)


(Rattus norvegicus (Rat))
BDBM50235661
PNG
(CHEMBL4088796)
Show SMILES CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\Cc1c(O)c2ccccc2oc1=O
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20n/an/an/an/an/an/an/an/a



Universit£ Claude Bernard Lyon 1

Curated by ChEMBL


Assay Description
In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 27: 1598-1601 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.017
BindingDB Entry DOI: 10.7270/Q2XP7764
More data for this
Ligand-Target Pair
Vitamin K epoxide reductase complex subunit 1 (rVKORC1)


(Rattus norvegicus (Rat))
BDBM50235667
PNG
(CHEMBL4080688)
Show SMILES CCCCCCCCCCCC(c1ccc(F)cc1)c1c(O)c2ccccc2oc1=O
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20n/an/an/an/an/an/an/an/a



Universit£ Claude Bernard Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of endothelin-converting enzyme in human umbilical vein endothelial cells


Bioorg Med Chem Lett 27: 1598-1601 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.017
BindingDB Entry DOI: 10.7270/Q2XP7764
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50084137
PNG
(2-Methyl-6-(phenylethynyl)pyridine | 2-Methyl-6-ph...)
Show SMILES Cc1cccc(n1)C#Cc1ccccc1
Show InChI InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3
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20n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]ABP688 from human mGluR5 receptor expressed in L (tk-) cells


Bioorg Med Chem 15: 903-14 (2006)


Article DOI: 10.1016/j.bmc.2006.10.038
BindingDB Entry DOI: 10.7270/Q25D8SNC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066176
PNG
((S)-1-(2,6-Dichloro-benzylthiocarbamoyl)-pyrrolidi...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=S)NCc1c(Cl)cccc1Cl
Show InChI InChI=1S/C30H32Cl2N4O2S/c1-35(20-22-12-6-3-7-13-22)29(38)26(18-21-10-4-2-5-11-21)34-28(37)27-16-9-17-36(27)30(39)33-19-23-24(31)14-8-15-25(23)32/h2-8,10-15,26-27H,9,16-20H2,1H3,(H,33,39)(H,34,37)/t26-,27-/m0/s1
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26n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066234
PNG
((S)-1-(2-Trifluoromethyl-benzylthiocarbamoyl)-pyrr...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1C(F)(F)F
Show InChI InChI=1S/C31H33F3N4O2S/c1-37(21-23-13-6-3-7-14-23)29(40)26(19-22-11-4-2-5-12-22)36-28(39)27-17-10-18-38(27)30(41)35-20-24-15-8-9-16-25(24)31(32,33)34/h2-9,11-16,26-27H,10,17-21H2,1H3,(H,35,41)(H,36,39)/t26-,27-/m0/s1
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27n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066216
PNG
((S)-1-(2-Chloro-benzylthiocarbamoyl)-pyrrolidine-2...)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
Show InChI InChI=1S/C32H31ClF6N4O2S/c1-42(19-21-14-23(31(34,35)36)17-24(15-21)32(37,38)39)29(45)26(16-20-8-3-2-4-9-20)41-28(44)27-12-7-13-43(27)30(46)40-18-22-10-5-6-11-25(22)33/h2-6,8-11,14-15,17,26-27H,7,12-13,16,18-19H2,1H3,(H,40,46)(H,41,44)/t26-,27-/m0/s1
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27n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066182
PNG
((S)-1-(2-Chloro-benzylthiocarbamoyl)-pyrrolidine-2...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C36H37ClN4O2S/c1-40(25-26-14-5-2-6-15-26)35(43)33(32(27-16-7-3-8-17-27)28-18-9-4-10-19-28)39-34(42)31-22-13-23-41(31)36(44)38-24-29-20-11-12-21-30(29)37/h2-12,14-21,31-33H,13,22-25H2,1H3,(H,38,44)(H,39,42)/t31-,33-/m0/s1
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29n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Vitamin K epoxide reductase complex subunit 1 (rVKORC1)


(Rattus norvegicus (Rat))
BDBM50235670
PNG
(CHEMBL4079988)
Show SMILES CCCCCCCCCCCC(c1ccccc1)c1c(O)c2ccccc2oc1=O
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30n/an/an/an/an/an/an/an/a



Universit£ Claude Bernard Lyon 1

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1598-1601 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.017
BindingDB Entry DOI: 10.7270/Q2XP7764
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066227
PNG
((S)-1-(2-Chloro-benzylthiocarbamoyl)-pyrrolidine-2...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
Show InChI InChI=1S/C30H33ClN4O2S/c1-34(21-23-13-6-3-7-14-23)29(37)26(19-22-11-4-2-5-12-22)33-28(36)27-17-10-18-35(27)30(38)32-20-24-15-8-9-16-25(24)31/h2-9,11-16,26-27H,10,17-21H2,1H3,(H,32,38)(H,33,36)/t26-,27-/m0/s1
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30n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066204
PNG
((S)-1-(2-Bromo-benzylthiocarbamoyl)-pyrrolidine-2-...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Br
Show InChI InChI=1S/C30H33BrN4O2S/c1-34(21-23-13-6-3-7-14-23)29(37)26(19-22-11-4-2-5-12-22)33-28(36)27-17-10-18-35(27)30(38)32-20-24-15-8-9-16-25(24)31/h2-9,11-16,26-27H,10,17-21H2,1H3,(H,32,38)(H,33,36)/t26-,27-/m0/s1
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30n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066166
PNG
((S)-1-(2-Chloro-benzylthiocarbamoyl)-pyrrolidine-2...)
Show SMILES CN(Cc1ccc2ccccc2c1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
Show InChI InChI=1S/C34H35ClN4O2S/c1-38(23-25-17-18-26-12-5-6-13-27(26)20-25)33(41)30(21-24-10-3-2-4-11-24)37-32(40)31-16-9-19-39(31)34(42)36-22-28-14-7-8-15-29(28)35/h2-8,10-15,17-18,20,30-31H,9,16,19,21-23H2,1H3,(H,36,42)(H,37,40)/t30-,31-/m0/s1
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36n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066177
PNG
((S)-1-(2-Chloro-benzylthiocarbamoyl)-pyrrolidine-2...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
Show InChI InChI=1S/C31H35ClN4O2S/c1-34(22-24-14-7-4-8-15-24)29(37)28(20-23-12-5-3-6-13-23)35(2)30(38)27-18-11-19-36(27)31(39)33-21-25-16-9-10-17-26(25)32/h3-10,12-17,27-28H,11,18-22H2,1-2H3,(H,33,39)/t27-,28-/m0/s1
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38n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066167
PNG
((S)-1-(2-Chloro-benzylthiocarbamoyl)-pyrrolidine-2...)
Show SMILES CN(CCc1c[nH]c2ccccc12)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
Show InChI InChI=1S/C33H36ClN5O2S/c1-38(19-17-24-21-35-28-15-8-6-13-26(24)28)32(41)29(20-23-10-3-2-4-11-23)37-31(40)30-16-9-18-39(30)33(42)36-22-25-12-5-7-14-27(25)34/h2-8,10-15,21,29-30,35H,9,16-20,22H2,1H3,(H,36,42)(H,37,40)/t29-,30-/m0/s1
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48n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Vitamin K epoxide reductase complex subunit 1 (rVKORC1)


(Rattus norvegicus (Rat))
BDBM50235668
PNG
(CHEMBL4098946)
Show SMILES CC(C)CCCC(C)CCCC(C)CCCC(C)CCc1c(O)c2ccccc2oc1=O
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50n/an/an/an/an/an/an/an/a



Universit£ Claude Bernard Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of neutral endopeptidase in human umbilical vein endothelial cells


Bioorg Med Chem Lett 27: 1598-1601 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.017
BindingDB Entry DOI: 10.7270/Q2XP7764
More data for this
Ligand-Target Pair
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