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Compile Data Set for Download or QSAR

Found 984 hits with Last Name = 'degnan' and Initial = 'ap'   
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
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50430060
PNG
(CHEMBL2336421)
Show SMILES CCc1cc(CC(NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C36H48N8O3/c1-2-26-20-25(21-28-23-37-40-33(26)28)22-32(34(45)42-16-10-29(11-17-42)41-14-6-3-7-15-41)39-35(46)43-18-12-30(13-19-43)44-24-27-8-4-5-9-31(27)38-36(44)47/h4-5,8-9,20-21,23,29-30,32H,2-3,6-7,10-19,22,24H2,1H3,(H,37,40)(H,38,47)(H,39,46)
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0.00500n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to CGRP receptor (unknown origin)


Bioorg Med Chem Lett 23: 1870-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50273292
PNG
((R)-N-(1-(1,4'-bipiperidin-1'-yl)-3-(7-methyl-1H-i...)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12 |r|
Show InChI InChI=1S/C35H46N8O3/c1-24-19-25(20-27-22-36-39-32(24)27)21-31(33(44)41-15-9-28(10-16-41)40-13-5-2-6-14-40)38-34(45)42-17-11-29(12-18-42)43-23-26-7-3-4-8-30(26)37-35(43)46/h3-4,7-8,19-20,22,28-29,31H,2,5-6,9-18,21,23H2,1H3,(H,36,39)(H,37,46)(H,38,45)/t31-/m1/s1
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0.00730n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to CGRP receptor (unknown origin)


Bioorg Med Chem Lett 23: 1870-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50273292
PNG
((R)-N-(1-(1,4'-bipiperidin-1'-yl)-3-(7-methyl-1H-i...)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12 |r|
Show InChI InChI=1S/C35H46N8O3/c1-24-19-25(20-27-22-36-39-32(24)27)21-31(33(44)41-15-9-28(10-16-41)40-13-5-2-6-14-40)38-34(45)42-17-11-29(12-18-42)43-23-26-7-3-4-8-30(26)37-35(43)46/h3-4,7-8,19-20,22,28-29,31H,2,5-6,9-18,21,23H2,1H3,(H,36,39)(H,37,46)(H,38,45)/t31-/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research & Development

Curated by ChEMBL


Assay Description
Displacement of [I125]CGRP from human CGRP receptor in SK-N-MC cells


J Med Chem 51: 4858-61 (2008)


Article DOI: 10.1021/jm800546t
BindingDB Entry DOI: 10.7270/Q2N016BV
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50430061
PNG
(CHEMBL2336422)
Show SMILES Clc1cc(CC(NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C34H43ClN8O3/c35-28-19-23(18-25-21-36-39-31(25)28)20-30(32(44)41-14-8-26(9-15-41)40-12-4-1-5-13-40)38-33(45)42-16-10-27(11-17-42)43-22-24-6-2-3-7-29(24)37-34(43)46/h2-3,6-7,18-19,21,26-27,30H,1,4-5,8-17,20,22H2,(H,36,39)(H,37,46)(H,38,45)
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0.0110n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to CGRP receptor (unknown origin)


Bioorg Med Chem Lett 23: 1870-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50273292
PNG
((R)-N-(1-(1,4'-bipiperidin-1'-yl)-3-(7-methyl-1H-i...)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12 |r|
Show InChI InChI=1S/C35H46N8O3/c1-24-19-25(20-27-22-36-39-32(24)27)21-31(33(44)41-15-9-28(10-16-41)40-13-5-2-6-14-40)38-34(45)42-17-11-29(12-18-42)43-23-26-7-3-4-8-30(26)37-35(43)46/h3-4,7-8,19-20,22,28-29,31H,2,5-6,9-18,21,23H2,1H3,(H,36,39)(H,37,46)(H,38,45)/t31-/m1/s1
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0.0120n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to CGRP receptor (unknown origin)


Bioorg Med Chem Lett 23: 1870-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50268484
PNG
((R)-4-(8-Fluoro-2-oxo-1,2-dihydroquinazolin-3(4H)-...)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3cccc(F)c3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12 |r|
Show InChI InChI=1S/C35H45FN8O3/c1-23-18-24(19-26-21-37-40-31(23)26)20-30(33(45)42-14-8-27(9-15-42)41-12-3-2-4-13-41)38-34(46)43-16-10-28(11-17-43)44-22-25-6-5-7-29(36)32(25)39-35(44)47/h5-7,18-19,21,27-28,30H,2-4,8-17,20,22H2,1H3,(H,37,40)(H,38,46)(H,39,47)/t30-/m1/s1
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0.0128n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research & Development

Curated by ChEMBL


Assay Description
Displacement of [I125]CGRP from human CGRP receptor in SK-N-MC cells


J Med Chem 51: 4858-61 (2008)


Article DOI: 10.1021/jm800546t
BindingDB Entry DOI: 10.7270/Q2N016BV
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50268484
PNG
((R)-4-(8-Fluoro-2-oxo-1,2-dihydroquinazolin-3(4H)-...)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3cccc(F)c3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12 |r|
Show InChI InChI=1S/C35H45FN8O3/c1-23-18-24(19-26-21-37-40-31(23)26)20-30(33(45)42-14-8-27(9-15-42)41-12-3-2-4-13-41)38-34(46)43-16-10-28(11-17-43)44-22-25-6-5-7-29(36)32(25)39-35(44)47/h5-7,18-19,21,27-28,30H,2-4,8-17,20,22H2,1H3,(H,37,40)(H,38,46)(H,39,47)/t30-/m1/s1
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0.0130n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to CGRP receptor (unknown origin)


Bioorg Med Chem Lett 23: 1870-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50430062
PNG
(CHEMBL2336411)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2[nH]nnc12 |r|
Show InChI InChI=1S/C34H45N9O3/c1-23-19-24(20-29-31(23)38-39-37-29)21-30(32(44)41-15-9-26(10-16-41)40-13-5-2-6-14-40)36-33(45)42-17-11-27(12-18-42)43-22-25-7-3-4-8-28(25)35-34(43)46/h3-4,7-8,19-20,26-27,30H,2,5-6,9-18,21-22H2,1H3,(H,35,46)(H,36,45)(H,37,38,39)/t30-/m1/s1
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0.0150n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to CGRP receptor (unknown origin)


Bioorg Med Chem Lett 23: 1870-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50430066
PNG
(CHEMBL2336416)
Show SMILES Brc1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2oc(=O)[nH]c12 |r|
Show InChI InChI=1S/C34H42BrN7O5/c35-26-18-22(20-29-30(26)38-34(46)47-29)19-28(31(43)40-14-8-24(9-15-40)39-12-4-1-5-13-39)37-32(44)41-16-10-25(11-17-41)42-21-23-6-2-3-7-27(23)36-33(42)45/h2-3,6-7,18,20,24-25,28H,1,4-5,8-17,19,21H2,(H,36,45)(H,37,44)(H,38,46)/t28-/m1/s1
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0.0230n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to CGRP receptor (unknown origin)


Bioorg Med Chem Lett 23: 1870-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50430058
PNG
(CHEMBL2336418)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)c(Cl)c2cn[nH]c12 |r|
Show InChI InChI=1S/C35H45ClN8O3/c1-23-19-25(31(36)28-21-37-40-32(23)28)20-30(33(45)42-15-9-26(10-16-42)41-13-5-2-6-14-41)39-34(46)43-17-11-27(12-18-43)44-22-24-7-3-4-8-29(24)38-35(44)47/h3-4,7-8,19,21,26-27,30H,2,5-6,9-18,20,22H2,1H3,(H,37,40)(H,38,47)(H,39,46)/t30-/m1/s1
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0.0320n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to CGRP receptor (unknown origin)


Bioorg Med Chem Lett 23: 1870-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50430057
PNG
(CHEMBL2336417)
Show SMILES Clc1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2oc(=O)[nH]c12 |r|
Show InChI InChI=1S/C34H42ClN7O5/c35-26-18-22(20-29-30(26)38-34(46)47-29)19-28(31(43)40-14-8-24(9-15-40)39-12-4-1-5-13-39)37-32(44)41-16-10-25(11-17-41)42-21-23-6-2-3-7-27(23)36-33(42)45/h2-3,6-7,18,20,24-25,28H,1,4-5,8-17,19,21H2,(H,36,45)(H,37,44)(H,38,46)/t28-/m1/s1
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0.0390n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to CGRP receptor (unknown origin)


Bioorg Med Chem Lett 23: 1870-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50430059
PNG
(CHEMBL2336419)
Show SMILES CCc1cc(CC(NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2c(C)n[nH]c12
Show InChI InChI=1S/C37H50N8O3/c1-3-27-21-26(22-31-25(2)40-41-34(27)31)23-33(35(46)43-17-11-29(12-18-43)42-15-7-4-8-16-42)39-36(47)44-19-13-30(14-20-44)45-24-28-9-5-6-10-32(28)38-37(45)48/h5-6,9-10,21-22,29-30,33H,3-4,7-8,11-20,23-24H2,1-2H3,(H,38,48)(H,39,47)(H,40,41)
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0.0480n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to CGRP receptor (unknown origin)


Bioorg Med Chem Lett 23: 1870-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50430065
PNG
(CHEMBL2336415)
Show SMILES Ic1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2oc(=O)[nH]c12 |r|
Show InChI InChI=1S/C34H42IN7O5/c35-26-18-22(20-29-30(26)38-34(46)47-29)19-28(31(43)40-14-8-24(9-15-40)39-12-4-1-5-13-39)37-32(44)41-16-10-25(11-17-41)42-21-23-6-2-3-7-27(23)36-33(42)45/h2-3,6-7,18,20,24-25,28H,1,4-5,8-17,19,21H2,(H,36,45)(H,37,44)(H,38,46)/t28-/m1/s1
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0.0550n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to CGRP receptor (unknown origin)


Bioorg Med Chem Lett 23: 1870-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50430063
PNG
(CHEMBL2336412)
Show SMILES Brc1cc2[nH]c(=O)oc2cc1C[C@@H](NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)C(=O)N1CCC(CC1)N1CCCCC1 |r|
Show InChI InChI=1S/C34H42BrN7O5/c35-26-20-28-30(47-34(46)38-28)19-23(26)18-29(31(43)40-14-8-24(9-15-40)39-12-4-1-5-13-39)37-32(44)41-16-10-25(11-17-41)42-21-22-6-2-3-7-27(22)36-33(42)45/h2-3,6-7,19-20,24-25,29H,1,4-5,8-18,21H2,(H,36,45)(H,37,44)(H,38,46)/t29-/m1/s1
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0.140n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to CGRP receptor (unknown origin)


Bioorg Med Chem Lett 23: 1870-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50430067
PNG
(CHEMBL2336420)
Show SMILES CC(C)c1cc(CC(NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C37H50N8O3/c1-25(2)31-21-26(20-28-23-38-41-34(28)31)22-33(35(46)43-16-10-29(11-17-43)42-14-6-3-7-15-42)40-36(47)44-18-12-30(13-19-44)45-24-27-8-4-5-9-32(27)39-37(45)48/h4-5,8-9,20-21,23,25,29-30,33H,3,6-7,10-19,22,24H2,1-2H3,(H,38,41)(H,39,48)(H,40,47)
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0.220n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to CGRP receptor (unknown origin)


Bioorg Med Chem Lett 23: 1870-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50273291
PNG
((R)-N-(1-(1,4'-bipiperidin-1'-yl)-3-(1H-indazol-5-...)
Show SMILES O=C(N[C@H](Cc1ccc2[nH]ncc2c1)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)N1Cc2ccccc2NC1=O |r|
Show InChI InChI=1S/C34H44N8O3/c43-32(40-16-10-27(11-17-40)39-14-4-1-5-15-39)31(21-24-8-9-30-26(20-24)22-35-38-30)37-33(44)41-18-12-28(13-19-41)42-23-25-6-2-3-7-29(25)36-34(42)45/h2-3,6-9,20,22,27-28,31H,1,4-5,10-19,21,23H2,(H,35,38)(H,36,45)(H,37,44)/t31-/m1/s1
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0.230n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to CGRP receptor (unknown origin)


Bioorg Med Chem Lett 23: 1870-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50273291
PNG
((R)-N-(1-(1,4'-bipiperidin-1'-yl)-3-(1H-indazol-5-...)
Show SMILES O=C(N[C@H](Cc1ccc2[nH]ncc2c1)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)N1Cc2ccccc2NC1=O |r|
Show InChI InChI=1S/C34H44N8O3/c43-32(40-16-10-27(11-17-40)39-14-4-1-5-15-39)31(21-24-8-9-30-26(20-24)22-35-38-30)37-33(44)41-18-12-28(13-19-41)42-23-25-6-2-3-7-29(25)36-34(42)45/h2-3,6-9,20,22,27-28,31H,1,4-5,10-19,21,23H2,(H,35,38)(H,36,45)(H,37,44)/t31-/m1/s1
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0.260n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research & Development

Curated by ChEMBL


Assay Description
Displacement of [I125]CGRP from human CGRP receptor in SK-N-MC cells


J Med Chem 51: 4858-61 (2008)


Article DOI: 10.1021/jm800546t
BindingDB Entry DOI: 10.7270/Q2N016BV
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50430064
PNG
(CHEMBL2336413)
Show SMILES Clc1cc2[nH]c(=O)oc2cc1C[C@@H](NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)C(=O)N1CCC(CC1)N1CCCCC1 |r|
Show InChI InChI=1S/C34H42ClN7O5/c35-26-20-28-30(47-34(46)38-28)19-23(26)18-29(31(43)40-14-8-24(9-15-40)39-12-4-1-5-13-39)37-32(44)41-16-10-25(11-17-41)42-21-22-6-2-3-7-27(22)36-33(42)45/h2-3,6-7,19-20,24-25,29H,1,4-5,8-18,21H2,(H,36,45)(H,37,44)(H,38,46)/t29-/m1/s1
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0.280n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to CGRP receptor (unknown origin)


Bioorg Med Chem Lett 23: 1870-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50273290
PNG
((R)-N-(1-(1,4'-bipiperidin-1'-yl)-3-(benzo[b]thiop...)
Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)N1Cc2ccccc2NC1=O |r|
Show InChI InChI=1S/C35H44N6O3S/c42-33(39-18-12-27(13-19-39)38-16-6-1-7-17-38)31(22-26-24-45-32-11-5-3-9-29(26)32)37-34(43)40-20-14-28(15-21-40)41-23-25-8-2-4-10-30(25)36-35(41)44/h2-5,8-11,24,27-28,31H,1,6-7,12-23H2,(H,36,44)(H,37,43)/t31-/m1/s1
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0.550n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research & Development

Curated by ChEMBL


Assay Description
Displacement of [I125]CGRP from human CGRP receptor in SK-N-MC cells


J Med Chem 51: 4858-61 (2008)


Article DOI: 10.1021/jm800546t
BindingDB Entry DOI: 10.7270/Q2N016BV
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50169541
PNG
(CHEMBL3805542)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#Cc1ccccc1 |r|
Show InChI InChI=1S/C24H27N7O3/c1-2-3-13-34-24(32)30-11-9-29(10-12-30)18-7-4-6-17(15-18)19-16-21-27-22(20-8-5-14-33-20)28-31(21)23(25)26-19/h4-8,14-16H,2-3,9-13H2,1H3,(H2,25,26)
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1.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPgamma in mGlu5 receptor (unknown origin) incubated for 60 mins by liquid scintillation counting method


ACS Med Chem Lett 7: 289-93 (2016)


BindingDB Entry DOI: 10.7270/Q28G8NMW
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50169541
PNG
(CHEMBL3805542)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#Cc1ccccc1 |r|
Show InChI InChI=1S/C24H27N7O3/c1-2-3-13-34-24(32)30-11-9-29(10-12-30)18-7-4-6-17(15-18)19-16-21-27-22(20-8-5-14-33-20)28-31(21)23(25)26-19/h4-8,14-16H,2-3,9-13H2,1H3,(H2,25,26)
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1.60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50169542
PNG
(CHEMBL3804846)
Show SMILES Fc1ccc(F)c(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#Cc1ccccc1 |r|
Show InChI InChI=1S/C24H27N7O2/c25-24-26-20(16-22-27-23(28-31(22)24)21-5-2-12-33-21)17-3-1-4-19(15-17)29-8-6-18(7-9-29)30-10-13-32-14-11-30/h1-5,12,15-16,18H,6-11,13-14H2,(H2,25,26)
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1.60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPgamma in mGlu5 receptor (unknown origin) incubated for 60 mins by liquid scintillation counting method


ACS Med Chem Lett 7: 289-93 (2016)


BindingDB Entry DOI: 10.7270/Q28G8NMW
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50169480
PNG
(CHEMBL3805340)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cccc(c1)C#Cc1ccccc1 |r|
Show InChI InChI=1/C23H16FNO2/c24-20-11-5-10-19(15-20)22-21(25-23(26)27-22)18-9-4-8-17(14-18)13-12-16-6-2-1-3-7-16/h1-11,14-15,21-22H,(H,25,26)/t21-,22-/s2
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6.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP in mGlu5 receptor (unknown origin) incubated for 60 mins by liquid scintillation counting method


ACS Med Chem Lett 7: 289-93 (2016)


BindingDB Entry DOI: 10.7270/Q28G8NMW
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50169544
PNG
(CHEMBL3805655)
Show SMILES O=C1N[C@@H]([C@H](O1)c1ccccc1)c1cc(ccn1)C#Cc1ccccc1 |r|
Show InChI InChI=1S/C26H30N8O3/c1-18-16-31(11-13-36-18)17-24(35)33-9-7-32(8-10-33)20-5-2-4-19(14-20)21-15-23-29-25(22-6-3-12-37-22)30-34(23)26(27)28-21/h2-6,12,14-15,18H,7-11,13,16-17H2,1H3,(H2,27,28)
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10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPgamma in mGlu5 receptor (unknown origin) incubated for 60 mins by liquid scintillation counting method


ACS Med Chem Lett 7: 289-93 (2016)


BindingDB Entry DOI: 10.7270/Q28G8NMW
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50430068
PNG
(CHEMBL2336414)
Show SMILES O=C(N[C@H](Cc1cc(C#N)c2[nH]c(=O)oc2c1)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)N1Cc2ccccc2NC1=O |r|
Show InChI InChI=1S/C35H42N8O5/c36-21-25-18-23(20-30-31(25)39-35(47)48-30)19-29(32(44)41-14-8-26(9-15-41)40-12-4-1-5-13-40)38-33(45)42-16-10-27(11-17-42)43-22-24-6-2-3-7-28(24)37-34(43)46/h2-3,6-7,18,20,26-27,29H,1,4-5,8-17,19,22H2,(H,37,46)(H,38,45)(H,39,47)/t29-/m1/s1
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11n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to CGRP receptor (unknown origin)


Bioorg Med Chem Lett 23: 1870-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50169457
PNG
(CHEMBL3805652)
Show SMILES COc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cccc(c1)C#Cc1ccccc1 |r|
Show InChI InChI=1/C24H19NO3/c1-27-21-12-6-11-20(16-21)23-22(25-24(26)28-23)19-10-5-9-18(15-19)14-13-17-7-3-2-4-8-17/h2-12,15-16,22-23H,1H3,(H,25,26)/t22-,23-/s2
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13n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPgamma in mGlu5 receptor (unknown origin) incubated for 60 mins by liquid scintillation counting method


ACS Med Chem Lett 7: 289-93 (2016)


BindingDB Entry DOI: 10.7270/Q28G8NMW
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174392
PNG
(US9688669, Example 124)
Show SMILES FC1(F)CC(C1)C#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(Cl)c1Cl |r|
Show InChI InChI=1/C20H14Cl2F2N2O2/c21-15-3-1-2-14(16(15)22)18-17(26-19(27)28-18)13-6-11(9-25-10-13)4-5-12-7-20(23,24)8-12/h1-3,6,9-10,12,17-18H,7-8H2,(H,26,27)/t17-,18-/s2
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13n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174258
PNG
(US9688669, Example 89)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CCC1 |r|
Show InChI InChI=1/C20H17FN2O2/c21-17-6-2-5-15(10-17)19-18(23-20(24)25-19)16-9-14(11-22-12-16)8-7-13-3-1-4-13/h2,5-6,9-13,18-19H,1,3-4H2,(H,23,24)/t18-,19-/s2
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15n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174255
PNG
(US9688669, Example 86)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CCCC1 |r|
Show InChI InChI=1/C21H19FN2O2/c22-18-7-3-6-16(11-18)20-19(24-21(25)26-20)17-10-15(12-23-13-17)9-8-14-4-1-2-5-14/h3,6-7,10-14,19-20H,1-2,4-5H2,(H,24,25)/t19-,20-/s2
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17n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50169543
PNG
(CHEMBL3806078)
Show SMILES Fc1ccc(cc1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#Cc1cncc(F)c1 |r|
Show InChI InChI=1S/C25H30N8O2/c26-25-27-21(18-23-28-24(29-33(23)25)22-5-2-14-35-22)19-3-1-4-20(17-19)32-10-8-30(9-11-32)6-7-31-12-15-34-16-13-31/h1-5,14,17-18H,6-13,15-16H2,(H2,26,27)
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25n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPgamma in mGlu5 receptor (unknown origin) incubated for 60 mins by liquid scintillation counting method


ACS Med Chem Lett 7: 289-93 (2016)


BindingDB Entry DOI: 10.7270/Q28G8NMW
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50430069
PNG
(CHEMBL2336423)
Show SMILES Cc1cc(C[C@H](NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12 |r|
Show InChI InChI=1S/C35H46N8O3/c1-24-19-25(20-27-22-36-39-32(24)27)21-31(33(44)41-15-9-28(10-16-41)40-13-5-2-6-14-40)38-34(45)42-17-11-29(12-18-42)43-23-26-7-3-4-8-30(26)37-35(43)46/h3-4,7-8,19-20,22,28-29,31H,2,5-6,9-18,21,23H2,1H3,(H,36,39)(H,37,46)(H,38,45)/t31-/m0/s1
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27n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to CGRP receptor (unknown origin)


Bioorg Med Chem Lett 23: 1870-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174267
PNG
(US9688669, Example 98)
Show SMILES F[C@H]1C[C@H](C1)C#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1 |r,wU:13.14,3.5,1.0,wD:18.21,(-7.08,-3.45,;-5.75,-4.22,;-4.26,-3.82,;-3.86,-5.31,;-5.35,-5.71,;-2.53,-6.08,;-1.2,-6.85,;.14,-7.62,;.14,-9.16,;1.47,-9.93,;2.8,-9.16,;2.8,-7.62,;1.47,-6.85,;4.14,-6.85,;4.14,-5.31,;5.6,-4.83,;6.37,-3.5,;6.51,-6.08,;5.6,-7.33,;6,-8.81,;7.49,-9.21,;7.89,-10.7,;6.8,-11.79,;5.31,-11.39,;4.22,-12.48,;4.91,-9.9,)|
Show InChI InChI=1/C20H16F2N2O2/c21-16-3-1-2-14(9-16)19-18(24-20(25)26-19)15-6-13(10-23-11-15)5-4-12-7-17(22)8-12/h1-3,6,9-12,17-19H,7-8H2,(H,24,25)/t12-,17+,18-,19-/s2
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30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174275
PNG
(US9688669, Example 108)
Show SMILES FC1(F)CC(C1)C#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(Cl)c1 |r|
Show InChI InChI=1/C20H15ClF2N2O2/c21-16-3-1-2-14(7-16)18-17(25-19(26)27-18)15-6-12(10-24-11-15)4-5-13-8-20(22,23)9-13/h1-3,6-7,10-11,13,17-18H,8-9H2,(H,25,26)/t17-,18-/s2
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30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174391
PNG
(US9688669, Example 123)
Show SMILES Fc1ccc([C@H]2OC(=O)N[C@@H]2c2cncc(c2)C#CC2CC(F)(F)C2)c(Cl)c1 |r|
Show InChI InChI=1/C20H14ClF3N2O2/c21-16-6-14(22)3-4-15(16)18-17(26-19(27)28-18)13-5-11(9-25-10-13)1-2-12-7-20(23,24)8-12/h3-6,9-10,12,17-18H,7-8H2,(H,26,27)/t17-,18-/s2
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36n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM168300
PNG
(US9688669, Example 99)
Show SMILES F[C@H]1C[C@@H](C1)C#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1 |r,wU:13.14,1.0,wD:18.21,3.5,(-7.08,-3.45,;-5.75,-4.22,;-4.26,-3.82,;-3.86,-5.31,;-5.35,-5.71,;-2.53,-6.08,;-1.2,-6.85,;.14,-7.62,;.14,-9.16,;1.47,-9.93,;2.8,-9.16,;2.8,-7.62,;1.47,-6.85,;4.14,-6.85,;4.14,-5.31,;5.6,-4.83,;6.37,-3.5,;6.51,-6.08,;5.6,-7.33,;6,-8.81,;7.49,-9.21,;7.89,-10.7,;6.8,-11.79,;5.31,-11.39,;4.22,-12.48,;4.91,-9.9,)|
Show InChI InChI=1/C20H16F2N2O2/c21-16-3-1-2-14(9-16)19-18(24-20(25)26-19)15-6-13(10-23-11-15)5-4-12-7-17(22)8-12/h1-3,6,9-12,17-19H,7-8H2,(H,24,25)/t12-,17-,18-,19-/s2
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38n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174252
PNG
(US9688669, Example 83)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CCCCC1 |r|
Show InChI InChI=1/C22H21FN2O2/c23-19-8-4-7-17(12-19)21-20(25-22(26)27-21)18-11-16(13-24-14-18)10-9-15-5-2-1-3-6-15/h4,7-8,11-15,20-21H,1-3,5-6H2,(H,25,26)/t20-,21-/s2
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47n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174277
PNG
(US9688669, Example 110)
Show SMILES COc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CC(F)(F)C1 |r|
Show InChI InChI=1/C21H18F2N2O3/c1-27-17-4-2-3-15(8-17)19-18(25-20(26)28-19)16-7-13(11-24-12-16)5-6-14-9-21(22,23)10-14/h2-4,7-8,11-12,14,18-19H,9-10H2,1H3,(H,25,26)/t18-,19-/s2
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47n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174306
PNG
(US9688669, Example 120)
Show SMILES Fc1ccc([C@H]2OC(=O)N[C@@H]2c2cncc(c2)C#CC2CC(F)(F)C2)c(F)c1 |r|
Show InChI InChI=1/C20H14F4N2O2/c21-14-3-4-15(16(22)6-14)18-17(26-19(27)28-18)13-5-11(9-25-10-13)1-2-12-7-20(23,24)8-12/h3-6,9-10,12,17-18H,7-8H2,(H,26,27)/t17-,18-/s2
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59n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174266
PNG
(US9688669, Example 97)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CC(F)(F)C1 |r|
Show InChI InChI=1/C20H15F3N2O2/c21-16-3-1-2-14(7-16)18-17(25-19(26)27-18)15-6-12(10-24-11-15)4-5-13-8-20(22,23)9-13/h1-3,6-7,10-11,13,17-18H,8-9H2,(H,25,26)/t17-,18-/s2
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64n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174276
PNG
(US9688669, Example 109)
Show SMILES Fc1ccc(F)c(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CC(F)(F)C1 |r|
Show InChI InChI=1/C20H14F4N2O2/c21-14-3-4-16(22)15(6-14)18-17(26-19(27)28-18)13-5-11(9-25-10-13)1-2-12-7-20(23,24)8-12/h3-6,9-10,12,17-18H,7-8H2,(H,26,27)/t17-,18-/s2
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67n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174282
PNG
(US9688669, Example 115)
Show SMILES Fc1ccc(cc1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CC(F)(F)C1 |r|
Show InChI InChI=1/C20H15F3N2O2/c21-16-5-3-14(4-6-16)18-17(25-19(26)27-18)15-7-12(10-24-11-15)1-2-13-8-20(22,23)9-13/h3-7,10-11,13,17-18H,8-9H2,(H,25,26)/t17-,18-/s2
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88n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174257
PNG
(US9688669, Example 88)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CC1 |r|
Show InChI InChI=1/C19H15FN2O2/c20-16-3-1-2-14(9-16)18-17(22-19(23)24-18)15-8-13(10-21-11-15)7-6-12-4-5-12/h1-3,8-12,17-18H,4-5H2,(H,22,23)/t17-,18-/s2
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95n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174284
PNG
(US9688669, Example 117)
Show SMILES Fc1cc(F)cc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CC(F)(F)C1 |r|
Show InChI InChI=1/C20H14F4N2O2/c21-15-4-13(5-16(22)6-15)18-17(26-19(27)28-18)14-3-11(9-25-10-14)1-2-12-7-20(23,24)8-12/h3-6,9-10,12,17-18H,7-8H2,(H,26,27)/t17-,18-/s2
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108n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174331
PNG
(US9688669, Example 121)
Show SMILES FC1(F)CC(C1)C#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C20H15ClF2N2O2/c21-16-5-3-14(4-6-16)18-17(25-19(26)27-18)15-7-12(10-24-11-15)1-2-13-8-20(22,23)9-13/h3-7,10-11,13,17-18H,8-9H2,(H,25,26)/t17-,18-/s2
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200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174263
PNG
(US9688669, Example 94)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CCOC1 |r|
Show InChI InChI=1/C20H17FN2O3/c21-17-3-1-2-15(9-17)19-18(23-20(24)26-19)16-8-14(10-22-11-16)5-4-13-6-7-25-12-13/h1-3,8-11,13,18-19H,6-7,12H2,(H,23,24)/t13?,18-,19-/s2
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259n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174264
PNG
(US9688669, Example 95)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CCCO1 |r|
Show InChI InChI=1/C20H17FN2O3/c21-16-4-1-3-14(10-16)19-18(23-20(24)26-19)15-9-13(11-22-12-15)6-7-17-5-2-8-25-17/h1,3-4,9-12,17-19H,2,5,8H2,(H,23,24)/t17?,18-,19-/s2
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323n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174262
PNG
(US9688669, Example 93)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CCOCC1 |r|
Show InChI InChI=1/C21H19FN2O3/c22-18-3-1-2-16(11-18)20-19(24-21(25)27-20)17-10-15(12-23-13-17)5-4-14-6-8-26-9-7-14/h1-3,10-14,19-20H,6-9H2,(H,24,25)/t19-,20-/s2
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372n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174273
PNG
(US9688669, Example 105)
Show SMILES C[C@@]1(O)C[C@@H](C1)C#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1 |r,wU:14.15,4.6,1.1,wD:19.22,1.0,(-7.16,-3.91,;-5.68,-3.51,;-6.08,-2.02,;-5.28,-5,;-3.79,-4.6,;-4.19,-3.11,;-2.46,-5.37,;-1.12,-6.14,;.21,-6.91,;.21,-8.45,;1.54,-9.22,;2.88,-8.45,;2.88,-6.91,;1.54,-6.14,;4.21,-6.14,;4.21,-4.6,;5.68,-4.12,;6.45,-2.79,;6.58,-5.37,;5.68,-6.61,;6.07,-8.1,;7.56,-8.5,;7.96,-9.99,;6.87,-11.08,;5.38,-10.68,;4.3,-11.77,;4.99,-9.19,)|
Show InChI InChI=1/C21H19FN2O3/c1-21(26)9-14(10-21)6-5-13-7-16(12-23-11-13)18-19(27-20(25)24-18)15-3-2-4-17(22)8-15/h2-4,7-8,11-12,14,18-19,26H,9-10H2,1H3,(H,24,25)/t14-,18-,19-,21+/s2
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490n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174270
PNG
(US9688669, Example 102)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CC(=O)C1 |r|
Show InChI InChI=1/C20H15FN2O3/c21-16-3-1-2-14(9-16)19-18(23-20(25)26-19)15-6-13(10-22-11-15)5-4-12-7-17(24)8-12/h1-3,6,9-12,18-19H,7-8H2,(H,23,25)/t18-,19-/s2
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580n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174271
PNG
(US9688669, Example 103)
Show SMILES O[C@H]1C[C@H](C1)C#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1 |r,wU:13.14,3.5,1.0,wD:18.21,(-7.49,4.51,;-6.15,3.74,;-4.66,4.14,;-4.27,2.65,;-5.75,2.26,;-2.93,1.88,;-1.6,1.11,;-.26,.34,;-.26,-1.2,;1.07,-1.97,;2.4,-1.2,;2.4,.34,;1.07,1.11,;3.74,1.11,;3.74,2.65,;5.2,3.13,;5.97,4.46,;6.11,1.88,;5.2,.64,;5.6,-.85,;7.09,-1.25,;7.49,-2.73,;6.4,-3.82,;4.91,-3.42,;3.82,-4.51,;4.51,-1.94,)|
Show InChI InChI=1/C20H17FN2O3/c21-16-3-1-2-14(9-16)19-18(23-20(25)26-19)15-6-13(10-22-11-15)5-4-12-7-17(24)8-12/h1-3,6,9-12,17-19,24H,7-8H2,(H,23,25)/t12-,17+,18-,19-/s2
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710n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
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