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Compile Data Set for Download or QSAR

Found 481 hits with Last Name = 'westphal' and Initial = 'r'   
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
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50206243
PNG
(CHEMBL3918431)
Show SMILES C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:18.19:22.21,THB:0:15:18.19:22.21,(17.63,-8.02,;19,-7.33,;18.76,-5.81,;19.85,-4.72,;21.34,-5.11,;22.41,-4.02,;23.9,-4.41,;24.98,-3.32,;26.47,-3.71,;26.88,-5.2,;25.79,-6.3,;24.3,-5.9,;23.22,-7,;21.73,-6.6,;17.24,-5.56,;16.54,-6.93,;15.8,-8.21,;14.52,-7.62,;14.52,-5.71,;15.36,-4.63,;15.36,-6.25,;13.79,-6.93,;13,-8.11,)|
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1.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




ACS Med Chem Lett 8: 366-371 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00032
BindingDB Entry DOI: 10.7270/Q2S46V8B
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
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50235306
PNG
(CHEMBL4084621)
Show SMILES C1N=C(Nc2cc(ncn2)-n2ccnc2)O[C@]11CN2CCC1CC2 |r,wD:16.18,t:1,TLB:0:16:19.20:23.22,THB:15:16:19.20:23.22,(31.2,-13.57,;31.65,-12.09,;30.38,-11.22,;30.34,-9.66,;31.67,-8.85,;31.64,-7.31,;32.95,-6.51,;34.32,-7.25,;34.35,-8.8,;33.03,-9.6,;32.91,-4.97,;31.64,-4.11,;32.08,-2.63,;33.62,-2.59,;34.13,-4.04,;29.15,-12.15,;29.66,-13.6,;30.52,-14.71,;28.75,-15.67,;28.49,-16.79,;27.69,-15.62,;28.18,-14.23,;26.95,-13.14,;27.24,-14.35,)|
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3.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




ACS Med Chem Lett 8: 366-371 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00032
BindingDB Entry DOI: 10.7270/Q2S46V8B
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50206243
PNG
(CHEMBL3918431)
Show SMILES C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:18.19:22.21,THB:0:15:18.19:22.21,(17.63,-8.02,;19,-7.33,;18.76,-5.81,;19.85,-4.72,;21.34,-5.11,;22.41,-4.02,;23.9,-4.41,;24.98,-3.32,;26.47,-3.71,;26.88,-5.2,;25.79,-6.3,;24.3,-5.9,;23.22,-7,;21.73,-6.6,;17.24,-5.56,;16.54,-6.93,;15.8,-8.21,;14.52,-7.62,;14.52,-5.71,;15.36,-4.63,;15.36,-6.25,;13.79,-6.93,;13,-8.11,)|
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4.80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




ACS Med Chem Lett 8: 366-371 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00032
BindingDB Entry DOI: 10.7270/Q2S46V8B
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
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50235306
PNG
(CHEMBL4084621)
Show SMILES C1N=C(Nc2cc(ncn2)-n2ccnc2)O[C@]11CN2CCC1CC2 |r,wD:16.18,t:1,TLB:0:16:19.20:23.22,THB:15:16:19.20:23.22,(31.2,-13.57,;31.65,-12.09,;30.38,-11.22,;30.34,-9.66,;31.67,-8.85,;31.64,-7.31,;32.95,-6.51,;34.32,-7.25,;34.35,-8.8,;33.03,-9.6,;32.91,-4.97,;31.64,-4.11,;32.08,-2.63,;33.62,-2.59,;34.13,-4.04,;29.15,-12.15,;29.66,-13.6,;30.52,-14.71,;28.75,-15.67,;28.49,-16.79,;27.69,-15.62,;28.18,-14.23,;26.95,-13.14,;27.24,-14.35,)|
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8.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




ACS Med Chem Lett 8: 366-371 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00032
BindingDB Entry DOI: 10.7270/Q2S46V8B
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
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
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))
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))
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))
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))
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))
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
Monoacylglycerol lipase ABHD6


(Homo sapiens (Human))
BDBM50048620
PNG
(CHEMBL3319620)
Show SMILES CC1(C)CCc2cc(ccc2O1)S(=O)(=O)N(CC(O)=O)Cc1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C26H27NO6S/c1-26(2)15-14-20-16-23(12-13-24(20)33-26)34(30,31)27(18-25(28)29)17-19-8-10-22(11-9-19)32-21-6-4-3-5-7-21/h3-13,16H,14-15,17-18H2,1-2H3,(H,28,29)
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800n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of ABHD6 (unknown origin)


Bioorg Med Chem 24: 1455-68 (2016)


BindingDB Entry DOI: 10.7270/Q2RJ4MBD
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174272
PNG
(US9688669, Example 104)
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,wD:18.21,1.0,(-7.49,4.51,;-6.15,3.74,;-5.75,2.26,;-4.27,2.65,;-4.66,4.14,;-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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900n/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))
BDBM174265
PNG
(US9688669, Example 96)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1COC1 |r|
Show InChI InChI=1/C19H15FN2O3/c20-16-3-1-2-14(7-16)18-17(22-19(23)25-18)15-6-12(8-21-9-15)4-5-13-10-24-11-13/h1-3,6-9,13,17-18H,10-11H2,(H,22,23)/t17-,18-/s2
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1.67E+3n/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))
BDBM179971
PNG
(US9688669, Example 106)
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:14.15,4.6,1.0,wD:19.22,1.1,(-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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1.90E+3n/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
Receptor-type tyrosine-protein phosphatase gamma


(Homo sapiens (Human))
BDBM50355636
PNG
(CHEMBL1403981)
Show SMILES OC(=O)c1sccc1SCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C12H8Cl2O2S2/c13-8-2-1-7(5-9(8)14)6-18-10-3-4-17-11(10)12(15)16/h1-5H,6H2,(H,15,16)
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2.50E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of RPTPgamma expressed in Escherichia coli BL21 (DE3) assessed as reduction in dephosphorylation of Z'-Lyte phospho-Tyr 1 peptide preincub...


J Med Chem 54: 6548-62 (2011)


Article DOI: 10.1021/jm2003766
BindingDB Entry DOI: 10.7270/Q2862GTG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174269
PNG
(US9688669, Example 101)
Show SMILES COC1(CC(C1)C#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1)OC |r|
Show InChI InChI=1/C22H21FN2O4/c1-27-22(28-2)10-15(11-22)7-6-14-8-17(13-24-12-14)19-20(29-21(26)25-19)16-4-3-5-18(23)9-16/h3-5,8-9,12-13,15,19-20H,10-11H2,1-2H3,(H,25,26)/t19-,20-/s2
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5.00E+3n/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
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells after 1 hr by scintillation counting analysis


Bioorg Med Chem 21: 2217-28 (2013)


Article DOI: 10.1016/j.bmc.2013.02.010
BindingDB Entry DOI: 10.7270/Q2M90B1W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sn1-specific diacylglycerol lipase alpha


(Homo sapiens (Human))
BDBM50148158
PNG
(CHEMBL3764017)
Show SMILES CC1(C)CCc2cc(ccc2O1)S(=O)(=O)N(CC(O)=O)C1(CCC1)c1cccc(c1)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C29H29Cl2NO5S/c1-28(2)12-9-20-16-25(7-8-26(20)37-28)38(35,36)32(18-27(33)34)29(10-4-11-29)22-6-3-5-19(13-22)21-14-23(30)17-24(31)15-21/h3,5-8,13-17H,4,9-12,18H2,1-2H3,(H,33,34)
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n/an/a 0.600n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-M...


Bioorg Med Chem 24: 1455-68 (2016)


BindingDB Entry DOI: 10.7270/Q2RJ4MBD
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50067969
PNG
(4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-1-meth...)
Show SMILES CN1CCC(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)(CC1)c1ccccc1
Show InChI InChI=1S/C22H23F6NO/c1-29-9-7-20(8-10-29,17-5-3-2-4-6-17)15-30-14-16-11-18(21(23,24)25)13-19(12-16)22(26,27)28/h2-6,11-13H,7-10,14-15H2,1H3
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n/an/a 0.700n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human recombinant NK1 receptor expressed in human U373 cells after 1 hr by scintillation counting analysis


Bioorg Med Chem 21: 2217-28 (2013)


Article DOI: 10.1016/j.bmc.2013.02.010
BindingDB Entry DOI: 10.7270/Q2M90B1W
More data for this
Ligand-Target Pair
Sn1-specific diacylglycerol lipase alpha


(Homo sapiens (Human))
BDBM50148192
PNG
(CHEMBL3765578)
Show SMILES CC1(C)CCc2cc(ccc2O1)S(=O)(=O)N(CC(O)=O)C1(CCCC1)c1cccc(c1)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C30H31Cl2NO5S/c1-29(2)13-10-21-17-26(8-9-27(21)38-29)39(36,37)33(19-28(34)35)30(11-3-4-12-30)23-7-5-6-20(14-23)22-15-24(31)18-25(32)16-22/h5-9,14-18H,3-4,10-13,19H2,1-2H3,(H,34,35)
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n/an/a 0.900n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-M...


Bioorg Med Chem 24: 1455-68 (2016)


BindingDB Entry DOI: 10.7270/Q2RJ4MBD
More data for this
Ligand-Target Pair
Sn1-specific diacylglycerol lipase alpha


(Homo sapiens (Human))
BDBM24567
PNG
((2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-...)
Show SMILES CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O |r|
Show InChI InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAGLalpha expressed in African green monkey COS cells using sn-1-stearoyl-2-[14C]-arachidonoyl-glycerol as substrate ...


Bioorg Med Chem 24: 1455-68 (2016)


BindingDB Entry DOI: 10.7270/Q2RJ4MBD
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50034271
PNG
(4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-phen...)
Show SMILES FC(F)(F)c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C21H21F6NO/c22-20(23,24)17-10-15(11-18(12-17)21(25,26)27)13-29-14-19(6-8-28-9-7-19)16-4-2-1-3-5-16/h1-5,10-12,28H,6-9,13-14H2
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n/an/a 1n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human recombinant NK1 receptor expressed in human U373 cells after 1 hr by scintillation counting analysis


Bioorg Med Chem 21: 2217-28 (2013)


Article DOI: 10.1016/j.bmc.2013.02.010
BindingDB Entry DOI: 10.7270/Q2M90B1W
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50034271
PNG
(4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-phen...)
Show SMILES FC(F)(F)c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C21H21F6NO/c22-20(23,24)17-10-15(11-18(12-17)21(25,26)27)13-29-14-19(6-8-28-9-7-19)16-4-2-1-3-5-16/h1-5,10-12,28H,6-9,13-14H2
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n/an/a 1n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells after 1 hr by scintillation counting analysis


Bioorg Med Chem 21: 2217-28 (2013)


Article DOI: 10.1016/j.bmc.2013.02.010
BindingDB Entry DOI: 10.7270/Q2M90B1W
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50432289
PNG
(CHEMBL2347696)
Show SMILES FC(F)(F)c1cc(COCC2(CCCNCCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C23H25F6NO/c24-22(25,26)19-12-17(13-20(14-19)23(27,28)29)15-31-16-21(18-6-2-1-3-7-18)8-4-10-30-11-5-9-21/h1-3,6-7,12-14,30H,4-5,8-11,15-16H2
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n/an/a 2n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human recombinant NK1 receptor expressed in human U373 cells after 1 hr by scintillation counting analysis


Bioorg Med Chem 21: 2217-28 (2013)


Article DOI: 10.1016/j.bmc.2013.02.010
BindingDB Entry DOI: 10.7270/Q2M90B1W
More data for this
Ligand-Target Pair
Sn1-specific diacylglycerol lipase alpha


(Homo sapiens (Human))
BDBM50147615
PNG
(CHEMBL3764876)
Show SMILES OC(=O)CN(c1cccc(c1)-c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(OC(F)F)cc1
Show InChI InChI=1S/C21H15Cl2F2NO5S/c22-18-6-2-5-17(20(18)23)13-3-1-4-14(11-13)26(12-19(27)28)32(29,30)16-9-7-15(8-10-16)31-21(24)25/h1-11,21H,12H2,(H,27,28)
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n/an/a 2.40n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cells using DAG as substrate assessed as reduction in intracellula...


Bioorg Med Chem 24: 1455-68 (2016)


BindingDB Entry DOI: 10.7270/Q2RJ4MBD
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50432301
PNG
(CHEMBL2347852)
Show SMILES FC(F)(F)c1cc(COC[C@@]2(CCCNCC2)c2ccccc2)cc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C22H23F6NO/c23-21(24,25)18-11-16(12-19(13-18)22(26,27)28)14-30-15-20(7-4-9-29-10-8-20)17-5-2-1-3-6-17/h1-3,5-6,11-13,29H,4,7-10,14-15H2/t20-/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human recombinant NK1 receptor expressed in human U373 cells after 1 hr by scintillation counting analysis


Bioorg Med Chem 21: 2217-28 (2013)


Article DOI: 10.1016/j.bmc.2013.02.010
BindingDB Entry DOI: 10.7270/Q2M90B1W
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50432299
PNG
(CHEMBL2347854)
Show SMILES CN1CCC[C@@](COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C23H25F6NO/c1-30-10-5-8-21(9-11-30,18-6-3-2-4-7-18)16-31-15-17-12-19(22(24,25)26)14-20(13-17)23(27,28)29/h2-4,6-7,12-14H,5,8-11,15-16H2,1H3/t21-/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human recombinant NK1 receptor expressed in human U373 cells after 1 hr by scintillation counting analysis


Bioorg Med Chem 21: 2217-28 (2013)


Article DOI: 10.1016/j.bmc.2013.02.010
BindingDB Entry DOI: 10.7270/Q2M90B1W
More data for this
Ligand-Target Pair
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