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Compile Data Set for Download or QSAR

Found 873 hits with Last Name = 'easton' and Initial = 'a'   
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
Collagenase


(Homo sapiens (Human))
BDBM50343081
PNG
(CHEMBL1771216 | N-hydroxy-1-(2-methoxyethyl)-4-(4-...)
Show SMILES COCCN1CCC(CC1)(C(=O)NO)S(=O)(=O)c1ccc(OCCCn2nnc(n2)-c2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C26H31F3N6O7S/c1-40-18-16-34-14-11-25(12-15-34,24(36)32-37)43(38,39)22-9-7-20(8-10-22)41-17-2-13-35-31-23(30-33-35)19-3-5-21(6-4-19)42-26(27,28)29/h3-10,37H,2,11-18H2,1H3,(H,32,36)
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0.130n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-13


Bioorg Med Chem Lett 21: 2820-2 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.099
BindingDB Entry DOI: 10.7270/Q2416XCK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Collagenase


(Homo sapiens (Human))
BDBM50343083
PNG
(CHEMBL1771218 | N-hydroxy-4-(4-(3-(5-(5-methylpyri...)
Show SMILES Cc1ccc(nc1)-c1nnnn1CCCOc1ccc(cc1)S(=O)(=O)C1(CCOCC1)C(=O)NO
Show InChI InChI=1S/C22H26N6O6S/c1-16-3-8-19(23-15-16)20-24-26-27-28(20)11-2-12-34-17-4-6-18(7-5-17)35(31,32)22(21(29)25-30)9-13-33-14-10-22/h3-8,15,30H,2,9-14H2,1H3,(H,25,29)
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0.600n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-13


Bioorg Med Chem Lett 21: 2820-2 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.099
BindingDB Entry DOI: 10.7270/Q2416XCK
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50343082
PNG
(CHEMBL1771217 | N-hydroxy-4-(4-(3-(5-(5-methylpyri...)
Show SMILES Cc1ccc(nc1)-c1nnn(CCCOc2ccc(cc2)S(=O)(=O)C2(CCOCC2)C(=O)NO)n1
Show InChI InChI=1S/C22H26N6O6S/c1-16-3-8-19(23-15-16)20-24-27-28(25-20)11-2-12-34-17-4-6-18(7-5-17)35(31,32)22(21(29)26-30)9-13-33-14-10-22/h3-8,15,30H,2,9-14H2,1H3,(H,26,29)
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0.660n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-13


Bioorg Med Chem Lett 21: 2820-2 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.099
BindingDB Entry DOI: 10.7270/Q2416XCK
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50343080
PNG
(CHEMBL1771215 | N-hydroxy-4-(4-(3-(5-(4-(trifluoro...)
Show SMILES ONC(=O)C1(CCOCC1)S(=O)(=O)c1ccc(OCCCn2nnc(n2)-c2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C23H24F3N5O7S/c24-23(25,26)38-18-4-2-16(3-5-18)20-27-30-31(28-20)12-1-13-37-17-6-8-19(9-7-17)39(34,35)22(21(32)29-33)10-14-36-15-11-22/h2-9,33H,1,10-15H2,(H,29,32)
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0.660n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-13


Bioorg Med Chem Lett 21: 2820-2 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.099
BindingDB Entry DOI: 10.7270/Q2416XCK
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM50209103
PNG
(CHEMBL3885379)
Show SMILES FC(F)(F)c1c(OC[C@H]2C[C@@H]2c2ccc(Cl)cc2)ccn2c(CC3CC3)nnc12 |r|
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1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [3H]-JNJ-40068782 from human mGlu2 receptor expressed in HEK293 cell membranes coexpressing rat glutamate transporter measured after ...


Bioorg Med Chem 25: 496-513 (2017)


Article DOI: 10.1016/j.bmc.2016.11.018
BindingDB Entry DOI: 10.7270/Q2QR504D
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50343088
PNG
(CHEMBL1771223 | N-hydroxy-4-(4-(3-(1-(4-(trifluoro...)
Show SMILES ONC(=O)C1(CCOCC1)S(=O)(=O)c1ccc(OCCCc2nnnn2-c2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C23H24F3N5O7S/c24-23(25,26)38-18-5-3-16(4-6-18)31-20(27-29-30-31)2-1-13-37-17-7-9-19(10-8-17)39(34,35)22(21(32)28-33)11-14-36-15-12-22/h3-10,33H,1-2,11-15H2,(H,28,32)
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1.20n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-13


Bioorg Med Chem Lett 21: 2820-2 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.099
BindingDB Entry DOI: 10.7270/Q2416XCK
More data for this
Ligand-Target Pair
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
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50343084
PNG
(CHEMBL1771219 | N-hydroxy-4-(4-(3-(3-(4-(trifluoro...)
Show SMILES ONC(=O)C1(CCOCC1)S(=O)(=O)c1ccc(OCCCc2nc(no2)-c2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C24H24F3N3O8S/c25-24(26,27)37-18-5-3-16(4-6-18)21-28-20(38-30-21)2-1-13-36-17-7-9-19(10-8-17)39(33,34)23(22(31)29-32)11-14-35-15-12-23/h3-10,32H,1-2,11-15H2,(H,29,31)
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1.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-13


Bioorg Med Chem Lett 21: 2820-2 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.099
BindingDB Entry DOI: 10.7270/Q2416XCK
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))
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))
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
Collagenase


(Homo sapiens (Human))
BDBM50343052
PNG
(CHEMBL1770700 | N-hydroxy-4-(4-(3-(4-methoxybenzam...)
Show SMILES COc1ccc(cc1)C(=O)NCCCOc1ccc(cc1)S(=O)(=O)C1(CCOCC1)C(=O)NO
Show InChI InChI=1S/C23H28N2O8S/c1-31-18-5-3-17(4-6-18)21(26)24-13-2-14-33-19-7-9-20(10-8-19)34(29,30)23(22(27)25-28)11-15-32-16-12-23/h3-10,28H,2,11-16H2,1H3,(H,24,26)(H,25,27)
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1.60n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-13


Bioorg Med Chem Lett 21: 2820-2 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.099
BindingDB Entry DOI: 10.7270/Q2416XCK
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50343086
PNG
(CHEMBL1771221 | N-hydroxy-4-(4-(3-(4-(4-(trifluoro...)
Show SMILES ONC(=O)C1(CCOCC1)S(=O)(=O)c1ccc(OCCCn2cnc(c2)-c2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C25H26F3N3O7S/c26-25(27,28)38-20-4-2-18(3-5-20)22-16-31(17-29-22)12-1-13-37-19-6-8-21(9-7-19)39(34,35)24(23(32)30-33)10-14-36-15-11-24/h2-9,16-17,33H,1,10-15H2,(H,30,32)
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1.70n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-13


Bioorg Med Chem Lett 21: 2820-2 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.099
BindingDB Entry DOI: 10.7270/Q2416XCK
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50343085
PNG
(1-ethyl-N-hydroxy-4-(4-(3-(3-(4-(trifluoromethoxy)...)
Show SMILES CCN1CCC(CC1)(C(=O)NO)S(=O)(=O)c1ccc(OCCCc2nc(no2)-c2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C26H29F3N4O7S/c1-2-33-15-13-25(14-16-33,24(34)31-35)41(36,37)21-11-9-19(10-12-21)38-17-3-4-22-30-23(32-40-22)18-5-7-20(8-6-18)39-26(27,28)29/h5-12,35H,2-4,13-17H2,1H3,(H,31,34)
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2n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-13


Bioorg Med Chem Lett 21: 2820-2 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.099
BindingDB Entry DOI: 10.7270/Q2416XCK
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50343083
PNG
(CHEMBL1771218 | N-hydroxy-4-(4-(3-(5-(5-methylpyri...)
Show SMILES Cc1ccc(nc1)-c1nnnn1CCCOc1ccc(cc1)S(=O)(=O)C1(CCOCC1)C(=O)NO
Show InChI InChI=1S/C22H26N6O6S/c1-16-3-8-19(23-15-16)20-24-26-27-28(20)11-2-12-34-17-4-6-18(7-5-17)35(31,32)22(21(29)25-30)9-13-33-14-10-22/h3-8,15,30H,2,9-14H2,1H3,(H,25,29)
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3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-3


Bioorg Med Chem Lett 21: 2820-2 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.099
BindingDB Entry DOI: 10.7270/Q2416XCK
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
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50343087
PNG
(CHEMBL1771222 | N-hydroxy-4-(4-(3-(5-(4-(trifluoro...)
Show SMILES ONC(=O)C1(CCOCC1)S(=O)(=O)c1ccc(OCCCn2cncc2-c2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C25H26F3N3O7S/c26-25(27,28)38-20-4-2-18(3-5-20)22-16-29-17-31(22)12-1-13-37-19-6-8-21(9-7-19)39(34,35)24(23(32)30-33)10-14-36-15-11-24/h2-9,16-17,33H,1,10-15H2,(H,30,32)
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3.70n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-13


Bioorg Med Chem Lett 21: 2820-2 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.099
BindingDB Entry DOI: 10.7270/Q2416XCK
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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4.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr54-alpha-bungarotoxin from rat alpha7 nAChR expressed in HEK293 cell membranes co-expressing human RIC3 measured after 2 hrs...


J Med Chem 59: 11171-11181 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01506
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
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
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50343081
PNG
(CHEMBL1771216 | N-hydroxy-1-(2-methoxyethyl)-4-(4-...)
Show SMILES COCCN1CCC(CC1)(C(=O)NO)S(=O)(=O)c1ccc(OCCCn2nnc(n2)-c2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C26H31F3N6O7S/c1-40-18-16-34-14-11-25(12-15-34,24(36)32-37)43(38,39)22-9-7-20(8-10-22)41-17-2-13-35-31-23(30-33-35)19-3-5-21(6-4-19)42-26(27,28)29/h3-10,37H,2,11-18H2,1H3,(H,32,36)
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8.70n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-3


Bioorg Med Chem Lett 21: 2820-2 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.099
BindingDB Entry DOI: 10.7270/Q2416XCK
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50343088
PNG
(CHEMBL1771223 | N-hydroxy-4-(4-(3-(1-(4-(trifluoro...)
Show SMILES ONC(=O)C1(CCOCC1)S(=O)(=O)c1ccc(OCCCc2nnnn2-c2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C23H24F3N5O7S/c24-23(25,26)38-18-5-3-16(4-6-18)31-20(27-29-30-31)2-1-13-37-17-7-9-19(10-8-17)39(34,35)22(21(32)28-33)11-14-36-15-12-22/h3-10,33H,1-2,11-15H2,(H,28,32)
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9.90n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-3


Bioorg Med Chem Lett 21: 2820-2 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.099
BindingDB Entry DOI: 10.7270/Q2416XCK
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
Matrix metalloproteinase-14 (MMP14)


(Homo sapiens (Human))
BDBM50343077
PNG
(CHEMBL1771212 | N-hydroxy-1-(2-methoxyethyl)-4-(4-...)
Show SMILES COCCN1CCC(CC1)(C(=O)NO)S(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C22H25F3N2O7S/c1-32-15-14-27-12-10-21(11-13-27,20(28)26-29)35(30,31)19-8-6-17(7-9-19)33-16-2-4-18(5-3-16)34-22(23,24)25/h2-9,29H,10-15H2,1H3,(H,26,28)
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14n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-14


Bioorg Med Chem Lett 21: 2820-2 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.099
BindingDB Entry DOI: 10.7270/Q2416XCK
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
Stromelysin-1


(Homo sapiens (Human))
BDBM50343080
PNG
(CHEMBL1771215 | N-hydroxy-4-(4-(3-(5-(4-(trifluoro...)
Show SMILES ONC(=O)C1(CCOCC1)S(=O)(=O)c1ccc(OCCCn2nnc(n2)-c2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C23H24F3N5O7S/c24-23(25,26)38-18-4-2-16(3-5-18)20-27-30-31(28-20)12-1-13-37-17-6-8-19(9-7-17)39(34,35)22(21(32)29-33)10-14-36-15-11-22/h2-9,33H,1,10-15H2,(H,29,32)
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28n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-3


Bioorg Med Chem Lett 21: 2820-2 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.099
BindingDB Entry DOI: 10.7270/Q2416XCK
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
Stromelysin-1


(Homo sapiens (Human))
BDBM50343084
PNG
(CHEMBL1771219 | N-hydroxy-4-(4-(3-(3-(4-(trifluoro...)
Show SMILES ONC(=O)C1(CCOCC1)S(=O)(=O)c1ccc(OCCCc2nc(no2)-c2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C24H24F3N3O8S/c25-24(26,27)37-18-5-3-16(4-6-18)21-28-20(38-30-21)2-1-13-36-17-7-9-19(10-8-17)39(33,34)23(22(31)29-32)11-14-35-15-12-23/h3-10,32H,1-2,11-15H2,(H,29,31)
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31n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-3


Bioorg Med Chem Lett 21: 2820-2 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.099
BindingDB Entry DOI: 10.7270/Q2416XCK
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
Stromelysin-1


(Homo sapiens (Human))
BDBM50343085
PNG
(1-ethyl-N-hydroxy-4-(4-(3-(3-(4-(trifluoromethoxy)...)
Show SMILES CCN1CCC(CC1)(C(=O)NO)S(=O)(=O)c1ccc(OCCCc2nc(no2)-c2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C26H29F3N4O7S/c1-2-33-15-13-25(14-16-33,24(34)31-35)41(36,37)21-11-9-19(10-12-21)38-17-3-4-22-30-23(32-40-22)18-5-7-20(8-6-18)39-26(27,28)29/h5-12,35H,2-4,13-17H2,1H3,(H,31,34)
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37n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-3


Bioorg Med Chem Lett 21: 2820-2 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.099
BindingDB Entry DOI: 10.7270/Q2416XCK
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50211195
PNG
(CHEMBL3944506)
Show SMILES COc1ccc2nc(NC3=NC[C@@]4(CN5CCC4CC5)O3)sc2c1 |r,wU:12.21,t:9,THB:20:12:15.16:19.18,(37.09,-40.85,;35.6,-40.46,;34.52,-41.55,;34.92,-43.04,;33.83,-44.12,;32.35,-43.73,;31.07,-44.57,;29.87,-43.61,;28.38,-44.01,;27.98,-45.5,;28.96,-46.69,;28.12,-47.99,;26.63,-47.59,;26.93,-49.11,;25.44,-48.42,;23.78,-49.14,;23.56,-47.64,;25.16,-46.94,;25.24,-45.16,;25.72,-46.36,;26.55,-46.05,;30.42,-42.17,;31.96,-42.24,;33.04,-41.16,)|
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38n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr54-alpha-bungarotoxin from rat alpha7 nAChR expressed in HEK293 cell membranes co-expressing human RIC3 measured after 2 hrs...


J Med Chem 59: 11171-11181 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01506
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
Stromelysin-1


(Homo sapiens (Human))
BDBM50343082
PNG
(CHEMBL1771217 | N-hydroxy-4-(4-(3-(5-(5-methylpyri...)
Show SMILES Cc1ccc(nc1)-c1nnn(CCCOc2ccc(cc2)S(=O)(=O)C2(CCOCC2)C(=O)NO)n1
Show InChI InChI=1S/C22H26N6O6S/c1-16-3-8-19(23-15-16)20-24-27-28(25-20)11-2-12-34-17-4-6-18(7-5-17)35(31,32)22(21(29)26-30)9-13-33-14-10-22/h3-8,15,30H,2,9-14H2,1H3,(H,26,29)
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44n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-3


Bioorg Med Chem Lett 21: 2820-2 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.099
BindingDB Entry DOI: 10.7270/Q2416XCK
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
Stromelysin-1


(Homo sapiens (Human))
BDBM50343086
PNG
(CHEMBL1771221 | N-hydroxy-4-(4-(3-(4-(4-(trifluoro...)
Show SMILES ONC(=O)C1(CCOCC1)S(=O)(=O)c1ccc(OCCCn2cnc(c2)-c2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C25H26F3N3O7S/c26-25(27,28)38-20-4-2-18(3-5-20)22-16-31(17-29-22)12-1-13-37-19-6-8-21(9-7-19)39(34,35)24(23(32)30-33)10-14-36-15-11-24/h2-9,16-17,33H,1,10-15H2,(H,30,32)
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59n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-3


Bioorg Med Chem Lett 21: 2820-2 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.099
BindingDB Entry DOI: 10.7270/Q2416XCK
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
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (Human))
BDBM50343088
PNG
(CHEMBL1771223 | N-hydroxy-4-(4-(3-(1-(4-(trifluoro...)
Show SMILES ONC(=O)C1(CCOCC1)S(=O)(=O)c1ccc(OCCCc2nnnn2-c2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C23H24F3N5O7S/c24-23(25,26)38-18-5-3-16(4-6-18)31-20(27-29-30-31)2-1-13-37-17-7-9-19(10-8-17)39(34,35)22(21(32)28-33)11-14-36-15-12-22/h3-10,33H,1-2,11-15H2,(H,28,32)
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72n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-8


Bioorg Med Chem Lett 21: 2820-2 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.099
BindingDB Entry DOI: 10.7270/Q2416XCK
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (Human))
BDBM50343086
PNG
(CHEMBL1771221 | N-hydroxy-4-(4-(3-(4-(4-(trifluoro...)
Show SMILES ONC(=O)C1(CCOCC1)S(=O)(=O)c1ccc(OCCCn2cnc(c2)-c2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C25H26F3N3O7S/c26-25(27,28)38-20-4-2-18(3-5-20)22-16-31(17-29-22)12-1-13-37-19-6-8-21(9-7-19)39(34,35)24(23(32)30-33)10-14-36-15-11-24/h2-9,16-17,33H,1,10-15H2,(H,30,32)
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74n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-8


Bioorg Med Chem Lett 21: 2820-2 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.099
BindingDB Entry DOI: 10.7270/Q2416XCK
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (Human))
BDBM50343081
PNG
(CHEMBL1771216 | N-hydroxy-1-(2-methoxyethyl)-4-(4-...)
Show SMILES COCCN1CCC(CC1)(C(=O)NO)S(=O)(=O)c1ccc(OCCCn2nnc(n2)-c2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C26H31F3N6O7S/c1-40-18-16-34-14-11-25(12-15-34,24(36)32-37)43(38,39)22-9-7-20(8-10-22)41-17-2-13-35-31-23(30-33-35)19-3-5-21(6-4-19)42-26(27,28)29/h3-10,37H,2,11-18H2,1H3,(H,32,36)
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80n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-8


Bioorg Med Chem Lett 21: 2820-2 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.099
BindingDB Entry DOI: 10.7270/Q2416XCK
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
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50164613
PNG
((-)-Spiro[1-azabicyclo(2.2.2)octane-3,5'-oxazolidi...)
Show SMILES O=C1NC[C@@]2(CN3CCC2CC3)O1 |wU:4.13,(17.66,3,;16.71,1.79,;17.15,.32,;15.87,-.57,;14.65,.37,;14.65,-1.17,;13.32,-1.92,;13.8,-.68,;12.7,-.03,;13.32,1.16,;12,.37,;12,-1.17,;15.17,1.82,)|
Show InChI InChI=1S/C9H14N2O2/c12-8-10-5-9(13-8)6-11-3-1-7(9)2-4-11/h7H,1-6H2,(H,10,12)/t9-/m0/s1
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92n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from rat hippocampal alpha7 nAChR measured after 2 hrs by TopCount scintillation counting method


J Med Chem 59: 11171-11181 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01506
More data for this
Ligand-Target Pair
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