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Compile Data Set for Download or QSAR

Found 1147 hits with Last Name = 'tu' and Initial = 'w'   
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
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50230549
PNG
(CHEMBL366617)
Show SMILES [H][C@]12CCCC[C@@]1([H])c1cc(Cl)cc(C(=O)N[C@]3([H])CN4CCC3CC4)c1O2 |wU:17.18,1.0,6.7,THB:16:17:22.21:24.25,(11.06,-6.05,;10.27,-4.72,;11.81,-4.53,;12.41,-3.11,;11.49,-1.89,;9.95,-2.08,;9.36,-3.48,;8.59,-2.15,;7.89,-3.99,;6.56,-3.2,;5.23,-3.99,;3.88,-3.23,;5.23,-5.53,;6.58,-6.3,;6.56,-7.82,;5.23,-8.59,;7.89,-8.62,;7.91,-10.15,;9.22,-9.36,;9.24,-10.9,;9.25,-12.44,;8.1,-12.44,;8.1,-10.9,;6.59,-10.9,;6.58,-12.47,;7.92,-13.21,;7.91,-5.53,;9.39,-5.98,)|
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0.170n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL




J Med Chem 35: 903-11 (1992)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50181745
PNG
(3-[(2-methyl-4-thiazolyl)ethynyl]benzonitrile | CH...)
Show SMILES Cc1nc(cs1)C#Cc1cccc(c1)C#N
Show InChI InChI=1S/C13H8N2S/c1-10-15-13(9-16-10)6-5-11-3-2-4-12(7-11)8-14/h2-4,7,9H,1H3
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0.25n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGluR5 in rat brain membranes


J Med Chem 49: 1080-100 (2006)


Article DOI: 10.1021/jm050570f
BindingDB Entry DOI: 10.7270/Q27S7NC5
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50230540
PNG
(CHEMBL173873)
Show SMILES [H][C@]12CCC[C@]([H])(C1)c1cc(Cl)cc(C(=O)N[C@]3([H])CN4CCC3CC4)c1O2 |wU:17.18,5.5,1.0,(7.89,-6.25,;7.49,-4.76,;8.97,-4.36,;9.49,-2.83,;8.41,-1.73,;6.93,-2.14,;6.53,-.65,;7.97,-3.29,;5.43,-2.47,;4.41,-1.31,;2.9,-1.64,;1.87,-.49,;2.41,-3.08,;3.43,-4.24,;2.94,-5.7,;3.97,-6.85,;1.43,-6,;-.11,-5.93,;-.11,-7.47,;-1.03,-7.16,;-2.56,-7,;-2.4,-5.86,;-.88,-6.04,;-.71,-4.52,;-2.25,-4.34,;-3.16,-5.58,;4.95,-3.94,;5.97,-5.08,)|
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0.300n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL




J Med Chem 35: 903-11 (1992)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50181745
PNG
(3-[(2-methyl-4-thiazolyl)ethynyl]benzonitrile | CH...)
Show SMILES Cc1nc(cs1)C#Cc1cccc(c1)C#N
Show InChI InChI=1S/C13H8N2S/c1-10-15-13(9-16-10)6-5-11-3-2-4-12(7-11)8-14/h2-4,7,9H,1H3
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0.370n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from cloned human mGluR5 transfected in HEK293-T cells


J Med Chem 49: 1080-100 (2006)


Article DOI: 10.1021/jm050570f
BindingDB Entry DOI: 10.7270/Q27S7NC5
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50230550
PNG
(CHEMBL174020)
Show SMILES [H][C@@]12CCC[C@@]([H])(C1)c1cc(Cl)cc(C(=O)N[C@]3([H])CN4CCC3CC4)c1O2 |wU:17.18,wD:5.5,1.0,(7.89,-6.13,;7.49,-4.65,;8.97,-4.24,;9.49,-2.71,;8.41,-1.62,;6.93,-2.03,;6.53,-.54,;7.97,-3.18,;5.43,-2.35,;4.41,-1.2,;2.9,-1.52,;1.87,-.37,;2.41,-2.97,;3.43,-4.13,;2.94,-5.58,;3.97,-6.74,;1.43,-5.88,;-.11,-5.81,;-.11,-7.35,;-1.03,-7.05,;-2.56,-6.88,;-2.4,-5.74,;-.88,-5.93,;-.71,-4.41,;-2.25,-4.23,;-3.16,-5.46,;4.95,-3.82,;5.97,-4.96,)|
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0.690n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL




J Med Chem 35: 903-11 (1992)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50181753
PNG
(3-[(2-methyl-4-thiazolyl)ethynyl]-5-vinylpyridine ...)
Show SMILES Cc1nc(cs1)C#Cc1cncc(C=C)c1
Show InChI InChI=1S/C13H10N2S/c1-3-11-6-12(8-14-7-11)4-5-13-9-16-10(2)15-13/h3,6-9H,1H2,2H3
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0.710n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGluR5 in rat brain membranes


J Med Chem 49: 1080-100 (2006)


Article DOI: 10.1021/jm050570f
BindingDB Entry DOI: 10.7270/Q27S7NC5
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50230548
PNG
(CHEMBL171393)
Show SMILES Clc1cc2C3CCCCC3Oc2c(c1)C(=O)NC1CN2CCC1CC2 |(.29,-2.43,;1.62,-3.2,;1.62,-4.74,;2.96,-5.51,;3.27,-7.02,;2.36,-8.24,;2.96,-9.66,;4.49,-9.85,;5.42,-8.61,;4.8,-7.19,;5.44,-5.79,;4.3,-4.74,;4.29,-3.2,;2.95,-2.43,;5.62,-2.43,;5.61,-.89,;6.96,-3.18,;8.29,-2.41,;9.62,-3.18,;10.95,-2.41,;10.36,-1.43,;9.03,-2.22,;8.28,-.89,;9.62,-.1,;10.95,-.87,)|
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0.740n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL




J Med Chem 35: 903-11 (1992)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50181753
PNG
(3-[(2-methyl-4-thiazolyl)ethynyl]-5-vinylpyridine ...)
Show SMILES Cc1nc(cs1)C#Cc1cncc(C=C)c1
Show InChI InChI=1S/C13H10N2S/c1-3-11-6-12(8-14-7-11)4-5-13-9-16-10(2)15-13/h3,6-9H,1H2,2H3
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1.00n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from cloned human mGluR5 transfected in HEK293-T cells


J Med Chem 49: 1080-100 (2006)


Article DOI: 10.1021/jm050570f
BindingDB Entry DOI: 10.7270/Q27S7NC5
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50230547
PNG
(CHEMBL171518)
Show SMILES Clc1cc2C3CCCC(C3)Oc2c(c1)C(=O)NC1CN2CCC1CC2 |(.29,-2.43,;1.62,-3.2,;1.62,-4.74,;2.96,-5.51,;2.95,-7.05,;2.92,-8.59,;4.27,-9.36,;5.61,-8.59,;5.61,-7.05,;4.28,-7.82,;5.62,-5.51,;4.29,-4.74,;4.29,-3.2,;2.95,-2.43,;5.62,-2.43,;5.61,-.89,;6.96,-3.18,;8.29,-2.41,;9.62,-3.18,;10.95,-2.41,;10.95,-.87,;9.62,-.1,;8.28,-.89,;9.04,-2.22,;10.37,-1.43,)|
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1.10n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL




J Med Chem 35: 903-11 (1992)

More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50000492
PNG
((zacopride)4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2 |(27.19,-33.96,;28.52,-34.73,;28.53,-36.27,;27.2,-37.04,;27.2,-38.58,;25.86,-39.35,;28.53,-39.36,;28.53,-40.89,;29.87,-38.58,;29.86,-37.03,;31.19,-36.26,;31.19,-34.72,;32.53,-37.02,;33.86,-36.25,;35.2,-37.02,;36.52,-36.25,;36.52,-34.71,;35.19,-33.94,;33.85,-34.71,;34.61,-36.04,;35.74,-34.91,)|
Show InChI InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)
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1.5n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL




J Med Chem 35: 903-11 (1992)

More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50000483
PNG
((BRL 43694)1-Methyl-1H-indazole-3-carboxylic acid ...)
Show SMILES CN1C2CCCC1CC(C2)NC(=O)c1nn(C)c2ccccc12 |THB:10:8:1:3.5.4|
Show InChI InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)
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1.70n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL




J Med Chem 35: 903-11 (1992)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50230545
PNG
(CHEMBL171208)
Show SMILES [H][C@]12CCC[C@]([H])(C1)c1cc(Cl)cc(C(=O)N[C@@]3([H])CN4CCC3CC4)c1O2 |wU:5.5,1.0,wD:17.18,(7.89,-6.13,;7.49,-4.65,;8.97,-4.24,;9.49,-2.71,;8.41,-1.62,;6.93,-2.03,;6.53,-.54,;7.97,-3.18,;5.43,-2.35,;4.41,-1.2,;2.9,-1.52,;1.87,-.37,;2.41,-2.97,;3.43,-4.13,;2.94,-5.58,;3.97,-6.74,;1.43,-5.88,;-.11,-5.81,;-.11,-7.35,;-1.03,-7.05,;-2.56,-6.88,;-2.4,-5.74,;-.88,-5.93,;-.71,-4.41,;-2.25,-4.23,;-3.16,-5.46,;4.95,-3.82,;5.97,-4.96,)|
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2n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL




J Med Chem 35: 903-11 (1992)

More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50230555
PNG
(CHEMBL355512)
Show SMILES [H][C@]12CCCC[C@@]1([H])c1cc(Cl)cc(C(=O)N[C@@]3([H])CN4CCC3CC4)c1O2 |wU:6.7,1.0,wD:17.18,(7.76,-5.43,;7.44,-3.92,;8.95,-4.25,;9.98,-3.08,;9.49,-1.63,;7.97,-1.31,;6.95,-2.47,;6.65,-.96,;5.43,-2.47,;4.41,-1.31,;2.9,-1.64,;1.87,-.49,;2.41,-3.08,;3.43,-4.24,;2.94,-5.69,;3.97,-6.85,;1.43,-5.99,;-.11,-5.92,;-.11,-7.46,;-1.02,-7.16,;-2.55,-7,;-3.16,-5.57,;-2.25,-4.34,;-.71,-4.52,;-.88,-6.04,;-2.4,-5.85,;4.95,-3.94,;6.2,-4.84,)|
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2.10n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL




J Med Chem 35: 903-11 (1992)

More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50108392
PNG
((3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-I...)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12 |r,THB:9:7:4.3:1|
Show InChI InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+
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2.10n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL




J Med Chem 35: 903-11 (1992)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50230541
PNG
(CHEMBL173338)
Show SMILES [H][C@@]12CCCC[C@]1([H])c1cc(Cl)cc(C(=O)N[C@]3([H])CN4CCC3CC4)c1O2 |wU:17.18,wD:6.7,1.0,(7.76,-5.43,;7.44,-3.92,;8.95,-4.25,;9.98,-3.08,;9.49,-1.63,;7.97,-1.31,;6.95,-2.47,;6.65,-.96,;5.43,-2.47,;4.41,-1.31,;2.9,-1.64,;1.87,-.49,;2.41,-3.08,;3.43,-4.24,;2.94,-5.69,;3.97,-6.85,;1.43,-5.99,;-.11,-5.92,;-.11,-7.46,;-1.02,-7.16,;-2.55,-7,;-3.16,-5.57,;-2.25,-4.34,;-.71,-4.52,;-.88,-6.04,;-2.4,-5.85,;4.95,-3.94,;6.2,-4.84,)|
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2.90n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL




J Med Chem 35: 903-11 (1992)

More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50302437
PNG
(3-(3-(4-(4-(biphenylcarbonyl)piperazin-1-yl)-6-eth...)
Show SMILES CCc1cc2c(nc(NC(=O)NCCC(O)=O)nc2s1)N1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C29H30N6O4S/c1-2-22-18-23-25(31-28(32-26(23)40-22)33-29(39)30-13-12-24(36)37)34-14-16-35(17-15-34)27(38)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,18H,2,12-17H2,1H3,(H,36,37)(H2,30,31,32,33,39)
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3n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 19: 5919-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.059
BindingDB Entry DOI: 10.7270/Q2GT5N8K
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50230542
PNG
(CHEMBL170155)
Show SMILES [H][C@]12CCC[C@@]([H])(C1)c1cc(Cl)cc(C(=O)N[C@@]3([H])CN4CCC3CC4)c1O2 |wU:1.0,wD:17.18,5.5,(6.87,-3.54,;6.49,-2.07,;7.96,-1.66,;8.49,-.14,;7.41,.95,;5.92,.55,;5.52,2.04,;6.96,-.6,;4.43,.22,;3.4,1.36,;1.89,1.05,;.88,2.2,;1.42,-.4,;2.43,-1.54,;1.94,-3.01,;2.96,-4.15,;.44,-3.31,;-1.09,-3.23,;-1.11,-4.77,;-2.02,-4.47,;-3.55,-4.3,;-3.39,-3.16,;-1.88,-3.35,;-1.71,-1.82,;-3.23,-1.66,;-4.16,-2.89,;3.94,-1.24,;4.98,-2.38,)|
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3.40n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL




J Med Chem 35: 903-11 (1992)

More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50302449
PNG
((2R,5S)-1-(4-(4-(biphenylcarbonyl)piperazin-1-yl)-...)
Show SMILES CCc1cc2c(nc(nc2s1)N1[C@H](CC[C@H]1C(N)=O)C(N)=O)N1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1 |r|
Show InChI InChI=1S/C31H33N7O3S/c1-2-22-18-23-28(34-31(35-29(23)42-22)38-24(26(32)39)12-13-25(38)27(33)40)36-14-16-37(17-15-36)30(41)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,18,24-25H,2,12-17H2,1H3,(H2,32,39)(H2,33,40)/t24-,25+
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4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 19: 5919-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.059
BindingDB Entry DOI: 10.7270/Q2GT5N8K
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50302452
PNG
((2S,4S)-1-(4-(4-(biphenylcarbonyl)piperazin-1-yl)-...)
Show SMILES CCc1cc2c(nc(nc2s1)N1C[C@@H](O)C[C@H]1C(O)=O)N1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1 |r|
Show InChI InChI=1S/C30H31N5O4S/c1-2-23-17-24-26(31-30(32-27(24)40-23)35-18-22(36)16-25(35)29(38)39)33-12-14-34(15-13-33)28(37)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,17,22,25,36H,2,12-16,18H2,1H3,(H,38,39)/t22-,25-/m0/s1
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5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 19: 5919-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.059
BindingDB Entry DOI: 10.7270/Q2GT5N8K
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM85330
PNG
(CAS_68647 | NSC_68647 | ONDANSETRON | Ondansetron ...)
Show SMILES Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C
Show InChI InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3
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6.20n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL




J Med Chem 35: 903-11 (1992)

More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50302457
PNG
(3-(4-(4-(biphenylcarbonyl)piperazin-1-yl)-6-ethylt...)
Show SMILES CCc1cc2c(nc(NCCC(O)=O)nc2s1)N1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C28H29N5O3S/c1-2-22-18-23-25(30-28(31-26(23)37-22)29-13-12-24(34)35)32-14-16-33(17-15-32)27(36)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,18H,2,12-17H2,1H3,(H,34,35)(H,29,30,31)
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8n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 19: 5919-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.059
BindingDB Entry DOI: 10.7270/Q2GT5N8K
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50230544
PNG
(CHEMBL353631)
Show SMILES [H][C@@]12CCCC[C@]1([H])c1cc(Cl)cc(C(=O)N[C@@]3([H])CN4CCC3CC4)c1O2 |wD:17.18,1.0,6.7,(13.27,-12.33,;12.82,-10.86,;14.36,-11.05,;15.27,-9.81,;14.67,-8.39,;13.14,-8.22,;12.22,-9.44,;11.77,-7.97,;10.68,-9.58,;9.58,-8.51,;8.1,-8.95,;6.98,-7.9,;7.73,-10.44,;8.85,-11.52,;8.48,-13.01,;7,-13.45,;9.6,-14.08,;9.23,-15.57,;10.7,-15.13,;10.35,-16.63,;10,-18.12,;8.88,-17.84,;9.25,-16.35,;7.76,-16,;7.41,-17.51,;8.52,-18.57,;10.34,-11.09,;11.66,-11.88,)|
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8.80n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL




J Med Chem 35: 903-11 (1992)

More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50302437
PNG
(3-(3-(4-(4-(biphenylcarbonyl)piperazin-1-yl)-6-eth...)
Show SMILES CCc1cc2c(nc(NC(=O)NCCC(O)=O)nc2s1)N1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C29H30N6O4S/c1-2-22-18-23-25(31-28(32-26(23)40-22)33-29(39)30-13-12-24(36)37)34-14-16-35(17-15-34)27(38)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,18H,2,12-17H2,1H3,(H,36,37)(H2,30,31,32,33,39)
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10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant P2Y12 receptor expressed in CHO cell membrane in presence of HSA and human AGP


Bioorg Med Chem Lett 19: 5919-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.059
BindingDB Entry DOI: 10.7270/Q2GT5N8K
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50076372
PNG
(1-[(S)-2-Oxo-1-pentafluorophenylmethyl-2-(4-pyridi...)
Show SMILES Fc1c(F)c(F)c(C[C@H](NC(=O)Nc2nnc(S)s2)C(=O)N2CCN(CC2)c2ccccn2)c(F)c1F
Show InChI InChI=1S/C21H18F5N7O2S2/c22-13-10(14(23)16(25)17(26)15(13)24)9-11(28-19(35)29-20-30-31-21(36)37-20)18(34)33-7-5-32(6-8-33)12-3-1-2-4-27-12/h1-4,11H,5-9H2,(H,31,36)(H2,28,29,30,35)/t11-/m0/s1
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14n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50076341
PNG
((S)-N-Methyl-3-pentafluorophenyl-2-[3-(5-thioxo-4,...)
Show SMILES CNC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc1nnc(S)s1
Show InChI InChI=1S/C13H10F5N5O2S2/c1-19-10(24)4(20-11(25)21-12-22-23-13(26)27-12)2-3-5(14)7(16)9(18)8(17)6(3)15/h4H,2H2,1H3,(H,19,24)(H,23,26)(H2,20,21,22,25)/t4-/m0/s1
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18n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50302459
PNG
((R)-biphenyl-4-yl(4-(2-(2,3-dihydroxypropylamino)-...)
Show SMILES CCc1cc2c(nc(NC[C@@H](O)CO)nc2s1)N1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1 |r|
Show InChI InChI=1S/C28H31N5O3S/c1-2-23-16-24-25(30-28(31-26(24)37-23)29-17-22(35)18-34)32-12-14-33(15-13-32)27(36)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,16,22,34-35H,2,12-15,17-18H2,1H3,(H,29,30,31)/t22-/m1/s1
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19n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 19: 5919-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.059
BindingDB Entry DOI: 10.7270/Q2GT5N8K
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50201796
PNG
(CHEBI:5677 | HERNANDEZINE | Hernandezine)
Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@]5([H])N(C)CCc6c(OC)c(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)ccc4OC)cc3 |r|
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20n/an/an/an/an/an/an/an/a



Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Binding affinity to Vanadate-sensitive ABCB1 (unknown origin)


J Nat Prod 79: 2135-42 (2016)


Article DOI: 10.1021/acs.jnatprod.6b00597
BindingDB Entry DOI: 10.7270/Q29G5PSQ
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50302449
PNG
((2R,5S)-1-(4-(4-(biphenylcarbonyl)piperazin-1-yl)-...)
Show SMILES CCc1cc2c(nc(nc2s1)N1[C@H](CC[C@H]1C(N)=O)C(N)=O)N1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1 |r|
Show InChI InChI=1S/C31H33N7O3S/c1-2-22-18-23-28(34-31(35-29(23)42-22)38-24(26(32)39)12-13-25(38)27(33)40)36-14-16-37(17-15-36)30(41)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,18,24-25H,2,12-17H2,1H3,(H2,32,39)(H2,33,40)/t24-,25+
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21n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant P2Y12 receptor expressed in CHO cell membrane in presence of HSA and human AGP


Bioorg Med Chem Lett 19: 5919-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.059
BindingDB Entry DOI: 10.7270/Q2GT5N8K
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM82561
PNG
(CAS_40796-97-2 | TROPANYL 3,5-DICHLOROBENZOATE | T...)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3/t12-,13+,14+
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21n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL




J Med Chem 35: 903-11 (1992)

More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50302451
PNG
(CHEMBL568566 | biphenyl-4-yl(4-(6-ethyl-2-(3-hydro...)
Show SMILES CCc1cc2c(nc(nc2s1)N1CC(O)C1)N1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C28H29N5O2S/c1-2-23-16-24-25(29-28(30-26(24)36-23)33-17-22(34)18-33)31-12-14-32(15-13-31)27(35)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,16,22,34H,2,12-15,17-18H2,1H3
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27n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 19: 5919-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.059
BindingDB Entry DOI: 10.7270/Q2GT5N8K
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50302434
PNG
(CHEMBL585852 | biphenyl-4-yl(4-(6-ethylthieno[2,3-...)
Show SMILES CCc1cc2c(ncnc2s1)N1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C25H24N4OS/c1-2-21-16-22-23(26-17-27-24(22)31-21)28-12-14-29(15-13-28)25(30)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,16-17H,2,12-15H2,1H3
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29n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 19: 5919-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.059
BindingDB Entry DOI: 10.7270/Q2GT5N8K
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50230546
PNG
(CHEMBL171583)
Show SMILES Clc1cc2C3CCCCC3Oc2c(c1)C(=O)NCCc1c[nH]cn1
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30n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL




J Med Chem 35: 903-11 (1992)

More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50302452
PNG
((2S,4S)-1-(4-(4-(biphenylcarbonyl)piperazin-1-yl)-...)
Show SMILES CCc1cc2c(nc(nc2s1)N1C[C@@H](O)C[C@H]1C(O)=O)N1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1 |r|
Show InChI InChI=1S/C30H31N5O4S/c1-2-23-17-24-26(31-30(32-27(24)40-23)35-18-22(36)16-25(35)29(38)39)33-12-14-34(15-13-33)28(37)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,17,22,25,36H,2,12-16,18H2,1H3,(H,38,39)/t22-,25-/m0/s1
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31n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant P2Y12 receptor expressed in CHO cell membrane in presence of HSA and human AGP


Bioorg Med Chem Lett 19: 5919-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.059
BindingDB Entry DOI: 10.7270/Q2GT5N8K
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50302453
PNG
(1-(4-(4-(biphenylcarbonyl)piperazin-1-yl)-6-ethylt...)
Show SMILES CCc1cc2c(nc(nc2s1)N1CCCC(C1)C(N)=O)N1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C31H34N6O2S/c1-2-25-19-26-28(33-31(34-29(26)40-25)37-14-6-9-24(20-37)27(32)38)35-15-17-36(18-16-35)30(39)23-12-10-22(11-13-23)21-7-4-3-5-8-21/h3-5,7-8,10-13,19,24H,2,6,9,14-18,20H2,1H3,(H2,32,38)
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31n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 19: 5919-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.059
BindingDB Entry DOI: 10.7270/Q2GT5N8K
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50302458
PNG
(CHEMBL585948 | biphenyl-4-yl(4-(6-ethyl-2-(3-hydro...)
Show SMILES CCc1cc2c(nc(nc2s1)N1CCC(O)C1)N1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C29H31N5O2S/c1-2-24-18-25-26(30-29(31-27(25)37-24)34-13-12-23(35)19-34)32-14-16-33(17-15-32)28(36)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h3-11,18,23,35H,2,12-17,19H2,1H3
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35n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 19: 5919-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.059
BindingDB Entry DOI: 10.7270/Q2GT5N8K
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50302446
PNG
(3-(3-(6-ethyl-4-(4-isobutyrylpiperazin-1-yl)thieno...)
Show SMILES CCc1cc2c(nc(NC(=O)NCCC(O)=O)nc2s1)N1CCN(CC1)C(=O)C(C)C
Show InChI InChI=1S/C20H28N6O4S/c1-4-13-11-14-16(25-7-9-26(10-8-25)18(29)12(2)3)22-19(23-17(14)31-13)24-20(30)21-6-5-15(27)28/h11-12H,4-10H2,1-3H3,(H,27,28)(H2,21,22,23,24,30)
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36n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 19: 5919-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.059
BindingDB Entry DOI: 10.7270/Q2GT5N8K
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50302454
PNG
(CHEMBL565618 | biphenyl-4-yl(4-(6-ethyl-2-(2-hydro...)
Show SMILES CCc1cc2c(nc(NCCO)nc2s1)N1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C27H29N5O2S/c1-2-22-18-23-24(29-27(28-12-17-33)30-25(23)35-22)31-13-15-32(16-14-31)26(34)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,18,33H,2,12-17H2,1H3,(H,28,29,30)
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37n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 19: 5919-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.059
BindingDB Entry DOI: 10.7270/Q2GT5N8K
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50302444
PNG
(3-(3-(6-ethyl-4-(4-(5-phenylpicolinoyl)piperazin-1...)
Show SMILES CCc1cc2c(nc(NC(=O)NCCC(O)=O)nc2s1)N1CCN(CC1)C(=O)c1ccc(cn1)-c1ccccc1
Show InChI InChI=1S/C28H29N7O4S/c1-2-20-16-21-24(31-27(32-25(21)40-20)33-28(39)29-11-10-23(36)37)34-12-14-35(15-13-34)26(38)22-9-8-19(17-30-22)18-6-4-3-5-7-18/h3-9,16-17H,2,10-15H2,1H3,(H,36,37)(H2,29,31,32,33,39)
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37n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 19: 5919-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.059
BindingDB Entry DOI: 10.7270/Q2GT5N8K
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50302446
PNG
(3-(3-(6-ethyl-4-(4-isobutyrylpiperazin-1-yl)thieno...)
Show SMILES CCc1cc2c(nc(NC(=O)NCCC(O)=O)nc2s1)N1CCN(CC1)C(=O)C(C)C
Show InChI InChI=1S/C20H28N6O4S/c1-4-13-11-14-16(25-7-9-26(10-8-25)18(29)12(2)3)22-19(23-17(14)31-13)24-20(30)21-6-5-15(27)28/h11-12H,4-10H2,1-3H3,(H,27,28)(H2,21,22,23,24,30)
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46n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant P2Y12 receptor expressed in CHO cell membrane in presence of HSA and human AGP


Bioorg Med Chem Lett 19: 5919-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.059
BindingDB Entry DOI: 10.7270/Q2GT5N8K
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50302441
PNG
(3-(3-(4-(4-(2-(3,4-difluorophenyl)acetyl)piperazin...)
Show SMILES CCc1cc2c(nc(NC(=O)NCCC(O)=O)nc2s1)N1CCN(CC1)C(=O)Cc1ccc(F)c(F)c1
Show InChI InChI=1S/C24H26F2N6O4S/c1-2-15-13-16-21(28-23(29-22(16)37-15)30-24(36)27-6-5-20(34)35)32-9-7-31(8-10-32)19(33)12-14-3-4-17(25)18(26)11-14/h3-4,11,13H,2,5-10,12H2,1H3,(H,34,35)(H2,27,28,29,30,36)
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68n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 19: 5919-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.059
BindingDB Entry DOI: 10.7270/Q2GT5N8K
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50302459
PNG
((R)-biphenyl-4-yl(4-(2-(2,3-dihydroxypropylamino)-...)
Show SMILES CCc1cc2c(nc(NC[C@@H](O)CO)nc2s1)N1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1 |r|
Show InChI InChI=1S/C28H31N5O3S/c1-2-23-16-24-25(30-28(31-26(24)37-23)29-17-22(35)18-34)32-12-14-33(15-13-32)27(36)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,16,22,34-35H,2,12-15,17-18H2,1H3,(H,29,30,31)/t22-/m1/s1
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75n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant P2Y12 receptor expressed in CHO cell membrane in presence of HSA and human AGP


Bioorg Med Chem Lett 19: 5919-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.059
BindingDB Entry DOI: 10.7270/Q2GT5N8K
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50302450
PNG
(CHEMBL585317 | biphenyl-4-yl(4-(6-ethyl-2-(3-hydro...)
Show SMILES CCc1cc2c(nc(NCCCO)nc2s1)N1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C28H31N5O2S/c1-2-23-19-24-25(30-28(29-13-6-18-34)31-26(24)36-23)32-14-16-33(17-15-32)27(35)22-11-9-21(10-12-22)20-7-4-3-5-8-20/h3-5,7-12,19,34H,2,6,13-18H2,1H3,(H,29,30,31)
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78n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 19: 5919-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.059
BindingDB Entry DOI: 10.7270/Q2GT5N8K
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50230543
PNG
(CHEMBL170507)
Show SMILES CCN(CC)CCNC(=O)c1cc(Cl)cc2C3CCCCC3Oc12
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100n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL




J Med Chem 35: 903-11 (1992)

More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50230554
PNG
(CHEMBL369275)
Show SMILES Cn1cccc1CCNC(=O)c1cc(Cl)cc2C3CCCCC3Oc12
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>100n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL




J Med Chem 35: 903-11 (1992)

More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50230552
PNG
(CHEMBL170407)
Show SMILES CN1CCCC1CCNC(=O)c1cc(Cl)cc2C3CCCCC3Oc12
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100n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL




J Med Chem 35: 903-11 (1992)

More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50230551
PNG
(CHEMBL171640)
Show SMILES Clc1cc2C3CCCCC3Oc2c(c1)C(=O)NCCN1CCOCC1
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>100n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL




J Med Chem 35: 903-11 (1992)

More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50076338
PNG
((S)-3-(4-Fluoro-phenyl)-N-methyl-2-[3-(5-thioxo-4,...)
Show SMILES CNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)Nc1nnc(S)s1
Show InChI InChI=1S/C13H14FN5O2S2/c1-15-10(20)9(6-7-2-4-8(14)5-3-7)16-11(21)17-12-18-19-13(22)23-12/h2-5,9H,6H2,1H3,(H,15,20)(H,19,22)(H2,16,17,18,21)/t9-/m0/s1
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100n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)


Article DOI: 10.1021/jm9803222
BindingDB Entry DOI: 10.7270/Q2C828G4
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Rattus norvegicus (rat))
BDBM13614
PNG
(2-(carboxymethoxy)-5-[(2S)-2-(pentylcarbamoyl)-2-[...)
Show SMILES CCCCCNC(=O)[C@H](Cc1ccc(OCC(O)=O)c(c1)C(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1[nH]ncc1=S |r|
Show InChI InChI=1S/C30H36N6O8S/c1-2-3-7-12-31-28(40)22(15-20-10-11-24(44-18-27(38)39)21(13-20)30(42)43)34-29(41)23(14-19-8-5-4-6-9-19)33-25(37)17-36-26(45)16-32-35-36/h4-6,8-11,13,16,22-23,35H,2-3,7,12,14-15,17-18H2,1H3,(H,31,40)(H,33,37)(H,34,41)(H,38,39)(H,42,43)/t22-,23-/m0/s1
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120 -39.1n/an/an/an/an/a7.222



Pharmacia Corporation



Assay Description
Hydrolysis of substrate p-nitrophenyl phosphate was monitored on a 96-well microplate reader. Concentrations of PTP1B inhibitors that resulted in 50%...


Biochemistry 40: 5642-54 (2001)


Article DOI: 10.1021/cb700072n
BindingDB Entry DOI: 10.7270/Q2D50K6S
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50302457
PNG
(3-(4-(4-(biphenylcarbonyl)piperazin-1-yl)-6-ethylt...)
Show SMILES CCc1cc2c(nc(NCCC(O)=O)nc2s1)N1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C28H29N5O3S/c1-2-22-18-23-25(30-28(31-26(23)37-22)29-13-12-24(34)35)32-14-16-33(17-15-32)27(36)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,18H,2,12-17H2,1H3,(H,34,35)(H,29,30,31)
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122n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant P2Y12 receptor expressed in CHO cell membrane in presence of HSA and human AGP


Bioorg Med Chem Lett 19: 5919-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.059
BindingDB Entry DOI: 10.7270/Q2GT5N8K
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50302432
PNG
(CHEMBL566447 | naphthalen-1-yl 4-(6-ethylthieno[2,...)
Show SMILES CCc1cc2c(ncnc2s1)N1CCN(CC1)C(=O)Oc1cccc2ccccc12
Show InChI InChI=1S/C23H22N4O2S/c1-2-17-14-19-21(24-15-25-22(19)30-17)26-10-12-27(13-11-26)23(28)29-20-9-5-7-16-6-3-4-8-18(16)20/h3-9,14-15H,2,10-13H2,1H3
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130n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 19: 5919-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.059
BindingDB Entry DOI: 10.7270/Q2GT5N8K
More data for this
Ligand-Target Pair
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