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Compile Data Set for Download or QSAR

Found 482 hits with Last Name = 'thibeault' and Initial = 'c'   
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
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM245383
PNG
(US9428504, 133)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(ccc3O)-c2nc3cc(Cl)ccc3s2)c2ccccc2NC(=O)Nc2nc3ccc(F)cc3s2)CC1
Show InChI InChI=1S/C38H36ClFN6O2S2/c1-37(2,3)20-45-16-14-38(15-17-45)21-46(33-29(47)12-10-24(32(33)38)34-41-27-18-22(39)8-13-30(27)49-34)28-7-5-4-6-25(28)42-35(48)44-36-43-26-11-9-23(40)19-31(26)50-36/h4-13,18-19,47H,14-17,20-21H2,1-3H3,(H2,42,43,44,48)
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 1.20 -50.9n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM245297
PNG
(US9428504, 35)
Show SMILES CC(C)c1nsc(NC(=O)Nc2ccccc2N2CC3(CCN(CC(C)(C)C)CC3)c3c2c(O)ccc3F)n1
Show InChI InChI=1S/C29H37FN6O2S/c1-18(2)25-32-27(39-34-25)33-26(38)31-20-8-6-7-9-21(20)36-17-29(23-19(30)10-11-22(37)24(23)36)12-14-35(15-13-29)16-28(3,4)5/h6-11,18,37H,12-17H2,1-5H3,(H2,31,32,33,34,38)
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 1.90 -49.8n/an/an/an/an/an/a25



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding reactions were performed in WGA FLASHPLATEs (PerkinElmer Life Sciences, Cat # SMP105A) in a volume of 200 uL containing 45 fmol of P2Y1 recep...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM245282
PNG
(US9428504, 20)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(ccc3O)C(F)(F)F)c2ccccc2NC(=O)Nc2ccc(F)cc2F)CC1
Show InChI InChI=1S/C31H33F5N4O2/c1-29(2,3)17-39-14-12-30(13-15-39)18-40(27-25(41)11-9-20(26(27)30)31(34,35)36)24-7-5-4-6-23(24)38-28(42)37-22-10-8-19(32)16-21(22)33/h4-11,16,41H,12-15,17-18H2,1-3H3,(H2,37,38,42)
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 3.20 -48.5n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50015276
PNG
(CHEMBL3263056 | US9428504, 166 | US9428504, 167)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(Cl)ccc3O)c2ccccc2NC(=O)Nc2nc3ccc(Cl)nc3s2)CC1
Show InChI InChI=1S/C30H32Cl2N6O2S/c1-29(2,3)16-37-14-12-30(13-15-37)17-38(25-22(39)10-8-18(31)24(25)30)21-7-5-4-6-19(21)33-27(40)36-28-34-20-9-11-23(32)35-26(20)41-28/h4-11,39H,12-17H2,1-3H3,(H2,33,34,36,40)
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 3.30 -48.4n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM245275
PNG
(US9428504, 13)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(ccc3O)C(F)(F)F)c2ncccc2NC(=O)Nc2ccc(cc2)C(C)(C)C)CC1
Show InChI InChI=1S/C34H42F3N5O2/c1-31(2,3)20-41-18-15-33(16-19-41)21-42(28-26(43)14-13-24(27(28)33)34(35,36)37)29-25(8-7-17-38-29)40-30(44)39-23-11-9-22(10-12-23)32(4,5)6/h7-14,17,43H,15-16,18-21H2,1-6H3,(H2,39,40,44)
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 3.30 -48.4n/an/an/an/an/an/a25



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding reactions were performed in WGA FLASHPLATEs (PerkinElmer Life Sciences, Cat # SMP105A) in a volume of 200 uL containing 45 fmol of P2Y1 recep...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM245302
PNG
(US9428504, 42)
Show SMILES Cc1nsc(NC(=O)Nc2ccccc2N2CC3(CCN(CC(C)(C)C)CC3)c3c2c(O)ccc3Cl)n1
Show InChI InChI=1S/C27H33ClN6O2S/c1-17-29-25(37-32-17)31-24(36)30-19-7-5-6-8-20(19)34-16-27(22-18(28)9-10-21(35)23(22)34)11-13-33(14-12-27)15-26(2,3)4/h5-10,35H,11-16H2,1-4H3,(H2,29,30,31,32,36)
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 3.30 -48.4n/an/an/an/an/an/a25



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding reactions were performed in WGA FLASHPLATEs (PerkinElmer Life Sciences, Cat # SMP105A) in a volume of 200 uL containing 45 fmol of P2Y1 recep...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM245342
PNG
(US9428504, 91)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(O)c2N(CC3(CCN(CC(C)(C)C)CC3)c12)c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C35H44F3N5O5S/c1-6-42(7-2)49(46,47)29-17-16-28(44)31-30(29)34(18-20-41(21-19-34)22-33(3,4)5)23-43(31)27-11-9-8-10-26(27)40-32(45)39-24-12-14-25(15-13-24)48-35(36,37)38/h8-17,44H,6-7,18-23H2,1-5H3,(H2,39,40,45)
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 3.40 -48.3n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM245341
PNG
(US9428504, 90)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(O)c2N(CC3(CCN(CC(C)(C)C)CC3)c12)c1ccccc1NC(=O)Nc1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C38H53N5O4S/c1-9-42(10-2)48(46,47)32-20-19-31(44)34-33(32)38(21-23-41(24-22-38)25-36(3,4)5)26-43(34)30-14-12-11-13-29(30)40-35(45)39-28-17-15-27(16-18-28)37(6,7)8/h11-20,44H,9-10,21-26H2,1-8H3,(H2,39,40,45)
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 3.5 -48.3n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM245295
PNG
(US9428504, 33)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(F)ccc3O)c2ccccc2NC(=O)Nc2nc3ccc(Cl)cc3s2)CC1
Show InChI InChI=1S/C31H33ClFN5O2S/c1-30(2,3)17-37-14-12-31(13-15-37)18-38(27-24(39)11-9-20(33)26(27)31)23-7-5-4-6-21(23)34-28(40)36-29-35-22-10-8-19(32)16-25(22)41-29/h4-11,16,39H,12-15,17-18H2,1-3H3,(H2,34,35,36,40)
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 3.70 -48.1n/an/an/an/an/an/a25



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding reactions were performed in WGA FLASHPLATEs (PerkinElmer Life Sciences, Cat # SMP105A) in a volume of 200 uL containing 45 fmol of P2Y1 recep...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM245296
PNG
(US9428504, 34)
Show SMILES Cc1ccc2nc(NC(=O)Nc3ccccc3N3CC4(CCN(CC(C)(C)C)CC4)c4c3c(O)ccc4F)sc2c1
Show InChI InChI=1S/C32H36FN5O2S/c1-20-9-11-23-26(17-20)41-30(35-23)36-29(40)34-22-7-5-6-8-24(22)38-19-32(27-21(33)10-12-25(39)28(27)38)13-15-37(16-14-32)18-31(2,3)4/h5-12,17,39H,13-16,18-19H2,1-4H3,(H2,34,35,36,40)
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 3.70 -48.1n/an/an/an/an/an/a25



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding reactions were performed in WGA FLASHPLATEs (PerkinElmer Life Sciences, Cat # SMP105A) in a volume of 200 uL containing 45 fmol of P2Y1 recep...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM245340
PNG
(US9428504, 85)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(ccc3O)C#N)c2ccccc2NC(=O)Nc2csc(Cl)n2)CC1
Show InChI InChI=1S/C28H31ClN6O2S/c1-27(2,3)16-34-12-10-28(11-13-34)17-35(24-21(36)9-8-18(14-30)23(24)28)20-7-5-4-6-19(20)31-26(37)33-22-15-38-25(29)32-22/h4-9,15,36H,10-13,16-17H2,1-3H3,(H2,31,33,37)
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 3.70 -48.1n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50017083
PNG
(CHEMBL3287049 | US9428504, 39)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(Cl)ccc3O)c2ccccc2NC(=O)Nc2nc3ccc(F)cc3s2)CC1
Show InChI InChI=1S/C31H33ClFN5O2S/c1-30(2,3)17-37-14-12-31(13-15-37)18-38(27-24(39)11-9-20(32)26(27)31)23-7-5-4-6-21(23)34-28(40)36-29-35-22-10-8-19(33)16-25(22)41-29/h4-11,16,39H,12-15,17-18H2,1-3H3,(H2,34,35,36,40)
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 3.80 -48.1n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM245414
PNG
(US9428504, 173)
Show SMILES COc1ccc2nc(NC(=O)Nc3ccccc3N3CC4(CCN(CC(C)(C)C)CC4)c4c3c(O)ccc4F)sc2n1
Show InChI InChI=1S/C31H35FN6O3S/c1-30(2,3)17-37-15-13-31(14-16-37)18-38(26-23(39)11-9-19(32)25(26)31)22-8-6-5-7-20(22)33-28(40)36-29-34-21-10-12-24(41-4)35-27(21)42-29/h5-12,39H,13-18H2,1-4H3,(H2,33,34,36,40)
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 3.80 -48.1n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM245271
PNG
(US9428504, 7)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(F)ccc3O)c2ccccc2NC(=O)Nc2ccc(cc2)C(C)(C)C)CC1
Show InChI InChI=1S/C34H43FN4O2/c1-32(2,3)21-38-19-17-34(18-20-38)22-39(30-28(40)16-15-25(35)29(30)34)27-10-8-7-9-26(27)37-31(41)36-24-13-11-23(12-14-24)33(4,5)6/h7-16,40H,17-22H2,1-6H3,(H2,36,37,41)
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 4 -47.9n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50017021
PNG
(CHEMBL3287047 | US9428504, 1)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2cccc3O)c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
Show InChI InChI=1S/C31H35F3N4O3/c1-29(2,3)19-37-17-15-30(16-18-37)20-38(27-23(30)7-6-10-26(27)39)25-9-5-4-8-24(25)36-28(40)35-21-11-13-22(14-12-21)41-31(32,33)34/h4-14,39H,15-20H2,1-3H3,(H2,35,36,40)
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 4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to P2Y1 receptor in human platelets

Bioorg Med Chem Lett 24: 1294-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.066
BindingDB Entry DOI: 10.7270/Q20G3MQF
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50445214
PNG
(CHEMBL3104636)
Show SMILES CC(C)(C)CN1CCC2(CN(c3ccccc23)c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
Show InChI InChI=1S/C31H35F3N4O2/c1-29(2,3)20-37-18-16-30(17-19-37)21-38(26-10-6-4-8-24(26)30)27-11-7-5-9-25(27)36-28(39)35-22-12-14-23(15-13-22)40-31(32,33)34/h4-15H,16-21H2,1-3H3,(H2,35,36,39)
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 4.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis

J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50017091
PNG
(CHEMBL3287045 | US9428504, 6)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(F)ccc3O)c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
Show InChI InChI=1S/C31H34F4N4O3/c1-29(2,3)18-38-16-14-30(15-17-38)19-39(27-25(40)13-12-22(32)26(27)30)24-7-5-4-6-23(24)37-28(41)36-20-8-10-21(11-9-20)42-31(33,34)35/h4-13,40H,14-19H2,1-3H3,(H2,36,37,41)
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 4.40 -47.7n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM245284
PNG
(US9428504, 22)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(ccc3O)C(F)(F)F)c2ccccc2NC(=O)Nc2ccc(cc2)C(F)(F)F)CC1
Show InChI InChI=1S/C32H34F6N4O2/c1-29(2,3)18-41-16-14-30(15-17-41)19-42(27-25(43)13-12-22(26(27)30)32(36,37)38)24-7-5-4-6-23(24)40-28(44)39-21-10-8-20(9-11-21)31(33,34)35/h4-13,43H,14-19H2,1-3H3,(H2,39,40,44)
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 4.40 -47.7n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM245303
PNG
(US9428504, 43)
Show SMILES CC(C)c1nsc(NC(=O)Nc2ccccc2N2CC3(CCN(CC(C)(C)C)CC3)c3c2c(O)ccc3Cl)n1
Show InChI InChI=1S/C29H37ClN6O2S/c1-18(2)25-32-27(39-34-25)33-26(38)31-20-8-6-7-9-21(20)36-17-29(23-19(30)10-11-22(37)24(23)36)12-14-35(15-13-29)16-28(3,4)5/h6-11,18,37H,12-17H2,1-5H3,(H2,31,32,33,34,38)
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 4.40 -47.7n/an/an/an/an/an/a25



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding reactions were performed in WGA FLASHPLATEs (PerkinElmer Life Sciences, Cat # SMP105A) in a volume of 200 uL containing 45 fmol of P2Y1 recep...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50017087
PNG
(CHEMBL3287041 | US9428504, 10)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(ccc3O)C(F)(F)F)c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
Show InChI InChI=1S/C32H34F6N4O3/c1-29(2,3)18-41-16-14-30(15-17-41)19-42(27-25(43)13-12-22(26(27)30)31(33,34)35)24-7-5-4-6-23(24)40-28(44)39-20-8-10-21(11-9-20)45-32(36,37)38/h4-13,43H,14-19H2,1-3H3,(H2,39,40,44)
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 4.5 -47.6n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50445208
PNG
(CHEMBL3105199)
Show SMILES CC(C)(C)CN1CCC2(CC1)CCN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc21
Show InChI InChI=1S/C32H37F3N4O2/c1-30(2,3)22-38-19-16-31(17-20-38)18-21-39(27-10-6-4-8-25(27)31)28-11-7-5-9-26(28)37-29(40)36-23-12-14-24(15-13-23)41-32(33,34)35/h4-15H,16-22H2,1-3H3,(H2,36,37,40)
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 4.60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis

J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM245287
PNG
(US9428504, 25)
Show SMILES Cc1nc(NC(=O)Nc2ccccc2N2CC3(CCN(CC(C)(C)C)CC3)c3c2c(O)ccc3C(F)(F)F)cs1
Show InChI InChI=1S/C29H34F3N5O2S/c1-18-33-23(15-40-18)35-26(39)34-20-7-5-6-8-21(20)37-17-28(11-13-36(14-12-28)16-27(2,3)4)24-19(29(30,31)32)9-10-22(38)25(24)37/h5-10,15,38H,11-14,16-17H2,1-4H3,(H2,34,35,39)
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 4.90 -47.4n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM245320
PNG
(US9428504, 63)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(Cl)ccc3O)c2ccccc2NC(=O)Nc2csc(n2)C(F)(F)F)CC1
Show InChI InChI=1S/C28H31ClF3N5O2S/c1-26(2,3)15-36-12-10-27(11-13-36)16-37(23-20(38)9-8-17(29)22(23)27)19-7-5-4-6-18(19)33-25(39)35-21-14-40-24(34-21)28(30,31)32/h4-9,14,38H,10-13,15-16H2,1-3H3,(H2,33,35,39)
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 4.90 -47.4n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM245336
PNG
(US9428504, 81)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(ccc3O)C#N)c2ccccc2NC(=O)Nc2nc3ccc(F)cc3s2)CC1
Show InChI InChI=1S/C32H33FN6O2S/c1-31(2,3)18-38-14-12-32(13-15-38)19-39(28-25(40)11-8-20(17-34)27(28)32)24-7-5-4-6-22(24)35-29(41)37-30-36-23-10-9-21(33)16-26(23)42-30/h4-11,16,40H,12-15,18-19H2,1-3H3,(H2,35,36,37,41)
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 5 -47.4n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM245277
PNG
(US9428504, 15)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(ccc3O)C(F)(F)F)c2ccccc2NC(=O)Nc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C31H33F5N4O2/c1-29(2,3)17-39-14-12-30(13-15-39)18-40(27-25(41)11-9-20(26(27)30)31(34,35)36)24-7-5-4-6-23(24)38-28(42)37-19-8-10-21(32)22(33)16-19/h4-11,16,41H,12-15,17-18H2,1-3H3,(H2,37,38,42)
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 5.10 -47.3n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM245413
PNG
(US9428504, 172)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2cccc3O)c2ccccc2NC(=O)Nc2nc3ccc(Cl)nc3s2)CC1
Show InChI InChI=1S/C30H33ClN6O2S/c1-29(2,3)17-36-15-13-30(14-16-36)18-37(25-19(30)7-6-10-23(25)38)22-9-5-4-8-20(22)32-27(39)35-28-33-21-11-12-24(31)34-26(21)40-28/h4-12,38H,13-18H2,1-3H3,(H2,32,33,35,39)
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 5.30 -47.2n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50017088
PNG
(CHEMBL3287042 | US9428504, 89)
Show SMILES CN(C)S(=O)(=O)c1ccc(O)c2N(CC3(CCN(CC(C)(C)C)CC3)c12)c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C33H40F3N5O5S/c1-31(2,3)20-40-18-16-32(17-19-40)21-41(29-26(42)14-15-27(28(29)32)47(44,45)39(4)5)25-9-7-6-8-24(25)38-30(43)37-22-10-12-23(13-11-22)46-33(34,35)36/h6-15,42H,16-21H2,1-5H3,(H2,37,38,43)
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 5.30 -47.2n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM245365
PNG
(US9428504, 114)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(ccc3O)-c2nc3ccc(F)cc3s2)c2ccccc2NC(=O)Nc2csc(Cl)n2)CC1
Show InChI InChI=1S/C34H34ClFN6O2S2/c1-33(2,3)18-41-14-12-34(13-15-41)19-42(24-7-5-4-6-22(24)38-32(44)40-27-17-45-31(35)39-27)29-25(43)11-9-21(28(29)34)30-37-23-10-8-20(36)16-26(23)46-30/h4-11,16-17,43H,12-15,18-19H2,1-3H3,(H2,38,40,44)
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 5.60 -47.1n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM245274
PNG
(US9428504, 12)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(ccc3O)C(F)(F)F)c2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
Show InChI InChI=1S/C31H33F6N5O3/c1-28(2,3)17-41-15-12-29(13-16-41)18-42(25-23(43)11-10-21(24(25)29)30(32,33)34)26-22(5-4-14-38-26)40-27(44)39-19-6-8-20(9-7-19)45-31(35,36)37/h4-11,14,43H,12-13,15-18H2,1-3H3,(H2,39,40,44)
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 5.60 -47.1n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM245300
PNG
(US9428504, 40)
Show SMILES Cc1ccc2nc(NC(=O)Nc3ccccc3N3CC4(CCN(CC(C)(C)C)CC4)c4c3c(O)ccc4Cl)sc2c1
Show InChI InChI=1S/C32H36ClN5O2S/c1-20-9-11-23-26(17-20)41-30(35-23)36-29(40)34-22-7-5-6-8-24(22)38-19-32(27-21(33)10-12-25(39)28(27)38)13-15-37(16-14-32)18-31(2,3)4/h5-12,17,39H,13-16,18-19H2,1-4H3,(H2,34,35,36,40)
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 5.60 -47.1n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM245338
PNG
(US9428504, 83)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(ccc3O)C#N)c2ccccc2NC(=O)Nc2nc3ccc(Cl)cc3s2)CC1
Show InChI InChI=1S/C32H33ClN6O2S/c1-31(2,3)18-38-14-12-32(13-15-38)19-39(28-25(40)11-8-20(17-34)27(28)32)24-7-5-4-6-22(24)35-29(41)37-30-36-23-10-9-21(33)16-26(23)42-30/h4-11,16,40H,12-15,18-19H2,1-3H3,(H2,35,36,37,41)
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 5.70 -47.1n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50017089
PNG
(CHEMBL3287043 | US9428504, 8)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(ccc3O)C#N)c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
Show InChI InChI=1S/C32H34F3N5O3/c1-30(2,3)19-39-16-14-31(15-17-39)20-40(28-26(41)13-8-21(18-36)27(28)31)25-7-5-4-6-24(25)38-29(42)37-22-9-11-23(12-10-22)43-32(33,34)35/h4-13,41H,14-17,19-20H2,1-3H3,(H2,37,38,42)
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 5.70 -47.1n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50017084
PNG
(CHEMBL3287050 | US9428504, 61)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(Cl)ccc3O)c2ccccc2NC(=O)Nc2csc(Cl)n2)CC1
Show InChI InChI=1S/C27H31Cl2N5O2S/c1-26(2,3)15-33-12-10-27(11-13-33)16-34(23-20(35)9-8-17(28)22(23)27)19-7-5-4-6-18(19)30-25(36)32-21-14-37-24(29)31-21/h4-9,14,35H,10-13,15-16H2,1-3H3,(H2,30,32,36)
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 5.80 -47.0n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50445201
PNG
(CHEMBL3105201)
Show SMILES CC(C)(C)CN1CCC2(C1)CN(c1ccccc21)c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C30H33F3N4O2/c1-28(2,3)18-36-17-16-29(19-36)20-37(25-10-6-4-8-23(25)29)26-11-7-5-9-24(26)35-27(38)34-21-12-14-22(15-13-21)39-30(31,32)33/h4-15H,16-20H2,1-3H3,(H2,34,35,38)
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 5.80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis

J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50445213
PNG
(CHEMBL3104624)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)Nc2ccccc2N2CC3(CCCCC3)c3ccccc23)cc1
Show InChI InChI=1S/C27H26F3N3O2/c28-27(29,30)35-20-14-12-19(13-15-20)31-25(34)32-22-9-3-5-11-24(22)33-18-26(16-6-1-7-17-26)21-8-2-4-10-23(21)33/h2-5,8-15H,1,6-7,16-18H2,(H2,31,32,34)
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 5.90n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis

J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50429537
PNG
(CHEMBL2333770)
Show SMILES CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C23H22F3N3O3/c1-22(2,3)17-7-4-5-9-19(17)31-20-18(8-6-14-27-20)29-21(30)28-15-10-12-16(13-11-15)32-23(24,25)26/h4-14H,1-3H3,(H2,28,29,30)
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 6n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis

J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM245306
PNG
(US9428504, 46)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(Cl)ccc3O)c2ccccc2NC(=O)Nc2nc3CCCc3s2)CC1
Show InChI InChI=1S/C30H36ClN5O2S/c1-29(2,3)17-35-15-13-30(14-16-35)18-36(26-23(37)12-11-19(31)25(26)30)22-9-5-4-7-20(22)32-27(38)34-28-33-21-8-6-10-24(21)39-28/h4-5,7,9,11-12,37H,6,8,10,13-18H2,1-3H3,(H2,32,33,34,38)
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 6.20 -46.8n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM245280
PNG
(US9428504, 18)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(ccc3O)C(F)(F)F)c2ccccc2NC(=O)Nc2csc(Cl)n2)CC1
Show InChI InChI=1S/C28H31ClF3N5O2S/c1-26(2,3)15-36-12-10-27(11-13-36)16-37(23-20(38)9-8-17(22(23)27)28(30,31)32)19-7-5-4-6-18(19)33-25(39)35-21-14-40-24(29)34-21/h4-9,14,38H,10-13,15-16H2,1-3H3,(H2,33,35,39)
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US Patent
 6.20 -46.8n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM245291
PNG
(US9428504, 29)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(ccc3O)C(F)(F)F)c2ccccc2NC(=O)Nc2nccs2)CC1
Show InChI InChI=1S/C28H32F3N5O2S/c1-26(2,3)16-35-13-10-27(11-14-35)17-36(23-21(37)9-8-18(22(23)27)28(29,30)31)20-7-5-4-6-19(20)33-24(38)34-25-32-12-15-39-25/h4-9,12,15,37H,10-11,13-14,16-17H2,1-3H3,(H2,32,33,34,38)
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 6.40 -46.8n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50017085
PNG
(CHEMBL3287051 | US9428504, 60)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(Cl)ccc3O)c2ccccc2NC(=O)Nc2ccc(cc2)C(F)(F)F)CC1
Show InChI InChI=1S/C31H34ClF3N4O2/c1-29(2,3)18-38-16-14-30(15-17-38)19-39(27-25(40)13-12-22(32)26(27)30)24-7-5-4-6-23(24)37-28(41)36-21-10-8-20(9-11-21)31(33,34)35/h4-13,40H,14-19H2,1-3H3,(H2,36,37,41)
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 6.40 -46.8n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM245316
PNG
(US9428504, 56)
Show SMILES Cc1ccc(NC(=O)Nc2ccccc2N2CC3(CCN(CC(C)(C)C)CC3)c3c2c(O)ccc3Cl)cc1F
Show InChI InChI=1S/C31H36ClFN4O2/c1-20-9-10-21(17-23(20)33)34-29(39)35-24-7-5-6-8-25(24)37-19-31(27-22(32)11-12-26(38)28(27)37)13-15-36(16-14-31)18-30(2,3)4/h5-12,17,38H,13-16,18-19H2,1-4H3,(H2,34,35,39)
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 6.40 -46.8n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM245412
PNG
(US9428504, 170)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(Cl)ccc3O)c2ccccc2NC(=O)Nc2nc3ccc(F)nc3s2)CC1
Show InChI InChI=1S/C30H32ClFN6O2S/c1-29(2,3)16-37-14-12-30(13-15-37)17-38(25-22(39)10-8-18(31)24(25)30)21-7-5-4-6-19(21)33-27(40)36-28-34-20-9-11-23(32)35-26(20)41-28/h4-11,39H,12-17H2,1-3H3,(H2,33,34,36,40)
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 6.5 -46.7n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM245309
PNG
(US9428504, 49)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(Cl)ccc3O)c2ccccc2NC(=O)Nc2nc3CCSCc3s2)CC1
Show InChI InChI=1S/C30H36ClN5O2S2/c1-29(2,3)17-35-13-11-30(12-14-35)18-36(26-23(37)9-8-19(31)25(26)30)22-7-5-4-6-20(22)32-27(38)34-28-33-21-10-15-39-16-24(21)40-28/h4-9,37H,10-18H2,1-3H3,(H2,32,33,34,38)
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 6.5 -46.7n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM245321
PNG
(US9428504, 64)
Show SMILES CC(C)CN1CCC2(CN(c3c2c(Cl)ccc3O)c2ccccc2NC(=O)Nc2ccc(cc2)C(F)(F)F)CC1
Show InChI InChI=1S/C30H32ClF3N4O2/c1-19(2)17-37-15-13-29(14-16-37)18-38(27-25(39)12-11-22(31)26(27)29)24-6-4-3-5-23(24)36-28(40)35-21-9-7-20(8-10-21)30(32,33)34/h3-12,19,39H,13-18H2,1-2H3,(H2,35,36,40)
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 6.5 -46.7n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50445211
PNG
(CHEMBL3103636)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)Nc2ccccc2N2CC3(CCCC3)c3ccccc23)cc1
Show InChI InChI=1S/C26H24F3N3O2/c27-26(28,29)34-19-13-11-18(12-14-19)30-24(33)31-21-8-2-4-10-23(21)32-17-25(15-5-6-16-25)20-7-1-3-9-22(20)32/h1-4,7-14H,5-6,15-17H2,(H2,30,31,33)
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 6.60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis

J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM245290
PNG
(US9428504, 28)
Show SMILES CC(C)c1nc(NC(=O)Nc2ccccc2N2CC3(CCN(CC(C)(C)C)CC3)c3c2c(O)ccc3C(F)(F)F)cs1
Show InChI InChI=1S/C31H38F3N5O2S/c1-19(2)27-36-24(16-42-27)37-28(41)35-21-8-6-7-9-22(21)39-18-30(12-14-38(15-13-30)17-29(3,4)5)25-20(31(32,33)34)10-11-23(40)26(25)39/h6-11,16,19,40H,12-15,17-18H2,1-5H3,(H2,35,37,41)
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 6.60 -46.7n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50015276
PNG
(CHEMBL3263056 | US9428504, 166 | US9428504, 167)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(Cl)ccc3O)c2ccccc2NC(=O)Nc2nc3ccc(Cl)nc3s2)CC1
Show InChI InChI=1S/C30H32Cl2N6O2S/c1-29(2,3)16-37-14-12-30(13-15-37)17-38(25-22(39)10-8-18(31)24(25)30)21-7-5-4-6-19(21)33-27(40)36-28-34-20-9-11-23(32)35-26(20)41-28/h4-11,39H,12-17H2,1-3H3,(H2,33,34,36,40)
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 6.80 -46.6n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM245310
PNG
(US9428504, 50)
Show SMILES COc1nsc(NC(=O)Nc2ccccc2N2CC3(CCN(CC(C)(C)C)CC3)c3c2c(O)ccc3Cl)n1
Show InChI InChI=1S/C27H33ClN6O3S/c1-26(2,3)15-33-13-11-27(12-14-33)16-34(22-20(35)10-9-17(28)21(22)27)19-8-6-5-7-18(19)29-23(36)30-25-31-24(37-4)32-38-25/h5-10,35H,11-16H2,1-4H3,(H2,29,30,31,32,36)
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 6.80 -46.6n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50435812
PNG
(CHEMBL2393201)
Show SMILES CC(C)(C)c1ccccc1Oc1ncccc1Nc1nnc(s1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C24H21F3N4OS/c1-23(2,3)17-7-4-5-9-19(17)32-20-18(8-6-14-28-20)29-22-31-30-21(33-22)15-10-12-16(13-11-15)24(25,26)27/h4-14H,1-3H3,(H,29,31)
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 7n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis

Bioorg Med Chem Lett 23: 3519-22 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.041
BindingDB Entry DOI: 10.7270/Q28S4RB4
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM245415
PNG
(US9428504, 174)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(F)ccc3O)c2ccccc2NC(=O)Nc2nc3ccc(F)nc3s2)CC1
Show InChI InChI=1S/C30H32F2N6O2S/c1-29(2,3)16-37-14-12-30(13-15-37)17-38(25-22(39)10-8-18(31)24(25)30)21-7-5-4-6-19(21)33-27(40)36-28-34-20-9-11-23(32)35-26(20)41-28/h4-11,39H,12-17H2,1-3H3,(H2,33,34,36,40)
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 7 -46.5n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...

US Patent US9428504 (2016)


BindingDB Entry DOI: 10.7270/Q24748SD
More data for this
Ligand-Target Pair
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