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Compile Data Set for Download or QSAR

Found 420 hits with Last Name = 'cohen-williams' and Initial = 'm'   
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
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095105
PNG
(4-{2-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phenyl]-[1,...)
Show SMILES CCCS(=O)(=O)N1CCC(CC1)N1CCC(CC1)C1(OCCO1)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H38N2O8S2/c1-2-19-40(32,33)31-15-11-24(12-16-31)30-13-9-23(10-14-30)29(38-17-18-39-29)22-3-5-25(6-4-22)41(34,35)26-7-8-27-28(20-26)37-21-36-27/h3-8,20,23-24H,2,9-19,21H2,1H3
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 0.0100n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound against Muscarinic acetylcholine receptor M2

Bioorg Med Chem Lett 11: 2311-4 (2001)


BindingDB Entry DOI: 10.7270/Q28S4P7Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095105
PNG
(4-{2-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phenyl]-[1,...)
Show SMILES CCCS(=O)(=O)N1CCC(CC1)N1CCC(CC1)C1(OCCO1)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H38N2O8S2/c1-2-19-40(32,33)31-15-11-24(12-16-31)30-13-9-23(10-14-30)29(38-17-18-39-29)22-3-5-25(6-4-22)41(34,35)26-7-8-27-28(20-26)37-21-36-27/h3-8,20,23-24H,2,9-19,21H2,1H3
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 0.0100n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095111
PNG
(4-{(4R,5R)-2-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phe...)
Show SMILES CCOC(=O)N1CCC(CC1)N1CCC(CC1)C1(O[C@H](C)[C@@H](C)O1)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C31H40N2O8S/c1-4-37-30(34)33-17-13-25(14-18-33)32-15-11-24(12-16-32)31(40-21(2)22(3)41-31)23-5-7-26(8-6-23)42(35,36)27-9-10-28-29(19-27)39-20-38-28/h5-10,19,21-22,24-25H,4,11-18,20H2,1-3H3/t21-,22-/m1/s1
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 0.0300n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095097
PNG
(4-{2-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phenyl]-[1,...)
Show SMILES CCCS(=O)(=O)N1CCC(CC1)N1CCC(CC1)C1(SCCS1)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H38N2O6S4/c1-2-19-40(32,33)31-15-11-24(12-16-31)30-13-9-23(10-14-30)29(38-17-18-39-29)22-3-5-25(6-4-22)41(34,35)26-7-8-27-28(20-26)37-21-36-27/h3-8,20,23-24H,2,9-19,21H2,1H3
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 0.0310n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50092959
PNG
(4-{1-[4-(4-Methoxy-benzenesulfonyl)-phenyl]-vinyl}...)
Show SMILES CCOC(=O)N1CCC(CC1)N1CCC(CC1)C(=C)c1ccc(cc1)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C28H36N2O5S/c1-4-35-28(31)30-19-15-24(16-20-30)29-17-13-23(14-18-29)21(2)22-5-9-26(10-6-22)36(32,33)27-11-7-25(34-3)8-12-27/h5-12,23-24H,2,4,13-20H2,1,3H3
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 0.0700n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095112
PNG
(4-{2-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phenyl]-[1,...)
Show SMILES CCOC(=O)N1CCC(CC1)N1CCC(CC1)C1(OCCO1)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H36N2O8S/c1-2-35-28(32)31-15-11-23(12-16-31)30-13-9-22(10-14-30)29(38-17-18-39-29)21-3-5-24(6-4-21)40(33,34)25-7-8-26-27(19-25)37-20-36-26/h3-8,19,22-23H,2,9-18,20H2,1H3
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 0.0730n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095106
PNG
(4-{2-[4-(4-Methoxy-benzenesulfonyl)-phenyl]-[1,3]d...)
Show SMILES CCOC(=O)N1CCC(CC1)N1CCC(CC1)C1(SCCS1)c1ccc(cc1)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C29H38N2O5S3/c1-3-36-28(32)31-18-14-24(15-19-31)30-16-12-23(13-17-30)29(37-20-21-38-29)22-4-8-26(9-5-22)39(33,34)27-10-6-25(35-2)7-11-27/h4-11,23-24H,3,12-21H2,1-2H3
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 0.110n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095114
PNG
(4-[4-(Benzo[1,3]dioxole-5-sulfonyl)-benzoyl]-[1,4'...)
Show SMILES CCOC(=O)N1CCC(CC1)N1CCC(CC1)C(=O)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H32N2O7S/c1-2-34-27(31)29-15-11-21(12-16-29)28-13-9-20(10-14-28)26(30)19-3-5-22(6-4-19)37(32,33)23-7-8-24-25(17-23)36-18-35-24/h3-8,17,20-21H,2,9-16,18H2,1H3
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 0.130n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50103771
PNG
((4-{2-[4-(4-Methoxy-benzenesulfonyl)-phenyl]-[1,3]...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1cccc2ccccc12
Show InChI InChI=1S/C37H40N2O6S/c1-43-31-11-15-33(16-12-31)46(41,42)32-13-9-28(10-14-32)37(44-25-26-45-37)29-17-21-38(22-18-29)30-19-23-39(24-20-30)36(40)35-8-4-6-27-5-2-3-7-34(27)35/h2-16,29-30H,17-26H2,1H3
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 0.140n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound against muscarinic acetylcholine receptor M2

Bioorg Med Chem Lett 11: 2311-4 (2001)


BindingDB Entry DOI: 10.7270/Q28S4P7Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095109
PNG
(4-{2-[4-(4-Methoxy-benzenesulfonyl)-phenyl]-[1,3]d...)
Show SMILES CCOC(=O)N1CCC(CC1)N1CCC(CC1)C1(OCCO1)c1ccc(cc1)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C29H38N2O7S/c1-3-36-28(32)31-18-14-24(15-19-31)30-16-12-23(13-17-30)29(37-20-21-38-29)22-4-8-26(9-5-22)39(33,34)27-10-6-25(35-2)7-11-27/h4-11,23-24H,3,12-21H2,1-2H3
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 0.160n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50103774
PNG
((5-Fluoro-naphthalen-1-yl)-(4-{2-[4-(4-methoxy-ben...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1cccc2c(F)cccc12
Show InChI InChI=1S/C37H39FN2O6S/c1-44-29-10-14-31(15-11-29)47(42,43)30-12-8-26(9-13-30)37(45-24-25-46-37)27-16-20-39(21-17-27)28-18-22-40(23-19-28)36(41)34-6-2-5-33-32(34)4-3-7-35(33)38/h2-15,27-28H,16-25H2,1H3
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 0.200n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound against muscarinic acetylcholine receptor M2

Bioorg Med Chem Lett 11: 2311-4 (2001)


BindingDB Entry DOI: 10.7270/Q28S4P7Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50103772
PNG
((5,7-Difluoro-naphthalen-1-yl)-(4-{2-[4-(4-methoxy...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1cccc2c(F)cc(F)cc12
Show InChI InChI=1S/C37H38F2N2O6S/c1-45-29-7-11-31(12-8-29)48(43,44)30-9-5-25(6-10-30)37(46-21-22-47-37)26-13-17-40(18-14-26)28-15-19-41(20-16-28)36(42)33-4-2-3-32-34(33)23-27(38)24-35(32)39/h2-12,23-24,26,28H,13-22H2,1H3
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 0.230n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound against Muscarinic acetylcholine receptor M2

Bioorg Med Chem Lett 11: 2311-4 (2001)


BindingDB Entry DOI: 10.7270/Q28S4P7Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50103767
PNG
((5,8-Difluoro-naphthalen-1-yl)-(4-{2-[4-(4-methoxy...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1cccc2c(F)ccc(F)c12
Show InChI InChI=1S/C37H38F2N2O6S/c1-45-28-7-11-30(12-8-28)48(43,44)29-9-5-25(6-10-29)37(46-23-24-47-37)26-15-19-40(20-16-26)27-17-21-41(22-18-27)36(42)32-4-2-3-31-33(38)13-14-34(39)35(31)32/h2-14,26-27H,15-24H2,1H3
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 0.290n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound against Muscarinic acetylcholine receptor M2

Bioorg Med Chem Lett 11: 2311-4 (2001)


BindingDB Entry DOI: 10.7270/Q28S4P7Z
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50256419
PNG
(CHEMBL480542 | N7-(2-(4-(2,4-difluorophenyl)pipera...)
Show SMILES CN(CCN1CCN(CC1)c1ccc(F)cc1F)c1cc2nc(nn2c(N)n1)-c1cnco1
Show InChI InChI=1S/C21H23F2N9O/c1-29(4-5-30-6-8-31(9-7-30)16-3-2-14(22)10-15(16)23)18-11-19-26-20(17-12-25-13-33-17)28-32(19)21(24)27-18/h2-3,10-13H,4-9H2,1H3,(H2,24,27)
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 0.300n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells

Bioorg Med Chem Lett 19: 967-71 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.075
BindingDB Entry DOI: 10.7270/Q2CC10KT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50256492
PNG
(CHEMBL480570 | N7-(2-(4-(2,4-difluorophenyl)pipera...)
Show SMILES CN(CCN1CCN(CC1)c1ccc(F)cc1F)c1cc2nc(nn2c(N)n1)-c1nccnc1C
Show InChI InChI=1S/C23H26F2N10/c1-15-21(28-6-5-27-15)22-29-20-14-19(30-23(26)35(20)31-22)32(2)7-8-33-9-11-34(12-10-33)18-4-3-16(24)13-17(18)25/h3-6,13-14H,7-12H2,1-2H3,(H2,26,30)
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 0.300n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells

Bioorg Med Chem Lett 19: 967-71 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.075
BindingDB Entry DOI: 10.7270/Q2CC10KT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50256362
PNG
(CHEMBL470942 | N7-(cyclopropylmethyl)-N7-(2-(4-(2,...)
Show SMILES Nc1nc(cc2nc(nn12)-c1ccco1)N(CCN1CCN(CC1)c1ccc(F)cc1F)CC1CC1
Show InChI InChI=1S/C25H28F2N8O/c26-18-5-6-20(19(27)14-18)33-10-7-32(8-11-33)9-12-34(16-17-3-4-17)22-15-23-29-24(21-2-1-13-36-21)31-35(23)25(28)30-22/h1-2,5-6,13-15,17H,3-4,7-12,16H2,(H2,28,30)
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 0.300n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells

Bioorg Med Chem Lett 19: 967-71 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.075
BindingDB Entry DOI: 10.7270/Q2CC10KT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50340052
PNG
(5-amino-2-benzyl-7-vinyl-2H-pyrazolo[4,3-e][1,2,4]...)
Show SMILES Nc1nc2n(C=C)ncc2c2nn(Cc3ccccc3)c(=O)n12
Show InChI InChI=1S/C15H13N7O/c1-2-20-12-11(8-17-20)13-19-21(9-10-6-4-3-5-7-10)15(23)22(13)14(16)18-12/h2-8H,1,9H2,(H2,16,18)
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 0.300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity against human adenosine A2A receptor

Bioorg Med Chem Lett 21: 2497-501 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.045
BindingDB Entry DOI: 10.7270/Q21Z44Q5
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50340051
PNG
(5-amino-2-(3-chlorobenzyl)-7-vinyl-2H-pyrazolo[4,3...)
Show SMILES Nc1nc2n(C=C)ncc2c2nn(Cc3cccc(Cl)c3)c(=O)n12
Show InChI InChI=1S/C15H12ClN7O/c1-2-21-12-11(7-18-21)13-20-22(15(24)23(13)14(17)19-12)8-9-4-3-5-10(16)6-9/h2-7H,1,8H2,(H2,17,19)
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 0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity against human adenosine A2A receptor

Bioorg Med Chem Lett 21: 2497-501 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.045
BindingDB Entry DOI: 10.7270/Q21Z44Q5
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50256300
PNG
(CHEMBL514939 | N7-(2-(4-(2,4-difluorophenyl)pipera...)
Show SMILES COCCN(CCN1CCN(CC1)c1ccc(F)cc1F)c1cc2nc(nn2c(N)n1)-c1ccco1
Show InChI InChI=1S/C24H28F2N8O2/c1-35-14-12-33(11-8-31-6-9-32(10-7-31)19-5-4-17(25)15-18(19)26)21-16-22-28-23(20-3-2-13-36-20)30-34(22)24(27)29-21/h2-5,13,15-16H,6-12,14H2,1H3,(H2,27,29)
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 0.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells

Bioorg Med Chem Lett 19: 967-71 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.075
BindingDB Entry DOI: 10.7270/Q2CC10KT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50340053
PNG
(11-amino-2-benzyl-4,5-dihydrobenzo[h][1,2,4]triazo...)
Show SMILES Nc1nc2-c3ccccc3CCc2c2nn(Cc3ccccc3)c(=O)n12
Show InChI InChI=1S/C20H17N5O/c21-19-22-17-15-9-5-4-8-14(15)10-11-16(17)18-23-24(20(26)25(18)19)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H2,21,22)
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 0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity against human adenosine A2A receptor

Bioorg Med Chem Lett 21: 2497-501 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.045
BindingDB Entry DOI: 10.7270/Q21Z44Q5
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50103773
PNG
((4-Fluoro-naphthalen-1-yl)-(4-{2-[4-(4-methoxy-ben...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1ccc(F)c2ccccc12
Show InChI InChI=1S/C37H39FN2O6S/c1-44-29-8-12-31(13-9-29)47(42,43)30-10-6-26(7-11-30)37(45-24-25-46-37)27-16-20-39(21-17-27)28-18-22-40(23-19-28)36(41)34-14-15-35(38)33-5-3-2-4-32(33)34/h2-15,27-28H,16-25H2,1H3
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 0.510n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for human Muscarinic acetylcholine receptor M2

J Med Chem 45: 5415-8 (2002)


BindingDB Entry DOI: 10.7270/Q2ST7P6N
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50103773
PNG
((4-Fluoro-naphthalen-1-yl)-(4-{2-[4-(4-methoxy-ben...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1ccc(F)c2ccccc12
Show InChI InChI=1S/C37H39FN2O6S/c1-44-29-8-12-31(13-9-29)47(42,43)30-10-6-26(7-11-30)37(45-24-25-46-37)27-16-20-39(21-17-27)28-18-22-40(23-19-28)36(41)34-14-15-35(38)33-5-3-2-4-32(33)34/h2-15,27-28H,16-25H2,1H3
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 0.510n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound against muscarinic acetylcholine receptor M2

Bioorg Med Chem Lett 11: 2311-4 (2001)


BindingDB Entry DOI: 10.7270/Q28S4P7Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50103768
PNG
((5-Bromo-naphthalen-1-yl)-(4-{2-[4-(4-methoxy-benz...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1cccc2c(Br)cccc12
Show InChI InChI=1S/C37H39BrN2O6S/c1-44-29-10-14-31(15-11-29)47(42,43)30-12-8-26(9-13-30)37(45-24-25-46-37)27-16-20-39(21-17-27)28-18-22-40(23-19-28)36(41)34-6-2-5-33-32(34)4-3-7-35(33)38/h2-15,27-28H,16-25H2,1H3
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 0.510n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound against muscarinic acetylcholine receptor M2

Bioorg Med Chem Lett 11: 2311-4 (2001)


BindingDB Entry DOI: 10.7270/Q28S4P7Z
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50256301
PNG
(2-(furan-2-yl)-N7-(2-(4-(4-(2-methoxyethoxy)phenyl...)
Show SMILES COCCOc1ccc(cc1)N1CCN(CCN(CCOC)c2cc3nc(nn3c(N)n2)-c2ccco2)CC1
Show InChI InChI=1S/C27H36N8O4/c1-36-17-15-34(24-20-25-29-26(23-4-3-16-39-23)31-35(25)27(28)30-24)14-11-32-9-12-33(13-10-32)21-5-7-22(8-6-21)38-19-18-37-2/h3-8,16,20H,9-15,17-19H2,1-2H3,(H2,28,30)
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 0.700n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells

Bioorg Med Chem Lett 19: 967-71 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.075
BindingDB Entry DOI: 10.7270/Q2CC10KT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50243660
PNG
(2-Furan-2-yl-7-[2-(7-nitro-1,2,4,5-tetrahydro-benz...)
Show SMILES Nc1nc2n(CCN3CCc4ccc(cc4CC3)[N+]([O-])=O)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C22H21N9O3/c23-22-26-20-17(21-25-19(27-30(21)22)18-2-1-11-34-18)13-24-29(20)10-9-28-7-5-14-3-4-16(31(32)33)12-15(14)6-8-28/h1-4,11-13H,5-10H2,(H2,23,26)
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 0.700n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor

Bioorg Med Chem Lett 18: 4204-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.069
BindingDB Entry DOI: 10.7270/Q2JS9Q7R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50256418
PNG
(3-(5-amino-7-((2-(4-(4-(2-methoxyethoxy)phenyl)pip...)
Show SMILES COCCOc1ccc(cc1)N1CCN(CCN(C)c2cc3nc(nn3c(N)n2)-c2cccc(c2)C#N)CC1
Show InChI InChI=1S/C28H33N9O2/c1-34(10-11-35-12-14-36(15-13-35)23-6-8-24(9-7-23)39-17-16-38-2)25-19-26-31-27(33-37(26)28(30)32-25)22-5-3-4-21(18-22)20-29/h3-9,18-19H,10-17H2,1-2H3,(H2,30,32)
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 0.700n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells

Bioorg Med Chem Lett 19: 967-71 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.075
BindingDB Entry DOI: 10.7270/Q2CC10KT
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095098
PNG
(4-{2-[4-(4-Methoxy-benzenesulfonyl)-phenyl]-[1,3]d...)
Show SMILES CCOC(=O)N1CCC(CC1)N1CCC(CC1)C1(OCCCO1)c1ccc(cc1)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C30H40N2O7S/c1-3-37-29(33)32-19-15-25(16-20-32)31-17-13-24(14-18-31)30(38-21-4-22-39-30)23-5-9-27(10-6-23)40(34,35)28-11-7-26(36-2)8-12-28/h5-12,24-25H,3-4,13-22H2,1-2H3
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 0.720n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50256363
PNG
(CHEMBL512337 | N7-(cyclopropylmethyl)-2-(furan-2-y...)
Show SMILES COCCOc1ccc(cc1)N1CCN(CCN(CC2CC2)c2cc3nc(nn3c(N)n2)-c2ccco2)CC1
Show InChI InChI=1S/C28H36N8O3/c1-37-17-18-38-23-8-6-22(7-9-23)34-13-10-33(11-14-34)12-15-35(20-21-4-5-21)25-19-26-30-27(24-3-2-16-39-24)32-36(26)28(29)31-25/h2-3,6-9,16,19,21H,4-5,10-15,17-18,20H2,1H3,(H2,29,31)
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 0.800n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells

Bioorg Med Chem Lett 19: 967-71 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.075
BindingDB Entry DOI: 10.7270/Q2CC10KT
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50103775
PNG
((6-Fluoro-naphthalen-1-yl)-(4-{2-[4-(4-methoxy-ben...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1cccc2cc(F)ccc12
Show InChI InChI=1S/C37H39FN2O6S/c1-44-31-8-12-33(13-9-31)47(42,43)32-10-5-27(6-11-32)37(45-23-24-46-37)28-15-19-39(20-16-28)30-17-21-40(22-18-30)36(41)35-4-2-3-26-25-29(38)7-14-34(26)35/h2-14,25,28,30H,15-24H2,1H3
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 0.810n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound against muscarinic acetylcholine receptor M2

Bioorg Med Chem Lett 11: 2311-4 (2001)


BindingDB Entry DOI: 10.7270/Q28S4P7Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095101
PNG
(4-{2-[4-(Benzo[1,3]dioxole-5-sulfinyl)-phenyl]-[1,...)
Show SMILES CCCS(=O)(=O)N1CCC(CC1)N1CCC(CC1)C1(SCCS1)c1ccc(cc1)S(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H38N2O5S4/c1-2-19-40(33,34)31-15-11-24(12-16-31)30-13-9-23(10-14-30)29(37-17-18-38-29)22-3-5-25(6-4-22)39(32)26-7-8-27-28(20-26)36-21-35-27/h3-8,20,23-24H,2,9-19,21H2,1H3
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 0.820n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095102
PNG
(4-{2-[4-(Benzo[1,3]dioxole-5-sulfinyl)-phenyl]-[1,...)
Show SMILES CCCS(=O)(=O)N1CCC(CC1)N1CCC(CC1)C1(OCCO1)c1ccc(cc1)S(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H38N2O7S2/c1-2-19-40(33,34)31-15-11-24(12-16-31)30-13-9-23(10-14-30)29(37-17-18-38-29)22-3-5-25(6-4-22)39(32)26-7-8-27-28(20-26)36-21-35-27/h3-8,20,23-24H,2,9-19,21H2,1H3
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 0.823n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50111346
PNG
((2-Amino-3-methyl-phenyl)-{4-[4-(3-chloro-benzenes...)
Show SMILES Cc1cccc(C(=O)N2CCC(CC2)N2CCC(Cc3ccc(cc3)S(=O)(=O)c3cccc(Cl)c3)CC2)c1N
Show InChI InChI=1S/C31H36ClN3O3S/c1-22-4-2-7-29(30(22)33)31(36)35-18-14-26(15-19-35)34-16-12-24(13-17-34)20-23-8-10-27(11-9-23)39(37,38)28-6-3-5-25(32)21-28/h2-11,21,24,26H,12-20,33H2,1H3
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 0.890n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for human Muscarinic acetylcholine receptor M2

J Med Chem 45: 5415-8 (2002)


BindingDB Entry DOI: 10.7270/Q2ST7P6N
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50256298
PNG
(CHEMBL473431 | N7-(2-(4-(2,4-difluorophenyl)pipera...)
Show SMILES CCN(CCN1CCN(CC1)c1ccc(F)cc1F)c1cc2nc(nn2c(N)n1)-c1ccco1
Show InChI InChI=1S/C23H26F2N8O/c1-2-31(10-7-30-8-11-32(12-9-30)18-6-5-16(24)14-17(18)25)20-15-21-27-22(19-4-3-13-34-19)29-33(21)23(26)28-20/h3-6,13-15H,2,7-12H2,1H3,(H2,26,28)
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 0.900n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells

Bioorg Med Chem Lett 19: 967-71 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.075
BindingDB Entry DOI: 10.7270/Q2CC10KT
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50111332
PNG
(CHEMBL276239 | [4-(4-Isopropylsulfanyl-benzyl)-[1,...)
Show SMILES CC(C)Sc1ccc(CC2CCN(CC2)C2CCN(CC2)C(=O)c2cccc3ccccc23)cc1
Show InChI InChI=1S/C31H38N2OS/c1-23(2)35-28-12-10-24(11-13-28)22-25-14-18-32(19-15-25)27-16-20-33(21-17-27)31(34)30-9-5-7-26-6-3-4-8-29(26)30/h3-13,23,25,27H,14-22H2,1-2H3
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 0.900n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for human Muscarinic acetylcholine receptor M2

J Med Chem 45: 5415-8 (2002)


BindingDB Entry DOI: 10.7270/Q2ST7P6N
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50103769
PNG
((8-Fluoro-naphthalen-1-yl)-(4-{2-[4-(4-methoxy-ben...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1cccc2cccc(F)c12
Show InChI InChI=1S/C37H39FN2O6S/c1-44-30-10-14-32(15-11-30)47(42,43)31-12-8-27(9-13-31)37(45-24-25-46-37)28-16-20-39(21-17-28)29-18-22-40(23-19-29)36(41)33-6-2-4-26-5-3-7-34(38)35(26)33/h2-15,28-29H,16-25H2,1H3
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 0.990n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound against Muscarinic acetylcholine receptor M2

Bioorg Med Chem Lett 11: 2311-4 (2001)


BindingDB Entry DOI: 10.7270/Q28S4P7Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095108
PNG
(CHEMBL91232 | [4-(Benzo[1,3]dioxole-5-sulfonyl)-ph...)
Show SMILES CCCS(=O)(=O)N1CCC(CC1)N1CCC(CC1)C(=O)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H34N2O7S2/c1-2-17-37(31,32)29-15-11-22(12-16-29)28-13-9-21(10-14-28)27(30)20-3-5-23(6-4-20)38(33,34)24-7-8-25-26(18-24)36-19-35-25/h3-8,18,21-22H,2,9-17,19H2,1H3
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 1n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50255989
PNG
(CHEMBL519271 | N7-(4-fluorophenethyl)-2-(furan-2-y...)
Show SMILES COCCN(CCc1ccc(F)cc1)c1cc2nc(nn2c(N)n1)-c1ccco1
Show InChI InChI=1S/C20H21FN6O2/c1-28-12-10-26(9-8-14-4-6-15(21)7-5-14)17-13-18-23-19(16-3-2-11-29-16)25-27(18)20(22)24-17/h2-7,11,13H,8-10,12H2,1H3,(H2,22,24)
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 1n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells

Bioorg Med Chem Lett 19: 967-71 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.075
BindingDB Entry DOI: 10.7270/Q2CC10KT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50152233
PNG
(CHEMBL363660 | N*7*-{2-[4-(2,4-Difluoro-phenyl)-pi...)
Show SMILES CN(CCN1CCN(CC1)c1ccc(F)cc1F)c1cc2nc(nn2c(N)n1)-c1ccco1
Show InChI InChI=1S/C22H24F2N8O/c1-29(6-7-30-8-10-31(11-9-30)17-5-4-15(23)13-16(17)24)19-14-20-26-21(18-3-2-12-33-18)28-32(20)22(25)27-19/h2-5,12-14H,6-11H2,1H3,(H2,25,27)
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 1n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells

Bioorg Med Chem Lett 19: 967-71 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.075
BindingDB Entry DOI: 10.7270/Q2CC10KT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50340057
PNG
(5-amino-2-benzyl-7-phenyl-[1,2,4]triazolo[4,3-c]py...)
Show SMILES Nc1nc(cc2nn(Cc3ccccc3)c(=O)n12)-c1ccccc1
Show InChI InChI=1S/C18H15N5O/c19-17-20-15(14-9-5-2-6-10-14)11-16-21-22(18(24)23(16)17)12-13-7-3-1-4-8-13/h1-11H,12H2,(H2,19,20)
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 1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity against human adenosine A2A receptor

Bioorg Med Chem Lett 21: 2497-501 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.045
BindingDB Entry DOI: 10.7270/Q21Z44Q5
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50169328
PNG
(5-{4-[3-(5-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-...)
Show SMILES COCCOc1ccc(cc1C#N)N1CCN(Cc2cccc(c2)-c2cc3nc(nn3c(N)n2)-c2ccco2)CC1
Show InChI InChI=1S/C30H30N8O3/c1-39-14-15-41-26-8-7-24(17-23(26)19-31)37-11-9-36(10-12-37)20-21-4-2-5-22(16-21)25-18-28-34-29(27-6-3-13-40-27)35-38(28)30(32)33-25/h2-8,13,16-18H,9-12,14-15,20H2,1H3,(H2,32,33)
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 1.10n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro ability to displace [3H]-SCH-58,261 from A2A adenosine receptor in Rat

Bioorg Med Chem Lett 15: 3670-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.086
BindingDB Entry DOI: 10.7270/Q279446R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50243661
PNG
(7-[2-(7-Bromo-1,2,4,5-tetrahydro-benzo[d]azepin-3-...)
Show SMILES Nc1nc2n(CCN3CCc4ccc(Br)cc4CC3)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C22H21BrN8O/c23-16-4-3-14-5-7-29(8-6-15(14)12-16)9-10-30-20-17(13-25-30)21-26-19(18-2-1-11-32-18)28-31(21)22(24)27-20/h1-4,11-13H,5-10H2,(H2,24,27)
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 1.10n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor

Bioorg Med Chem Lett 18: 4204-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.069
BindingDB Entry DOI: 10.7270/Q2JS9Q7R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095107
PNG
(4-{(4R,5R)-2-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phe...)
Show SMILES CCCS(=O)(=O)N1CCC(CC1)N1CCC(CC1)C1(O[C@H](C)[C@@H](C)O1)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C31H42N2O8S2/c1-4-19-42(34,35)33-17-13-26(14-18-33)32-15-11-25(12-16-32)31(40-22(2)23(3)41-31)24-5-7-27(8-6-24)43(36,37)28-9-10-29-30(20-28)39-21-38-29/h5-10,20,22-23,25-26H,4,11-19,21H2,1-3H3/t22-,23-/m1/s1
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 1.20n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50103770
PNG
((7-Fluoro-naphthalen-1-yl)-(4-{2-[4-(4-methoxy-ben...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1cccc2ccc(F)cc12
Show InChI InChI=1S/C37H39FN2O6S/c1-44-31-9-13-33(14-10-31)47(42,43)32-11-6-27(7-12-32)37(45-23-24-46-37)28-15-19-39(20-16-28)30-17-21-40(22-18-30)36(41)34-4-2-3-26-5-8-29(38)25-35(26)34/h2-14,25,28,30H,15-24H2,1H3
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 1.20n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound against muscarinic acetylcholine receptor M2

Bioorg Med Chem Lett 11: 2311-4 (2001)


BindingDB Entry DOI: 10.7270/Q28S4P7Z
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50256147
PNG
(7-(2-(4-(2,4-difluorophenyl)piperazin-1-yl)ethylth...)
Show SMILES Nc1nc(SCCN2CCN(CC2)c2ccc(F)cc2F)cc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C21H21F2N7OS/c22-14-3-4-16(15(23)12-14)29-7-5-28(6-8-29)9-11-32-19-13-18-25-20(17-2-1-10-31-17)27-30(18)21(24)26-19/h1-4,10,12-13H,5-9,11H2,(H2,24,26)
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 1.40n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells

Bioorg Med Chem Lett 19: 967-71 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.075
BindingDB Entry DOI: 10.7270/Q2CC10KT
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50103776
PNG
((6-Chloro-naphthalen-1-yl)-(4-{2-[4-(4-methoxy-ben...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1cccc2cc(Cl)ccc12
Show InChI InChI=1S/C37H39ClN2O6S/c1-44-31-8-12-33(13-9-31)47(42,43)32-10-5-27(6-11-32)37(45-23-24-46-37)28-15-19-39(20-16-28)30-17-21-40(22-18-30)36(41)35-4-2-3-26-25-29(38)7-14-34(26)35/h2-14,25,28,30H,15-24H2,1H3
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 1.40n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound against muscarinic acetylcholine receptor M2

Bioorg Med Chem Lett 11: 2311-4 (2001)


BindingDB Entry DOI: 10.7270/Q28S4P7Z
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50169314
PNG
(2-Furan-2-yl-7-pyridin-2-yl-[1,2,4]triazolo[1,5-c]...)
Show SMILES Nc1nc(cc2nc(nn12)-c1ccco1)-c1ccccn1
Show InChI InChI=1S/C14H10N6O/c15-14-17-10(9-4-1-2-6-16-9)8-12-18-13(19-20(12)14)11-5-3-7-21-11/h1-8H,(H2,15,17)
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 1.40n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro ability to displace [3H]-SCH-58,261 from A2A adenosine receptor in Rat

Bioorg Med Chem Lett 15: 3670-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.086
BindingDB Entry DOI: 10.7270/Q279446R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50243027
PNG
(2-Furan-2-yl-7-{2-[8-(2-methoxy-ethoxy)-3,4-dihydr...)
Show SMILES COCCOc1cccc2CCN(CCn3ncc4c3nc(N)n3nc(nc43)-c3ccco3)Cc12
Show InChI InChI=1S/C24H26N8O3/c1-33-12-13-35-19-5-2-4-16-7-8-30(15-18(16)19)9-10-31-22-17(14-26-31)23-27-21(20-6-3-11-34-20)29-32(23)24(25)28-22/h2-6,11,14H,7-10,12-13,15H2,1H3,(H2,25,28)
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 1.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor

Bioorg Med Chem Lett 18: 4204-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.069
BindingDB Entry DOI: 10.7270/Q2JS9Q7R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50256299
PNG
(CHEMBL473439 | N7-ethyl-2-(furan-2-yl)-N7-(2-(4-(4...)
Show SMILES CCN(CCN1CCN(CC1)c1ccc(OCCOC)cc1)c1cc2nc(nn2c(N)n1)-c1ccco1
Show InChI InChI=1S/C26H34N8O3/c1-3-32(23-19-24-28-25(22-5-4-16-37-22)30-34(24)26(27)29-23)13-10-31-11-14-33(15-12-31)20-6-8-21(9-7-20)36-18-17-35-2/h4-9,16,19H,3,10-15,17-18H2,1-2H3,(H2,27,29)
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 1.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells

Bioorg Med Chem Lett 19: 967-71 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.075
BindingDB Entry DOI: 10.7270/Q2CC10KT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50152231
PNG
(CHEMBL361687 | N*7*-{2-[4-(2,4-Difluoro-phenyl)-pi...)
Show SMILES Nc1nc(NCCN2CCN(CC2)c2ccc(F)cc2F)cc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C21H22F2N8O/c22-14-3-4-16(15(23)12-14)30-9-7-29(8-10-30)6-5-25-18-13-19-27-20(17-2-1-11-32-17)28-31(19)21(24)26-18/h1-4,11-13,25H,5-10H2,(H2,24,26)
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 1.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells

Bioorg Med Chem Lett 19: 967-71 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.075
BindingDB Entry DOI: 10.7270/Q2CC10KT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50256148
PNG
(2-(furan-2-yl)-7-(2-(4-(4-(2-methoxyethoxy)phenyl)...)
Show SMILES COCCOc1ccc(cc1)N1CCN(CCSc2cc3nc(nn3c(N)n2)-c2ccco2)CC1
Show InChI InChI=1S/C24H29N7O3S/c1-32-14-15-33-19-6-4-18(5-7-19)30-10-8-29(9-11-30)12-16-35-22-17-21-26-23(20-3-2-13-34-20)28-31(21)24(25)27-22/h2-7,13,17H,8-12,14-16H2,1H3,(H2,25,27)
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 1.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells

Bioorg Med Chem Lett 19: 967-71 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.075
BindingDB Entry DOI: 10.7270/Q2CC10KT
More data for this
Ligand-Target Pair
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