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Compile Data Set for Download or QSAR

Found 1235 hits with Last Name = 'arik' and Initial = 'l'   
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
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50156455
PNG
((R)-N-(4-(4,5-dihydro-1H-imidazol-2-yl)phenethyl)-...)
Show SMILES Clc1ccc(cc1Cl)S(=O)(=O)N1[C@H](CC(=O)NCCc2ccc(cc2)C2=NCCN2)C(=O)Nc2ccccc12 |r,t:27|
Show InChI InChI=1S/C27H25Cl2N5O4S/c28-20-10-9-19(15-21(20)29)39(37,38)34-23-4-2-1-3-22(23)33-27(36)24(34)16-25(35)30-12-11-17-5-7-18(8-6-17)26-31-13-14-32-26/h1-10,15,24H,11-14,16H2,(H,30,35)(H,31,32)(H,33,36)/t24-/m1/s1
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0.0340n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells by rapid filtration technique


Bioorg Med Chem Lett 18: 4477-81 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.055
BindingDB Entry DOI: 10.7270/Q2F76CCT
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50362366
PNG
(CHEMBL1939755)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1C=CNC(=O)[C@H]1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r,c:12|
Show InChI InChI=1S/C29H36N4O4S/c1-21-8-11-24(12-9-21)38(36,37)33-17-14-30-29(35)27(33)19-28(34)31-26-7-5-6-23-18-22(10-13-25(23)26)20-32-15-3-2-4-16-32/h8-14,17-18,26-27H,2-7,15-16,19-20H2,1H3,(H,30,35)(H,31,34)/t26-,27-/m1/s1
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0.0450n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells membrane after 90 mins by scintillation counting


Bioorg Med Chem Lett 22: 1061-7 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.112
BindingDB Entry DOI: 10.7270/Q22J6CB2
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202775
PNG
(8-(furan-2-yl)-3-(2-(4-(4-methoxyphenyl)piperazin-...)
Show SMILES COc1ccc(cc1)N1CCN(CCn2cnc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1S/C23H25N9O2/c1-33-17-6-4-16(5-7-17)30-11-8-29(9-12-30)10-13-31-15-25-19-21(31)27-23(24)32-22(19)26-20(28-32)18-3-2-14-34-18/h2-7,14-15H,8-13H2,1H3,(H2,24,27)
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0.100n/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 17: 1659-62 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.104
BindingDB Entry DOI: 10.7270/Q2RF5TPQ
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50272453
PNG
(2-((R)-1-(3,4-dichlorophenylsulfonyl)-3-oxo-1,2,3,...)
Show SMILES Clc1ccc(cc1Cl)S(=O)(=O)N1[C@H](CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc23)C(=O)Nc2ccccc12 |r|
Show InChI InChI=1S/C32H34Cl2N4O4S/c33-25-14-12-23(18-26(25)34)43(41,42)38-29-10-3-2-8-28(29)36-32(40)30(38)19-31(39)35-27-9-6-7-22-17-21(11-13-24(22)27)20-37-15-4-1-5-16-37/h2-3,8,10-14,17-18,27,30H,1,4-7,9,15-16,19-20H2,(H,35,39)(H,36,40)/t27-,30-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells by rapid filtration technique


Bioorg Med Chem Lett 18: 4477-81 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.055
BindingDB Entry DOI: 10.7270/Q2F76CCT
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50344100
PNG
(2-((2R)-1-((4-methylphenyl)sulfonyl)-3-oxo-2-piper...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCNC(=O)[C@H]1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r|
Show InChI InChI=1S/C29H38N4O4S/c1-21-8-11-24(12-9-21)38(36,37)33-17-14-30-29(35)27(33)19-28(34)31-26-7-5-6-23-18-22(10-13-25(23)26)20-32-15-3-2-4-16-32/h8-13,18,26-27H,2-7,14-17,19-20H2,1H3,(H,30,35)(H,31,34)/t26-,27-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human B1 receptor


J Med Chem 54: 7232-46 (2011)


Article DOI: 10.1021/jm200808v
BindingDB Entry DOI: 10.7270/Q28C9WP1
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50272452
PNG
(2-((R)-1-(3,4-dichlorophenylsulfonyl)-3-oxo-1,2,3,...)
Show SMILES Clc1ccc(cc1Cl)S(=O)(=O)N1[C@H](CC(=O)N[C@@H]2CCOc3cc(CN4CCCCC4)ccc23)C(=O)Nc2ccccc12 |r|
Show InChI InChI=1S/C31H32Cl2N4O5S/c32-23-11-9-21(17-24(23)33)43(40,41)37-27-7-3-2-6-26(27)35-31(39)28(37)18-30(38)34-25-12-15-42-29-16-20(8-10-22(25)29)19-36-13-4-1-5-14-36/h2-3,6-11,16-17,25,28H,1,4-5,12-15,18-19H2,(H,34,38)(H,35,39)/t25-,28-/m1/s1
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0.150n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells by rapid filtration technique


Bioorg Med Chem Lett 18: 4477-81 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.055
BindingDB Entry DOI: 10.7270/Q2F76CCT
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50344100
PNG
(2-((2R)-1-((4-methylphenyl)sulfonyl)-3-oxo-2-piper...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCNC(=O)[C@H]1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r|
Show InChI InChI=1S/C29H38N4O4S/c1-21-8-11-24(12-9-21)38(36,37)33-17-14-30-29(35)27(33)19-28(34)31-26-7-5-6-23-18-22(10-13-25(23)26)20-32-15-3-2-4-16-32/h8-13,18,26-27H,2-7,14-17,19-20H2,1H3,(H,30,35)(H,31,34)/t26-,27-/m1/s1
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0.160n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells membrane after 90 mins by scintillation counting


Bioorg Med Chem Lett 22: 1061-7 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.112
BindingDB Entry DOI: 10.7270/Q22J6CB2
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50272455
PNG
(2-((R)-3-oxo-1-(phenylsulfonyl)-1,2,3,4-tetrahydro...)
Show SMILES O=C(C[C@H]1N(c2ccccc2NC1=O)S(=O)(=O)c1ccccc1)N[C@@H]1CCOc2cc(CN3CCCCC3)ccc12 |r|
Show InChI InChI=1S/C31H34N4O5S/c36-30(32-25-15-18-40-29-19-22(13-14-24(25)29)21-34-16-7-2-8-17-34)20-28-31(37)33-26-11-5-6-12-27(26)35(28)41(38,39)23-9-3-1-4-10-23/h1,3-6,9-14,19,25,28H,2,7-8,15-18,20-21H2,(H,32,36)(H,33,37)/t25-,28-/m1/s1
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0.190n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells by rapid filtration technique


Bioorg Med Chem Lett 18: 4477-81 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.055
BindingDB Entry DOI: 10.7270/Q2F76CCT
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50362363
PNG
(CHEMBL1939758)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1C=CNC(=O)[C@H]1CC(=O)N[C@@H]1CCCc2cc(CN3CCCC3)ccc12 |r,c:12|
Show InChI InChI=1S/C28H34N4O4S/c1-20-7-10-23(11-8-20)37(35,36)32-16-13-29-28(34)26(32)18-27(33)30-25-6-4-5-22-17-21(9-12-24(22)25)19-31-14-2-3-15-31/h7-13,16-17,25-26H,2-6,14-15,18-19H2,1H3,(H,29,34)(H,30,33)/t25-,26-/m1/s1
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0.197n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells membrane after 90 mins by scintillation counting


Bioorg Med Chem Lett 22: 1061-7 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.112
BindingDB Entry DOI: 10.7270/Q22J6CB2
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50272456
PNG
(2-((R)-3-oxo-1-tosyl-1,2,3,4-tetrahydroquinoxalin-...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1[C@H](CC(=O)N[C@@H]2CCOc3cc(CN4CCCCC4)ccc23)C(=O)Nc2ccccc12 |r|
Show InChI InChI=1S/C32H36N4O5S/c1-22-9-12-24(13-10-22)42(39,40)36-28-8-4-3-7-27(28)34-32(38)29(36)20-31(37)33-26-15-18-41-30-19-23(11-14-25(26)30)21-35-16-5-2-6-17-35/h3-4,7-14,19,26,29H,2,5-6,15-18,20-21H2,1H3,(H,33,37)(H,34,38)/t26-,29-/m1/s1
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0.240n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells membrane after 90 mins by scintillation counting


Bioorg Med Chem Lett 22: 1061-7 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.112
BindingDB Entry DOI: 10.7270/Q22J6CB2
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50203205
PNG
((R)-3-(naphthalene-3-sulfonamido)-3-phenyl-N-((R)-...)
Show SMILES O=C(C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r|
Show InChI InChI=1S/C35H39N3O3S/c39-35(36-33-15-9-14-30-22-26(16-19-32(30)33)25-38-20-7-2-8-21-38)24-34(28-11-3-1-4-12-28)37-42(40,41)31-18-17-27-10-5-6-13-29(27)23-31/h1,3-6,10-13,16-19,22-23,33-34,37H,2,7-9,14-15,20-21,24-25H2,(H,36,39)/t33-,34-/m1/s1
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0.240n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D cells


J Med Chem 50: 607-10 (2007)


Article DOI: 10.1021/jm061224g
BindingDB Entry DOI: 10.7270/Q2KP81T0
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50272456
PNG
(2-((R)-3-oxo-1-tosyl-1,2,3,4-tetrahydroquinoxalin-...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1[C@H](CC(=O)N[C@@H]2CCOc3cc(CN4CCCCC4)ccc23)C(=O)Nc2ccccc12 |r|
Show InChI InChI=1S/C32H36N4O5S/c1-22-9-12-24(13-10-22)42(39,40)36-28-8-4-3-7-27(28)34-32(38)29(36)20-31(37)33-26-15-18-41-30-19-23(11-14-25(26)30)21-35-16-5-2-6-17-35/h3-4,7-14,19,26,29H,2,5-6,15-18,20-21H2,1H3,(H,33,37)(H,34,38)/t26-,29-/m1/s1
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0.240n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells by rapid filtration technique


Bioorg Med Chem Lett 18: 4477-81 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.055
BindingDB Entry DOI: 10.7270/Q2F76CCT
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50203205
PNG
((R)-3-(naphthalene-3-sulfonamido)-3-phenyl-N-((R)-...)
Show SMILES O=C(C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r|
Show InChI InChI=1S/C35H39N3O3S/c39-35(36-33-15-9-14-30-22-26(16-19-32(30)33)25-38-20-7-2-8-21-38)24-34(28-11-3-1-4-12-28)37-42(40,41)31-18-17-27-10-5-6-13-29(27)23-31/h1,3-6,10-13,16-19,22-23,33-34,37H,2,7-9,14-15,20-21,24-25H2,(H,36,39)/t33-,34-/m1/s1
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0.240n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAK from human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells


Bioorg Med Chem Lett 18: 4764-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.108
BindingDB Entry DOI: 10.7270/Q29C6X87
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))
BDBM50202777
PNG
(3-(2-(4-(4-chloro-2-fluorophenyl)piperazin-1-yl)et...)
Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccc(Cl)cc3F)cnc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C22H21ClFN9O/c23-14-3-4-16(15(24)12-14)31-8-5-30(6-9-31)7-10-32-13-26-18-20(32)28-22(25)33-21(18)27-19(29-33)17-2-1-11-34-17/h1-4,11-13H,5-10H2,(H2,25,28)
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0.300n/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 17: 1659-62 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.104
BindingDB Entry DOI: 10.7270/Q2RF5TPQ
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50355063
PNG
(CHEMBL1834619)
Show SMILES Cc1nn(-c2ccc(cn2)C(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc23)c(=O)c2c(Cl)cccc12 |r|
Show InChI InChI=1S/C31H32ClN5O2/c1-20-24-8-6-9-26(32)29(24)31(39)37(35-20)28-14-12-23(18-33-28)30(38)34-27-10-5-7-22-17-21(11-13-25(22)27)19-36-15-3-2-4-16-36/h6,8-9,11-14,17-18,27H,2-5,7,10,15-16,19H2,1H3,(H,34,38)/t27-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human B1 receptor


J Med Chem 54: 7232-46 (2011)


Article DOI: 10.1021/jm200808v
BindingDB Entry DOI: 10.7270/Q28C9WP1
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202771
PNG
(8-(furan-2-yl)-3-(2-(4-(4-(2-methoxyethoxy)-2-(tri...)
Show SMILES COCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(nc43)-c3ccco3)CC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C26H28F3N9O3/c1-39-13-14-40-17-4-5-19(18(15-17)26(27,28)29)36-9-6-35(7-10-36)8-11-37-16-31-21-23(37)33-25(30)38-24(21)32-22(34-38)20-3-2-12-41-20/h2-5,12,15-16H,6-11,13-14H2,1H3,(H2,30,33)
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0.400n/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 17: 1659-62 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.104
BindingDB Entry DOI: 10.7270/Q2RF5TPQ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202991
PNG
(7-(2-{4-[2-fluoro-4-(2-methoxy-ethoxy)-phenyl]-pip...)
Show SMILES COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(nc43)-c3ccco3)CC2)c(F)c1
Show InChI InChI=1S/C25H28FN9O3/c1-36-13-14-37-17-4-5-20(19(26)15-17)33-9-6-32(7-10-33)8-11-34-23-18(16-28-34)24-29-22(21-3-2-12-38-21)31-35(24)25(27)30-23/h2-5,12,15-16H,6-11,13-14H2,1H3,(H2,27,30)
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0.400n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 17: 1376-80 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.083
BindingDB Entry DOI: 10.7270/Q27H1J8J
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50209744
PNG
((R)-3-(4-fluorophenyl)-N-((R)-7-(piperidin-1-ylmet...)
Show SMILES Fc1ccc(cc1)[C@@H](CC(=O)N[C@@H]1CCOc2cc(CN3CCCCC3)ccc12)NS(=O)(=O)c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C31H33F4N3O4S/c32-24-10-8-22(9-11-24)28(37-43(40,41)25-6-4-5-23(18-25)31(33,34)35)19-30(39)36-27-13-16-42-29-17-21(7-12-26(27)29)20-38-14-2-1-3-15-38/h4-12,17-18,27-28,37H,1-3,13-16,19-20H2,(H,36,39)/t27-,28-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells


J Med Chem 50: 2200-12 (2007)


Article DOI: 10.1021/jm070055c
BindingDB Entry DOI: 10.7270/Q2MS3SG2
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202788
PNG
(3-(2-(4-(3-chlorophenyl)piperazin-1-yl)ethyl)-8-(f...)
Show SMILES Nc1nc2n(CCN3CCN(CC3)c3cccc(Cl)c3)cnc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C22H22ClN9O/c23-15-3-1-4-16(13-15)30-9-6-29(7-10-30)8-11-31-14-25-18-20(31)27-22(24)32-21(18)26-19(28-32)17-5-2-12-33-17/h1-5,12-14H,6-11H2,(H2,24,27)
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0.400n/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 17: 1659-62 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.104
BindingDB Entry DOI: 10.7270/Q2RF5TPQ
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50272450
PNG
(2-((R)-1-(3,4-dichlorophenylsulfonyl)-3-oxo-1,2,3,...)
Show SMILES CC(C)CNCc1ccc2[C@@H](CCOc2c1)NC(=O)C[C@H]1N(c2ccccc2NC1=O)S(=O)(=O)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C30H32Cl2N4O5S/c1-18(2)16-33-17-19-7-9-21-24(11-12-41-28(21)13-19)34-29(37)15-27-30(38)35-25-5-3-4-6-26(25)36(27)42(39,40)20-8-10-22(31)23(32)14-20/h3-10,13-14,18,24,27,33H,11-12,15-17H2,1-2H3,(H,34,37)(H,35,38)/t24-,27-/m1/s1
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0.440n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells by rapid filtration technique


Bioorg Med Chem Lett 18: 4477-81 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.055
BindingDB Entry DOI: 10.7270/Q2F76CCT
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50362361
PNG
(CHEMBL1939760)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1C=CNC(=O)[C@H]1CC(=O)N[C@@H]1CCCc2cc(CNCC(C)(C)C)ccc12 |r,c:12|
Show InChI InChI=1S/C29H38N4O4S/c1-20-8-11-23(12-9-20)38(36,37)33-15-14-31-28(35)26(33)17-27(34)32-25-7-5-6-22-16-21(10-13-24(22)25)18-30-19-29(2,3)4/h8-16,25-26,30H,5-7,17-19H2,1-4H3,(H,31,35)(H,32,34)/t25-,26-/m1/s1
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0.480n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells membrane after 90 mins by scintillation counting


Bioorg Med Chem Lett 22: 1061-7 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.112
BindingDB Entry DOI: 10.7270/Q22J6CB2
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202994
PNG
(7-{2-[4-(4-chloro-phenyl)-piperazin-1-yl]-ethyl}-2...)
Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccc(Cl)cc3)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C22H22ClN9O/c23-15-3-5-16(6-4-15)30-10-7-29(8-11-30)9-12-31-20-17(14-25-31)21-26-19(18-2-1-13-33-18)28-32(21)22(24)27-20/h1-6,13-14H,7-12H2,(H2,24,27)
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0.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 17: 1376-80 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.083
BindingDB Entry DOI: 10.7270/Q27H1J8J
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50252010
PNG
(2-Furan-2-yl-7-[2-(4'-methoxy-biphenyl-4-yl)-ethyl...)
Show SMILES COc1ccc(cc1)-c1ccc(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)cc1
Show InChI InChI=1S/C25H21N7O2/c1-33-19-10-8-18(9-11-19)17-6-4-16(5-7-17)12-13-31-23-20(15-27-31)24-28-22(21-3-2-14-34-21)30-32(24)25(26)29-23/h2-11,14-15H,12-13H2,1H3,(H2,26,29)
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0.5n/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: 4199-203 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.074
BindingDB Entry DOI: 10.7270/Q2X34X89
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
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50362362
PNG
(CHEMBL1939759)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1C=CNC(=O)[C@H]1CC(=O)N[C@@H]1CCCc2cc(CNC3CC3)ccc12 |r,c:12|
Show InChI InChI=1S/C27H32N4O4S/c1-18-5-10-22(11-6-18)36(34,35)31-14-13-28-27(33)25(31)16-26(32)30-24-4-2-3-20-15-19(7-12-23(20)24)17-29-21-8-9-21/h5-7,10-15,21,24-25,29H,2-4,8-9,16-17H2,1H3,(H,28,33)(H,30,32)/t24-,25-/m1/s1
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0.560n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells membrane after 90 mins by scintillation counting


Bioorg Med Chem Lett 22: 1061-7 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.112
BindingDB Entry DOI: 10.7270/Q22J6CB2
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50252063
PNG
(2-Furan-2-yl-7-{2-[4-(6-methyl-pyridin-3-yl)-pheny...)
Show SMILES Cc1ccc(cn1)-c1ccc(CCn2ncc3c4nc(nn4c(N)nc23)-c2ccco2)cc1
Show InChI InChI=1S/C24H20N8O/c1-15-4-7-18(13-26-15)17-8-5-16(6-9-17)10-11-31-22-19(14-27-31)23-28-21(20-3-2-12-33-20)30-32(23)24(25)29-22/h2-9,12-14H,10-11H2,1H3,(H2,25,29)
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0.600n/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: 4199-203 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.074
BindingDB Entry DOI: 10.7270/Q2X34X89
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50355057
PNG
(CHEMBL1834751)
Show SMILES Cc1nn(-c2ccc(cn2)C(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc23)c(=O)c2c(F)ccc(F)c12 |r|
Show InChI InChI=1S/C31H31F2N5O2/c1-19-28-24(32)11-12-25(33)29(28)31(40)38(36-19)27-13-9-22(17-34-27)30(39)35-26-7-5-6-21-16-20(8-10-23(21)26)18-37-14-3-2-4-15-37/h8-13,16-17,26H,2-7,14-15,18H2,1H3,(H,35,39)/t26-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human B1 receptor


J Med Chem 54: 7232-46 (2011)


Article DOI: 10.1021/jm200808v
BindingDB Entry DOI: 10.7270/Q28C9WP1
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50355062
PNG
(CHEMBL1834752)
Show SMILES Cc1nn(-c2ccc(cn2)C(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc23)c(=O)c2c(F)cccc12 |r|
Show InChI InChI=1S/C31H32FN5O2/c1-20-24-8-6-9-26(32)29(24)31(39)37(35-20)28-14-12-23(18-33-28)30(38)34-27-10-5-7-22-17-21(11-13-25(22)27)19-36-15-3-2-4-16-36/h6,8-9,11-14,17-18,27H,2-5,7,10,15-16,19H2,1H3,(H,34,38)/t27-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human B1 receptor


J Med Chem 54: 7232-46 (2011)


Article DOI: 10.1021/jm200808v
BindingDB Entry DOI: 10.7270/Q28C9WP1
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50203000
PNG
(7-(2-{4-[4-(2-cyclopropoxy-ethoxy)-phenyl]-piperaz...)
Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccc(OCCOC4CC4)cc3)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C27H31N9O3/c28-27-31-25-22(26-30-24(32-36(26)27)23-2-1-15-39-23)18-29-35(25)14-11-33-9-12-34(13-10-33)19-3-5-20(6-4-19)37-16-17-38-21-7-8-21/h1-6,15,18,21H,7-14,16-17H2,(H2,28,31)
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0.600n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 17: 1376-80 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.083
BindingDB Entry DOI: 10.7270/Q27H1J8J
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202998
PNG
(2-(4-{4-[2-(5-amino-2-furan-2-yl-pyrazolo[4,3-e][1...)
Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccc(OCCO)cc3)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C24H27N9O3/c25-24-28-22-19(23-27-21(29-33(23)24)20-2-1-14-36-20)16-26-32(22)12-9-30-7-10-31(11-8-30)17-3-5-18(6-4-17)35-15-13-34/h1-6,14,16,34H,7-13,15H2,(H2,25,28)
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0.600n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 17: 1376-80 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.083
BindingDB Entry DOI: 10.7270/Q27H1J8J
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202996
PNG
(7-{2-[4-(2-fluoro-phenyl)-piperazin-1-yl]-ethyl}-2...)
Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccccc3F)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C22H22FN9O/c23-16-4-1-2-5-17(16)30-10-7-29(8-11-30)9-12-31-20-15(14-25-31)21-26-19(18-6-3-13-33-18)28-32(21)22(24)27-20/h1-6,13-14H,7-12H2,(H2,24,27)
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0.600n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 17: 1376-80 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.083
BindingDB Entry DOI: 10.7270/Q27H1J8J
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202990
PNG
(2-(furan-2-yl)-7-(2-(4-(4-(2-methoxyethoxy)phenyl)...)
Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccc(F)cc3F)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C22H21F2N9O/c23-14-3-4-17(16(24)12-14)31-8-5-30(6-9-31)7-10-32-20-15(13-26-32)21-27-19(18-2-1-11-34-18)29-33(21)22(25)28-20/h1-4,11-13H,5-10H2,(H2,25,28)
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0.600n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 17: 1376-80 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.083
BindingDB Entry DOI: 10.7270/Q27H1J8J
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202989
PNG
(2-furan-2-yl-7-(2-{4-[4-(3-methoxy-propoxy)-phenyl...)
Show SMILES COCCCOc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1S/C26H31N9O3/c1-36-15-3-17-37-20-7-5-19(6-8-20)33-12-9-32(10-13-33)11-14-34-24-21(18-28-34)25-29-23(22-4-2-16-38-22)31-35(25)26(27)30-24/h2,4-8,16,18H,3,9-15,17H2,1H3,(H2,27,30)
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0.600n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 17: 1376-80 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.083
BindingDB Entry DOI: 10.7270/Q27H1J8J
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202985
PNG
(2-furan-2-yl-7-{2-[4-(2,3,4-trifluoro-phenyl)-pipe...)
Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccc(F)c(F)c3F)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C22H20F3N9O/c23-14-3-4-15(18(25)17(14)24)32-8-5-31(6-9-32)7-10-33-20-13(12-27-33)21-28-19(16-2-1-11-35-16)30-34(21)22(26)29-20/h1-4,11-12H,5-10H2,(H2,26,29)
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0.600n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 17: 1376-80 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.083
BindingDB Entry DOI: 10.7270/Q27H1J8J
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
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
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50272449
PNG
(2-((R)-1-(3,4-dichlorophenylsulfonyl)-3-oxo-1,2,3,...)
Show SMILES CC(C)NCc1ccc2[C@@H](CCOc2c1)NC(=O)C[C@H]1N(c2ccccc2NC1=O)S(=O)(=O)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C29H30Cl2N4O5S/c1-17(2)32-16-18-7-9-20-23(11-12-40-27(20)13-18)33-28(36)15-26-29(37)34-24-5-3-4-6-25(24)35(26)41(38,39)19-8-10-21(30)22(31)14-19/h3-10,13-14,17,23,26,32H,11-12,15-16H2,1-2H3,(H,33,36)(H,34,37)/t23-,26-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells by rapid filtration technique


Bioorg Med Chem Lett 18: 4477-81 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.055
BindingDB Entry DOI: 10.7270/Q2F76CCT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202779
PNG
(3-(2-(4-(2,4-difluorophenyl)piperazin-1-yl)ethyl)-...)
Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccc(F)cc3F)cnc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C22H21F2N9O/c23-14-3-4-16(15(24)12-14)31-8-5-30(6-9-31)7-10-32-13-26-18-20(32)28-22(25)33-21(18)27-19(29-33)17-2-1-11-34-17/h1-4,11-13H,5-10H2,(H2,25,28)
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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 17: 1659-62 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.104
BindingDB Entry DOI: 10.7270/Q2RF5TPQ
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50203200
PNG
((R)-3-(naphthalene-7-sulfonamido)-3-phenyl-N-((R)-...)
Show SMILES O=C(C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)N[C@@H]1CCOc2cc(CN3CCCCC3)ccc12
Show InChI InChI=1S/C34H37N3O4S/c38-34(35-31-17-20-41-33-21-25(13-16-30(31)33)24-37-18-7-2-8-19-37)23-32(27-10-3-1-4-11-27)36-42(39,40)29-15-14-26-9-5-6-12-28(26)22-29/h1,3-6,9-16,21-22,31-32,36H,2,7-8,17-20,23-24H2,(H,35,38)/t31-,32-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells


J Med Chem 50: 2200-12 (2007)


Article DOI: 10.1021/jm070055c
BindingDB Entry DOI: 10.7270/Q2MS3SG2
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202790
PNG
(8-(furan-2-yl)-3-(2-(4-(4-(2-methoxyethoxy)phenyl)...)
Show SMILES COCCOc1ccc(cc1)C1CCN(CCn2cnc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1S/C26H30N8O3/c1-35-15-16-36-20-6-4-18(5-7-20)19-8-10-32(11-9-19)12-13-33-17-28-22-24(33)30-26(27)34-25(22)29-23(31-34)21-3-2-14-37-21/h2-7,14,17,19H,8-13,15-16H2,1H3,(H2,27,30)
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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 17: 1659-62 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.104
BindingDB Entry DOI: 10.7270/Q2RF5TPQ
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50322858
PNG
((R)-3-phenyl-N-((R)-6-(3-(pyrrolidin-1-yl)prop-1-e...)
Show SMILES FC(F)(F)c1cccc(c1)S(=O)(=O)N[C@H](CC(=O)N[C@@H]1CCCc2cc(ccc12)C(=C)CN1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C33H36F3N3O3S/c1-23(22-39-17-5-6-18-39)25-15-16-29-26(19-25)11-7-14-30(29)37-32(40)21-31(24-9-3-2-4-10-24)38-43(41,42)28-13-8-12-27(20-28)33(34,35)36/h2-4,8-10,12-13,15-16,19-20,30-31,38H,1,5-7,11,14,17-18,21-22H2,(H,37,40)/t30-,31-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]Lys-desArg9-BK from human bradykinin B1 receptor


Bioorg Med Chem Lett 20: 4593-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.010
BindingDB Entry DOI: 10.7270/Q25Q4W88
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50203200
PNG
((R)-3-(naphthalene-7-sulfonamido)-3-phenyl-N-((R)-...)
Show SMILES O=C(C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)N[C@@H]1CCOc2cc(CN3CCCCC3)ccc12
Show InChI InChI=1S/C34H37N3O4S/c38-34(35-31-17-20-41-33-21-25(13-16-30(31)33)24-37-18-7-2-8-19-37)23-32(27-10-3-1-4-11-27)36-42(39,40)29-15-14-26-9-5-6-12-28(26)22-29/h1,3-6,9-16,21-22,31-32,36H,2,7-8,17-20,23-24H2,(H,35,38)/t31-,32-/m1/s1
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0.770n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D cells


J Med Chem 50: 607-10 (2007)


Article DOI: 10.1021/jm061224g
BindingDB Entry DOI: 10.7270/Q2KP81T0
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202769
PNG
(3-(2-(4-(2-fluoro-4-(2-methoxyethoxy)phenyl)pipera...)
Show SMILES COCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(nc43)-c3ccco3)CC2)c(F)c1
Show InChI InChI=1S/C25H28FN9O3/c1-36-13-14-37-17-4-5-19(18(26)15-17)33-9-6-32(7-10-33)8-11-34-16-28-21-23(34)30-25(27)35-24(21)29-22(31-35)20-3-2-12-38-20/h2-5,12,15-16H,6-11,13-14H2,1H3,(H2,27,30)
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0.800n/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 17: 1659-62 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.104
BindingDB Entry DOI: 10.7270/Q2RF5TPQ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50203001
PNG
(1-(4-{4-[2-(5-amino-2-furan-2-yl-pyrazolo[4,3-e][1...)
Show SMILES CC(=O)COc1ccc(cc1)N1CCN(CCn2ncc3c4nc(nn4c(N)nc23)-c2ccco2)CC1
Show InChI InChI=1S/C25H27N9O3/c1-17(35)16-37-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(15-27-33)24-28-22(21-3-2-14-36-21)30-34(24)25(26)29-23/h2-7,14-15H,8-13,16H2,1H3,(H2,26,29)
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0.800n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 17: 1376-80 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.083
BindingDB Entry DOI: 10.7270/Q27H1J8J
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
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202783
PNG
(3-(2-(4-(5-chloropyridin-2-yl)piperazin-1-yl)ethyl...)
Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccc(Cl)cn3)cnc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C21H21ClN10O/c22-14-3-4-16(24-12-14)30-8-5-29(6-9-30)7-10-31-13-25-17-19(31)27-21(23)32-20(17)26-18(28-32)15-2-1-11-33-15/h1-4,11-13H,5-10H2,(H2,23,27)
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0.900n/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 17: 1659-62 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.104
BindingDB Entry DOI: 10.7270/Q2RF5TPQ
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
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