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Compile Data Set for Download or QSAR

Found 722 hits with Last Name = 'lerpiniere' and Initial = 'j'   
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
Substance-P receptor


(Homo sapiens (Human))
BDBM50066165
PNG
(2-({(S)-2-[(S)-1-(Benzyl-methyl-carbamoyl)-2-napht...)
Show SMILES COC(=O)c1ccccc1NC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N(C)Cc1ccccc1
Show InChI InChI=1S/C35H36N4O5/c1-38(23-24-11-4-3-5-12-24)33(41)30(22-25-18-19-26-13-6-7-14-27(26)21-25)36-32(40)31-17-10-20-39(31)35(43)37-29-16-9-8-15-28(29)34(42)44-2/h3-9,11-16,18-19,21,30-31H,10,17,20,22-23H2,1-2H3,(H,36,40)(H,37,43)/t30-,31-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066230
PNG
((S)-1-[N-(2-Chloro-benzyl)-carbamimidoyl]-pyrrolid...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(N)=NCc1ccccc1Cl |w:33.37|
Show InChI InChI=1S/C34H36ClN5O2/c1-39(23-24-10-3-2-4-11-24)33(42)30(21-25-17-18-26-12-5-6-13-27(26)20-25)38-32(41)31-16-9-19-40(31)34(36)37-22-28-14-7-8-15-29(28)35/h2-8,10-15,17-18,20,30-31H,9,16,19,21-23H2,1H3,(H2,36,37)(H,38,41)/t30-,31-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50254012
PNG
(3-(4-Amino-3-fluorobenzyl)-7-(2-furyl)-3H-[1,2,3]t...)
Show SMILES Nc1nc(-c2ccco2)c2nnn(Cc3ccc(N)c(F)c3)c2n1
Show InChI InChI=1S/C15H12FN7O/c16-9-6-8(3-4-10(9)17)7-23-14-13(21-22-23)12(19-15(18)20-14)11-2-1-5-24-11/h1-6H,7,17H2,(H2,18,19,20)
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0.700n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066170
PNG
((S)-1-(2-Chloro-benzylthiocarbamoyl)-pyrrolidine-2...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
Show InChI InChI=1S/C34H35ClN4O2S/c1-38(23-24-10-3-2-4-11-24)33(41)30(21-25-17-18-26-12-5-6-13-27(26)20-25)37-32(40)31-16-9-19-39(31)34(42)36-22-28-14-7-8-15-29(28)35/h2-8,10-15,17-18,20,30-31H,9,16,19,21-23H2,1H3,(H,36,42)(H,37,40)/t30-,31-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066200
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1cccc(F)c1
Show InChI InChI=1S/C33H33FN4O3/c1-37(22-23-9-3-2-4-10-23)32(40)29(20-24-16-17-25-11-5-6-12-26(25)19-24)36-31(39)30-15-8-18-38(30)33(41)35-28-14-7-13-27(34)21-28/h2-7,9-14,16-17,19,21,29-30H,8,15,18,20,22H2,1H3,(H,35,41)(H,36,39)/t29-,30-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066179
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1C(N)=O
Show InChI InChI=1S/C34H35N5O4/c1-38(22-23-10-3-2-4-11-23)33(42)29(21-24-17-18-25-12-5-6-13-26(25)20-24)36-32(41)30-16-9-19-39(30)34(43)37-28-15-8-7-14-27(28)31(35)40/h2-8,10-15,17-18,20,29-30H,9,16,19,21-22H2,1H3,(H2,35,40)(H,36,41)(H,37,43)/t29-,30-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066198
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1
Show InChI InChI=1S/C33H34N4O3/c1-36(23-24-11-4-2-5-12-24)32(39)29(22-25-18-19-26-13-8-9-14-27(26)21-25)35-31(38)30-17-10-20-37(30)33(40)34-28-15-6-3-7-16-28/h2-9,11-16,18-19,21,29-30H,10,17,20,22-23H2,1H3,(H,34,40)(H,35,38)/t29-,30-/m0/s1
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0.880n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50377556
PNG
(CHEMBL411034)
Show SMILES Nc1nc(-c2ccco2)c2ncn(C(=O)NCc3ccccc3Cl)c2n1
Show InChI InChI=1S/C17H13ClN6O2/c18-11-5-2-1-4-10(11)8-20-17(25)24-9-21-14-13(12-6-3-7-26-12)22-16(19)23-15(14)24/h1-7,9H,8H2,(H,20,25)(H2,19,22,23)
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1n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2924-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.072
BindingDB Entry DOI: 10.7270/Q23779KZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50377557
PNG
(CHEMBL264432)
Show SMILES Cc1ccc(CNC(=O)n2cnc3c(nc(N)nc23)-c2ccco2)cc1
Show InChI InChI=1S/C18H16N6O2/c1-11-4-6-12(7-5-11)9-20-18(25)24-10-21-15-14(13-3-2-8-26-13)22-17(19)23-16(15)24/h2-8,10H,9H2,1H3,(H,20,25)(H2,19,22,23)
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1n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2924-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.072
BindingDB Entry DOI: 10.7270/Q23779KZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50377558
PNG
(CHEMBL429144)
Show SMILES Nc1nc(-c2ccco2)c2ncn(C(=O)NCc3ccc(F)cc3)c2n1
Show InChI InChI=1S/C17H13FN6O2/c18-11-5-3-10(4-6-11)8-20-17(25)24-9-21-14-13(12-2-1-7-26-12)22-16(19)23-15(14)24/h1-7,9H,8H2,(H,20,25)(H2,19,22,23)
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1n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2924-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.072
BindingDB Entry DOI: 10.7270/Q23779KZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50239036
PNG
(2-amino-N-benzyl-6-(furan-2-yl)-9H-purine-9-carbox...)
Show SMILES Nc1nc(-c2ccco2)c2ncn(C(=O)NCc3ccccc3)c2n1
Show InChI InChI=1S/C17H14N6O2/c18-16-21-13(12-7-4-8-25-12)14-15(22-16)23(10-20-14)17(24)19-9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,19,24)(H2,18,21,22)
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1n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2924-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.072
BindingDB Entry DOI: 10.7270/Q23779KZ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066193
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES COCc1ccccc1NC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N(C)Cc1ccccc1
Show InChI InChI=1S/C35H38N4O4/c1-38(23-25-11-4-3-5-12-25)34(41)31(22-26-18-19-27-13-6-7-14-28(27)21-26)36-33(40)32-17-10-20-39(32)35(42)37-30-16-9-8-15-29(30)24-43-2/h3-9,11-16,18-19,21,31-32H,10,17,20,22-24H2,1-2H3,(H,36,40)(H,37,42)/t31-,32-/m0/s1
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1n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50377543
PNG
(CHEMBL260146)
Show SMILES Nc1nc(-c2ccco2)c2cnn(C(=O)NCc3ccccc3)c2n1
Show InChI InChI=1S/C17H14N6O2/c18-16-21-14(13-7-4-8-25-13)12-10-20-23(15(12)22-16)17(24)19-9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,19,24)(H2,18,21,22)
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1n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2924-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.072
BindingDB Entry DOI: 10.7270/Q23779KZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50377566
PNG
(CHEMBL259049)
Show SMILES Cc1cccc(CNC(=O)n2cnc3c(nc(N)nc23)-c2ccco2)c1
Show InChI InChI=1S/C18H16N6O2/c1-11-4-2-5-12(8-11)9-20-18(25)24-10-21-15-14(13-6-3-7-26-13)22-17(19)23-16(15)24/h2-8,10H,9H2,1H3,(H,20,25)(H2,19,22,23)
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1n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2924-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.072
BindingDB Entry DOI: 10.7270/Q23779KZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50377567
PNG
(CHEMBL409915)
Show SMILES Nc1nc(-c2ccco2)c2ncn(C(=O)NCc3cccs3)c2n1
Show InChI InChI=1S/C15H12N6O2S/c16-14-19-11(10-4-1-5-23-10)12-13(20-14)21(8-18-12)15(22)17-7-9-3-2-6-24-9/h1-6,8H,7H2,(H,17,22)(H2,16,19,20)
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1n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2924-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.072
BindingDB Entry DOI: 10.7270/Q23779KZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50254353
PNG
(3-(4-Amino-3-ethylbenzyl)-7-(2-furyl)-3H-[1,2,3]tr...)
Show SMILES CCc1cc(Cn2nnc3c(nc(N)nc23)-c2ccco2)ccc1N
Show InChI InChI=1S/C17H17N7O/c1-2-11-8-10(5-6-12(11)18)9-24-16-15(22-23-24)14(20-17(19)21-16)13-4-3-7-25-13/h3-8H,2,9,18H2,1H3,(H2,19,20,21)
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1n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50377538
PNG
(CHEMBL257757)
Show SMILES Nc1nc(-c2ccco2)c2cnn(Cc3cccc(Cl)c3)c2n1
Show InChI InChI=1S/C16H12ClN5O/c17-11-4-1-3-10(7-11)9-22-15-12(8-19-22)14(20-16(18)21-15)13-5-2-6-23-13/h1-8H,9H2,(H2,18,20,21)
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1n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2924-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.072
BindingDB Entry DOI: 10.7270/Q23779KZ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066238
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1C#N
Show InChI InChI=1S/C34H33N5O3/c1-38(23-24-10-3-2-4-11-24)33(41)30(21-25-17-18-26-12-5-6-13-27(26)20-25)36-32(40)31-16-9-19-39(31)34(42)37-29-15-8-7-14-28(29)22-35/h2-8,10-15,17-18,20,30-31H,9,16,19,21,23H2,1H3,(H,36,40)(H,37,42)/t30-,31-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066174
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C34H33N5O3/c1-38(23-25-8-3-2-4-9-25)33(41)30(21-26-13-16-27-10-5-6-11-28(27)20-26)37-32(40)31-12-7-19-39(31)34(42)36-29-17-14-24(22-35)15-18-29/h2-6,8-11,13-18,20,30-31H,7,12,19,21,23H2,1H3,(H,36,42)(H,37,40)/t30-,31-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50254398
PNG
(7-(2-Furyl)-3-(5-indolylmethyl)-3H-[1,2,3]triazolo...)
Show SMILES Nc1nc(-c2ccco2)c2nnn(Cc3ccc4[nH]ccc4c3)c2n1
Show InChI InChI=1S/C17H13N7O/c18-17-20-14(13-2-1-7-25-13)15-16(21-17)24(23-22-15)9-10-3-4-12-11(8-10)5-6-19-12/h1-8,19H,9H2,(H2,18,20,21)
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1.10n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50377502
PNG
(CHEMBL406315)
Show SMILES CN(C)c1nc(-c2nc(C)cs2)c2sccc2n1
Show InChI InChI=1S/C12H12N4S2/c1-7-6-18-11(13-7)9-10-8(4-5-17-10)14-12(15-9)16(2)3/h4-6H,1-3H3
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1.30n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2920-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.076
BindingDB Entry DOI: 10.7270/Q270829P
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50254013
PNG
(3-(4-Amino-3-methylbenzyl)-7-(2-furyl)-3H-[1,2,3]t...)
Show SMILES Cc1cc(Cn2nnc3c(nc(N)nc23)-c2ccco2)ccc1N
Show InChI InChI=1S/C16H15N7O/c1-9-7-10(4-5-11(9)17)8-23-15-14(21-22-23)13(19-16(18)20-15)12-3-2-6-24-12/h2-7H,8,17H2,1H3,(H2,18,19,20)
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1.30n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50238959
PNG
(2-isopropyl-4-(thiazol-2-yl)thieno[3,2-d]pyrimidin...)
Show SMILES CC(C)c1nc(-c2nccs2)c2sccc2n1
Show InChI InChI=1S/C12H11N3S2/c1-7(2)11-14-8-3-5-16-10(8)9(15-11)12-13-4-6-17-12/h3-7H,1-2H3
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1.40n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2920-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.076
BindingDB Entry DOI: 10.7270/Q270829P
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50254009
PNG
(3-(4-Aminobenzyl)-7-(2-furyl)-3H-[1,2,3]triazolo[4...)
Show SMILES Nc1ccc(Cn2nnc3c(nc(N)nc23)-c2ccco2)cc1
Show InChI InChI=1S/C15H13N7O/c16-10-5-3-9(4-6-10)8-22-14-13(20-21-22)12(18-15(17)19-14)11-2-1-7-23-11/h1-7H,8,16H2,(H2,17,18,19)
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1.5n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50254354
PNG
(3-(4-Amino-3-isopropylbenzyl)-7-(2-furyl)-3H-[1,2,...)
Show SMILES CC(C)c1cc(Cn2nnc3c(nc(N)nc23)-c2ccco2)ccc1N
Show InChI InChI=1S/C18H19N7O/c1-10(2)12-8-11(5-6-13(12)19)9-25-17-16(23-24-25)15(21-18(20)22-17)14-4-3-7-26-14/h3-8,10H,9,19H2,1-2H3,(H2,20,21,22)
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1.5n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50377492
PNG
(CHEMBL407650)
Show SMILES CCc1nc(-c2nccs2)c2sccc2n1
Show InChI InChI=1S/C11H9N3S2/c1-2-8-13-7-3-5-15-10(7)9(14-8)11-12-4-6-16-11/h3-6H,2H2,1H3
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1.60n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2920-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.076
BindingDB Entry DOI: 10.7270/Q270829P
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50254355
PNG
(3-(4-Amino-3-hydroxybenzyl)-7-(2-furyl)-3H-[1,2,3]...)
Show SMILES Nc1nc(-c2ccco2)c2nnn(Cc3ccc(N)c(O)c3)c2n1
Show InChI InChI=1S/C15H13N7O2/c16-9-4-3-8(6-10(9)23)7-22-14-13(20-21-22)12(18-15(17)19-14)11-2-1-5-24-11/h1-6,23H,7,16H2,(H2,17,18,19)
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1.60n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50254356
PNG
(7-(2-Furyl)-3-(4-(N-methylamino)benzyl)-3H-[1,2,3]...)
Show SMILES CNc1ccc(Cn2nnc3c(nc(N)nc23)-c2ccco2)cc1
Show InChI InChI=1S/C16H15N7O/c1-18-11-6-4-10(5-7-11)9-23-15-14(21-22-23)13(19-16(17)20-15)12-3-2-8-24-12/h2-8,18H,9H2,1H3,(H2,17,19,20)
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1.60n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066211
PNG
((S)-1-(2-Chloro-benzylthiocarbamoyl)-pyrrolidine-2...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)N(C)C(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
Show InChI InChI=1S/C35H37ClN4O2S/c1-38(24-25-11-4-3-5-12-25)33(41)32(22-26-18-19-27-13-6-7-14-28(27)21-26)39(2)34(42)31-17-10-20-40(31)35(43)37-23-29-15-8-9-16-30(29)36/h3-9,11-16,18-19,21,31-32H,10,17,20,22-24H2,1-2H3,(H,37,43)/t31-,32-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066197
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1CO
Show InChI InChI=1S/C34H36N4O4/c1-37(22-24-10-3-2-4-11-24)33(41)30(21-25-17-18-26-12-5-6-13-27(26)20-25)35-32(40)31-16-9-19-38(31)34(42)36-29-15-8-7-14-28(29)23-39/h2-8,10-15,17-18,20,30-31,39H,9,16,19,21-23H2,1H3,(H,35,40)(H,36,42)/t30-,31-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50294501
PNG
(2-amino-6-(furan-2-yl)-N-((6-(methoxymethyl)pyridi...)
Show SMILES COCc1cccc(CNC(=O)c2cc(nc(N)n2)-c2ccco2)n1
Show InChI InChI=1S/C17H17N5O3/c1-24-10-12-5-2-4-11(20-12)9-19-16(23)14-8-13(21-17(18)22-14)15-6-3-7-25-15/h2-8H,9-10H2,1H3,(H,19,23)(H2,18,21,22)
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1.70n/an/an/an/an/an/an/an/a



Vernalis (R+D) Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor


Bioorg Med Chem Lett 19: 2664-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.142
BindingDB Entry DOI: 10.7270/Q2RF5V1M
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50254004
PNG
(7-(2-Furyl)-3-(3-methoxybenzyl)-3H-[1,2,3]triazolo...)
Show SMILES COc1cccc(Cn2nnc3c(nc(N)nc23)-c2ccco2)c1
Show InChI InChI=1S/C16H14N6O2/c1-23-11-5-2-4-10(8-11)9-22-15-14(20-21-22)13(18-16(17)19-15)12-6-3-7-24-12/h2-8H,9H2,1H3,(H2,17,18,19)
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1.80n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50254295
PNG
(3-Benzyl-7-(2-furyl)-3H-[1,2,3]triazolo[4,5-d]pyri...)
Show SMILES Nc1nc(-c2ccco2)c2nnn(Cc3ccccc3)c2n1
Show InChI InChI=1S/C15H12N6O/c16-15-17-12(11-7-4-8-22-11)13-14(18-15)21(20-19-13)9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,16,17,18)
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1.90n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50254300
PNG
(3-(2,6-Difluorobenzyl)-7-(2-furyl)-3H-[1,2,3]triaz...)
Show SMILES Nc1nc(-c2ccco2)c2nnn(Cc3c(F)cccc3F)c2n1
Show InChI InChI=1S/C15H10F2N6O/c16-9-3-1-4-10(17)8(9)7-23-14-13(21-22-23)12(19-15(18)20-14)11-5-2-6-24-11/h1-6H,7H2,(H2,18,19,20)
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1.90n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50253994
PNG
(7-(2-Furyl)-3-(3-thienylmethyl)-3H-[1,2,3]triazolo...)
Show SMILES Nc1nc(-c2ccco2)c2nnn(Cc3ccsc3)c2n1
Show InChI InChI=1S/C13H10N6OS/c14-13-15-10(9-2-1-4-20-9)11-12(16-13)19(18-17-11)6-8-3-5-21-7-8/h1-5,7H,6H2,(H2,14,15,16)
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1.90n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50377561
PNG
(CHEMBL409682)
Show SMILES C[C@H](NC(=O)n1cnc2c(nc(N)nc12)-c1ccco1)c1ccccc1
Show InChI InChI=1S/C18H16N6O2/c1-11(12-6-3-2-4-7-12)21-18(25)24-10-20-15-14(13-8-5-9-26-13)22-17(19)23-16(15)24/h2-11H,1H3,(H,21,25)(H2,19,22,23)/t11-/m0/s1
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2n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2924-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.072
BindingDB Entry DOI: 10.7270/Q23779KZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50254298
PNG
(3-(2,4-Difluorobenzyl)-7-(2-furyl)-3H-[1,2,3]triaz...)
Show SMILES Nc1nc(-c2ccco2)c2nnn(Cc3ccc(F)cc3F)c2n1
Show InChI InChI=1S/C15H10F2N6O/c16-9-4-3-8(10(17)6-9)7-23-14-13(21-22-23)12(19-15(18)20-14)11-2-1-5-24-11/h1-6H,7H2,(H2,18,19,20)
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2n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50253995
PNG
(3-(2-Aminobenzyl)-7-(2-furyl)-3H-[1,2,3]triazolo[4...)
Show SMILES Nc1nc(-c2ccco2)c2nnn(Cc3ccccc3N)c2n1
Show InChI InChI=1S/C15H13N7O/c16-10-5-2-1-4-9(10)8-22-14-13(20-21-22)12(18-15(17)19-14)11-6-3-7-23-11/h1-7H,8,16H2,(H2,17,18,19)
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2n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50377537
PNG
(CHEMBL401973)
Show SMILES COc1cccc(Cn2ncc3c(nc(N)nc23)-c2ccco2)c1
Show InChI InChI=1S/C17H15N5O2/c1-23-12-5-2-4-11(8-12)10-22-16-13(9-19-22)15(20-17(18)21-16)14-6-3-7-24-14/h2-9H,10H2,1H3,(H2,18,20,21)
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2n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2924-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.072
BindingDB Entry DOI: 10.7270/Q23779KZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50377559
PNG
(CHEMBL259832)
Show SMILES Nc1nc(-c2ccco2)c2ncn(C(=O)NCc3ccco3)c2n1
Show InChI InChI=1S/C15H12N6O3/c16-14-19-11(10-4-2-6-24-10)12-13(20-14)21(8-18-12)15(22)17-7-9-3-1-5-23-9/h1-6,8H,7H2,(H,17,22)(H2,16,19,20)
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2n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2924-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.072
BindingDB Entry DOI: 10.7270/Q23779KZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50377528
PNG
(CHEMBL402409)
Show SMILES Nc1nc(-c2ccco2)c2cnn(Cc3c(F)cccc3F)c2n1
Show InChI InChI=1S/C16H11F2N5O/c17-11-3-1-4-12(18)10(11)8-23-15-9(7-20-23)14(21-16(19)22-15)13-5-2-6-24-13/h1-7H,8H2,(H2,19,21,22)
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2n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2924-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.072
BindingDB Entry DOI: 10.7270/Q23779KZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50377491
PNG
(CHEMBL259323)
Show SMILES CCc1nc(-c2nc(C)cs2)c2sccc2n1
Show InChI InChI=1S/C12H11N3S2/c1-3-9-14-8-4-5-16-11(8)10(15-9)12-13-7(2)6-17-12/h4-6H,3H2,1-2H3
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2.10n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2920-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.076
BindingDB Entry DOI: 10.7270/Q270829P
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50254000
PNG
(3-(2-Fluorobenzyl)-7-(5-methyl-2-furyl)-3H-[1,2,3]...)
Show SMILES Cc1ccc(o1)-c1nc(N)nc2n(Cc3ccccc3F)nnc12
Show InChI InChI=1S/C16H13FN6O/c1-9-6-7-12(24-9)13-14-15(20-16(18)19-13)23(22-21-14)8-10-4-2-3-5-11(10)17/h2-7H,8H2,1H3,(H2,18,19,20)
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2.10n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50254299
PNG
(3-(2,5-Difluorobenzyl)-7-(2-furyl)-3H-[1,2,3]triaz...)
Show SMILES Nc1nc(-c2ccco2)c2nnn(Cc3cc(F)ccc3F)c2n1
Show InChI InChI=1S/C15H10F2N6O/c16-9-3-4-10(17)8(6-9)7-23-14-13(21-22-23)12(19-15(18)20-14)11-2-1-5-24-11/h1-6H,7H2,(H2,18,19,20)
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2.20n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50254262
PNG
(3-(2-Fluorobenzyl)-7-(4-methyl-2-thiazolyl)-3H-[1,...)
Show SMILES Cc1csc(n1)-c1nc(N)nc2n(Cc3ccccc3F)nnc12
Show InChI InChI=1S/C15H12FN7S/c1-8-7-24-14(18-8)12-11-13(20-15(17)19-12)23(22-21-11)6-9-4-2-3-5-10(9)16/h2-5,7H,6H2,1H3,(H2,17,19,20)
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2.20n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50294507
PNG
(2-amino-6-(furan-2-yl)-N-(2-methylbenzyl)pyrimidin...)
Show SMILES Cc1ccccc1CNC(=O)c1cc(nc(N)n1)-c1ccco1
Show InChI InChI=1S/C17H16N4O2/c1-11-5-2-3-6-12(11)10-19-16(22)14-9-13(20-17(18)21-14)15-7-4-8-23-15/h2-9H,10H2,1H3,(H,19,22)(H2,18,20,21)
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2.20n/an/an/an/an/an/an/an/a



Vernalis (R+D) Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor


Bioorg Med Chem Lett 19: 2664-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.142
BindingDB Entry DOI: 10.7270/Q2RF5V1M
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066173
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C33H33FN4O3/c1-37(22-23-8-3-2-4-9-23)32(40)29(21-24-13-14-25-10-5-6-11-26(25)20-24)36-31(39)30-12-7-19-38(30)33(41)35-28-17-15-27(34)16-18-28/h2-6,8-11,13-18,20,29-30H,7,12,19,21-22H2,1H3,(H,35,41)(H,36,39)/t29-,30-/m0/s1
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2.20n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50253990
PNG
(7-(2-Furyl)-3-(3-trifluoromethylbenzyl)-3H-[1,2,3]...)
Show SMILES Nc1nc(-c2ccco2)c2nnn(Cc3cccc(c3)C(F)(F)F)c2n1
Show InChI InChI=1S/C16H11F3N6O/c17-16(18,19)10-4-1-3-9(7-10)8-25-14-13(23-24-25)12(21-15(20)22-14)11-5-2-6-26-11/h1-7H,8H2,(H2,20,21,22)
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2.20n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066180
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C33H33N5O5/c1-36(22-23-9-3-2-4-10-23)32(40)29(20-24-16-17-25-11-5-6-12-26(25)19-24)35-31(39)30-15-8-18-37(30)33(41)34-27-13-7-14-28(21-27)38(42)43/h2-7,9-14,16-17,19,21,29-30H,8,15,18,20,22H2,1H3,(H,34,41)(H,35,39)/t29-,30-/m0/s1
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2.30n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066233
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)NCc1ccccc1Cl
Show InChI InChI=1S/C34H35ClN4O3/c1-38(23-24-10-3-2-4-11-24)33(41)30(21-25-17-18-26-12-5-6-13-27(26)20-25)37-32(40)31-16-9-19-39(31)34(42)36-22-28-14-7-8-15-29(28)35/h2-8,10-15,17-18,20,30-31H,9,16,19,21-23H2,1H3,(H,36,42)(H,37,40)/t30-,31-/m0/s1
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2.30n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
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