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Compile Data Set for Download or QSAR

Found 265 hits with Last Name = 'langmead' and Initial = 'cj'   
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))
BDBM50184183
PNG
(3,3'-difluoro-4'-{[5-(4-pyridin-4-yl-piperazine-1-...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(CC2)c2ccncc2)c(F)c1
Show InChI InChI=1S/C30H27F2N5O3/c1-40-30(39)28-24(3-2-4-25(28)31)20-5-6-21(26(32)17-20)18-34-27-8-7-22(19-35-27)29(38)37-15-13-36(14-16-37)23-9-11-33-12-10-23/h2-12,17,19H,13-16,18H2,1H3,(H,34,35)
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0.0450n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor expressed in human HEK293 cells assessed as calcium flux by FLIPR assay


J Med Chem 54: 4283-311 (2011)


Article DOI: 10.1021/jm200371q
BindingDB Entry DOI: 10.7270/Q23N23RZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50382491
PNG
(CHEMBL2024114)
Show SMILES Nc1nnc(-c2ccc(O)c(Cl)c2)c(n1)-c1ccccc1
Show InChI InChI=1S/C15H11ClN4O/c16-11-8-10(6-7-12(11)21)14-13(18-15(17)20-19-14)9-4-2-1-3-5-9/h1-8,21H,(H2,17,18,20)
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0.162n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50274013
PNG
(1-(4-benzhydrylpiperazin-1-yl)-3-(3-methyl-1H-indo...)
Show SMILES Cc1c[nH]c2cccc(OCC(O)CN3CCN(CC3)C(c3ccccc3)c3ccccc3)c12
Show InChI InChI=1S/C29H33N3O2/c1-22-19-30-26-13-8-14-27(28(22)26)34-21-25(33)20-31-15-17-32(18-16-31)29(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-14,19,25,29-30,33H,15-18,20-21H2,1H3
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0.300n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of radioligand from human adrenergic beta2 receptor


J Med Chem 54: 4283-311 (2011)


Article DOI: 10.1021/jm200371q
BindingDB Entry DOI: 10.7270/Q23N23RZ
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50347782
PNG
(CHEMBL1802360)
Show SMILES Fc1ccc(OCCCN2CCC(CC2)n2c3ccccc3[nH]c2=O)cc1
Show InChI InChI=1S/C21H24FN3O2/c22-16-6-8-18(9-7-16)27-15-3-12-24-13-10-17(11-14-24)25-20-5-2-1-4-19(20)23-21(25)26/h1-2,4-9,17H,3,10-15H2,(H,23,26)
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0.501n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D2 receptor


ACS Med Chem Lett 1: 244-248 (2010)


Article DOI: 10.1021/ml100105x
BindingDB Entry DOI: 10.7270/Q20R9QGK
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382990
PNG
(CHEMBL1800358)
Show SMILES CN1CCN(CC1)C(=O)c1cccc(c1)-c1nc(N)nc(n1)-c1ccccc1O
Show InChI InChI=1S/C21H22N6O2/c1-26-9-11-27(12-10-26)20(29)15-6-4-5-14(13-15)18-23-19(25-21(22)24-18)16-7-2-3-8-17(16)28/h2-8,13,28H,9-12H2,1H3,(H2,22,23,24,25)
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1.02n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50347782
PNG
(CHEMBL1802360)
Show SMILES Fc1ccc(OCCCN2CCC(CC2)n2c3ccccc3[nH]c2=O)cc1
Show InChI InChI=1S/C21H24FN3O2/c22-16-6-8-18(9-7-16)27-15-3-12-24-13-10-17(11-14-24)25-20-5-2-1-4-19(20)23-21(25)26/h1-2,4-9,17H,3,10-15H2,(H,23,26)
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1.26n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D3 receptor


ACS Med Chem Lett 1: 244-248 (2010)


Article DOI: 10.1021/ml100105x
BindingDB Entry DOI: 10.7270/Q20R9QGK
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382491
PNG
(CHEMBL2024114)
Show SMILES Nc1nnc(-c2ccc(O)c(Cl)c2)c(n1)-c1ccccc1
Show InChI InChI=1S/C15H11ClN4O/c16-11-8-10(6-7-12(11)21)14-13(18-15(17)20-19-14)9-4-2-1-3-5-9/h1-8,21H,(H2,17,18,20)
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1.41n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382986
PNG
(CHEMBL2030690)
Show SMILES COC1CCN(CC1)c1cccc(c1)-c1nc(N)nc(n1)-c1ccccc1O
Show InChI InChI=1S/C21H23N5O2/c1-28-16-9-11-26(12-10-16)15-6-4-5-14(13-15)19-23-20(25-21(22)24-19)17-7-2-3-8-18(17)27/h2-8,13,16,27H,9-12H2,1H3,(H2,22,23,24,25)
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1.58n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382984
PNG
(CHEMBL2030687)
Show SMILES CCCc1cc2c(cc1OC(C)=O)occ(-c1nc(C)cs1)c2=O
Show InChI InChI=1S/C18H17NO4S/c1-4-5-12-6-13-16(7-15(12)23-11(3)20)22-8-14(17(13)21)18-19-10(2)9-24-18/h6-9H,4-5H2,1-3H3
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3.09n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50347782
PNG
(CHEMBL1802360)
Show SMILES Fc1ccc(OCCCN2CCC(CC2)n2c3ccccc3[nH]c2=O)cc1
Show InChI InChI=1S/C21H24FN3O2/c22-16-6-8-18(9-7-16)27-15-3-12-24-13-10-17(11-14-24)25-20-5-2-1-4-19(20)23-21(25)26/h1-2,4-9,17H,3,10-15H2,(H,23,26)
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3.16n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2A receptor


ACS Med Chem Lett 1: 244-248 (2010)


Article DOI: 10.1021/ml100105x
BindingDB Entry DOI: 10.7270/Q20R9QGK
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382975
PNG
(CHEMBL2030679)
Show SMILES Cc1ccsc1\C=C\c1nc(N)nc(n1)-c1ccccc1O
Show InChI InChI=1S/C16H14N4OS/c1-10-8-9-22-13(10)6-7-14-18-15(20-16(17)19-14)11-4-2-3-5-12(11)21/h2-9,21H,1H3,(H2,17,18,19,20)/b7-6+
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3.47n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382498
PNG
(CHEMBL2024119)
Show SMILES Cc1cc(cc(n1)C(F)(F)F)-c1nnc(N)nc1-c1ccccc1
Show InChI InChI=1S/C16H12F3N5/c1-9-7-11(8-12(21-9)16(17,18)19)14-13(22-15(20)24-23-14)10-5-3-2-4-6-10/h2-8H,1H3,(H2,20,22,24)
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3.47n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382489
PNG
(CHEMBL2024112)
Show SMILES Nc1nnc(-c2cc(Cl)cc(Cl)c2)c(n1)-c1ccccc1
Show InChI InChI=1S/C15H10Cl2N4/c16-11-6-10(7-12(17)8-11)14-13(19-15(18)21-20-14)9-4-2-1-3-5-9/h1-8H,(H2,18,19,21)
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3.98n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382497
PNG
(CHEMBL2021950)
Show SMILES Cc1cc(cc(C)c1O)-c1nnc(N)nc1-c1ccccc1
Show InChI InChI=1S/C17H16N4O/c1-10-8-13(9-11(2)16(10)22)15-14(19-17(18)21-20-15)12-6-4-3-5-7-12/h3-9,22H,1-2H3,(H2,18,19,21)
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4.07n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382496
PNG
(CHEMBL2024120)
Show SMILES Cc1cc(cc(n1)C(F)(F)F)-c1nnc(N)nc1-c1ccc(F)cc1
Show InChI InChI=1S/C16H11F4N5/c1-8-6-10(7-12(22-8)16(18,19)20)14-13(23-15(21)25-24-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,21,23,25)
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4.57n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382492
PNG
(CHEMBL2024115)
Show SMILES Cc1cc(cc(C)n1)-c1nnc(N)nc1-c1ccccc1
Show InChI InChI=1S/C16H15N5/c1-10-8-13(9-11(2)18-10)15-14(19-16(17)21-20-15)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,17,19,21)
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7.76n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50347779
PNG
(CHEMBL1233771)
Show SMILES CCOC(=O)c1oc2cccc(OC[C@@H](O)CNC(C)C)c2c1C
Show InChI InChI=1S/C18H25NO5/c1-5-22-18(21)17-12(4)16-14(7-6-8-15(16)24-17)23-10-13(20)9-19-11(2)3/h6-8,11,13,19-20H,5,9-10H2,1-4H3/t13-/m0/s1
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9n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of radioligand from human adrenergic beta2 receptor


J Med Chem 54: 4283-311 (2011)


Article DOI: 10.1021/jm200371q
BindingDB Entry DOI: 10.7270/Q23N23RZ
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382495
PNG
(CHEMBL2024118)
Show SMILES Cc1cc(cc(C)n1)-c1nnc(N)nc1-c1cccc(F)c1
Show InChI InChI=1S/C16H14FN5/c1-9-6-12(7-10(2)19-9)15-14(20-16(18)22-21-15)11-4-3-5-13(17)8-11/h3-8H,1-2H3,(H2,18,20,22)
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10.5n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382985
PNG
(CHEMBL2030689)
Show SMILES CC(C)c1nc(N)nc(n1)-c1ccccc1O
Show InChI InChI=1S/C12H14N4O/c1-7(2)10-14-11(16-12(13)15-10)8-5-3-4-6-9(8)17/h3-7,17H,1-2H3,(H2,13,14,15,16)
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12.3n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382987
PNG
(CHEMBL2030688)
Show SMILES CCc1cc2c(cc1OCC(=O)OC(C)C)occ(-c1nc(C)cs1)c2=O
Show InChI InChI=1S/C20H21NO5S/c1-5-13-6-14-17(7-16(13)25-9-18(22)26-11(2)3)24-8-15(19(14)23)20-21-12(4)10-27-20/h6-8,10-11H,5,9H2,1-4H3
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15.1n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382493
PNG
(CHEMBL2024116)
Show SMILES Cc1cc(cc(C)n1)-c1nnc(N)nc1-c1ccc(F)cc1
Show InChI InChI=1S/C16H14FN5/c1-9-7-12(8-10(2)19-9)15-14(20-16(18)22-21-15)11-3-5-13(17)6-4-11/h3-8H,1-2H3,(H2,18,20,22)
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15.5n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50382497
PNG
(CHEMBL2021950)
Show SMILES Cc1cc(cc(C)c1O)-c1nnc(N)nc1-c1ccccc1
Show InChI InChI=1S/C17H16N4O/c1-10-8-13(9-11(2)16(10)22)15-14(19-17(18)21-20-15)12-6-4-3-5-7-12/h3-9,22H,1-2H3,(H2,18,19,21)
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16.6n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50315603
PNG
(2-(furan-2-yl)-5-phenoxy-[1,2,4]triazolo[1,5-a][1,...)
Show SMILES Nc1nc(Oc2ccccc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C14H10N6O2/c15-12-17-14(22-9-5-2-1-3-6-9)18-13-16-11(19-20(12)13)10-7-4-8-21-10/h1-8H,(H2,15,16,17,18,19)
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18n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of radioligand from human adenosine A2A receptor


J Med Chem 54: 4283-311 (2011)


Article DOI: 10.1021/jm200371q
BindingDB Entry DOI: 10.7270/Q23N23RZ
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382490
PNG
(CHEMBL2024113)
Show SMILES Cc1cc(C)cc(c1)-c1nnc(N)nc1-c1ccccc1
Show InChI InChI=1S/C17H16N4/c1-11-8-12(2)10-14(9-11)16-15(19-17(18)21-20-16)13-6-4-3-5-7-13/h3-10H,1-2H3,(H2,18,19,21)
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21.4n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382494
PNG
(CHEMBL2024117)
Show SMILES Cc1cc(cc(C)n1)-c1nnc(N)nc1-c1cc(F)cc(F)c1
Show InChI InChI=1S/C16H13F2N5/c1-8-3-10(4-9(2)20-8)15-14(21-16(19)23-22-15)11-5-12(17)7-13(18)6-11/h3-7H,1-2H3,(H2,19,21,23)
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27.5n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50382498
PNG
(CHEMBL2024119)
Show SMILES Cc1cc(cc(n1)C(F)(F)F)-c1nnc(N)nc1-c1ccccc1
Show InChI InChI=1S/C16H12F3N5/c1-9-7-11(8-12(21-9)16(17,18)19)14-13(22-15(20)24-23-14)10-5-3-2-4-6-10/h2-8H,1H3,(H2,20,22,24)
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31.6n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50306766
PNG
(CHEMBL604535 | N2-(5-chloro-2-methoxyphenyl)-6-(3-...)
Show SMILES COc1ccc(Cl)cc1Nc1nc(N)nc(n1)-c1oc2ccccc2c1C
Show InChI InChI=1S/C19H16ClN5O2/c1-10-12-5-3-4-6-14(12)27-16(10)17-23-18(21)25-19(24-17)22-13-9-11(20)7-8-15(13)26-2/h3-9H,1-2H3,(H3,21,22,23,24,25)
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32n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of radioligand from human adenosine A2A receptor


J Med Chem 54: 4283-311 (2011)


Article DOI: 10.1021/jm200371q
BindingDB Entry DOI: 10.7270/Q23N23RZ
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382983
PNG
(CHEMBL2030686)
Show SMILES CC(=O)Oc1cc(C)c2c(c1)occ(-c1nc(C)cs1)c2=O
Show InChI InChI=1S/C16H13NO4S/c1-8-4-11(21-10(3)18)5-13-14(8)15(19)12(6-20-13)16-17-9(2)7-22-16/h4-7H,1-3H3
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33.9n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50382489
PNG
(CHEMBL2024112)
Show SMILES Nc1nnc(-c2cc(Cl)cc(Cl)c2)c(n1)-c1ccccc1
Show InChI InChI=1S/C15H10Cl2N4/c16-11-6-10(7-12(17)8-11)14-13(19-15(18)21-20-14)9-4-2-1-3-5-9/h1-8H,(H2,18,19,21)
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39.8n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Inhibition of adenosine A2B receptor


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50382489
PNG
(CHEMBL2024112)
Show SMILES Nc1nnc(-c2cc(Cl)cc(Cl)c2)c(n1)-c1ccccc1
Show InChI InChI=1S/C15H10Cl2N4/c16-11-6-10(7-12(17)8-11)14-13(19-15(18)21-20-14)9-4-2-1-3-5-9/h1-8H,(H2,18,19,21)
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43.6n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50382492
PNG
(CHEMBL2024115)
Show SMILES Cc1cc(cc(C)n1)-c1nnc(N)nc1-c1ccccc1
Show InChI InChI=1S/C16H15N5/c1-10-8-13(9-11(2)18-10)15-14(19-16(17)21-20-15)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,17,19,21)
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50.1n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Inhibition of adenosine A2B receptor


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382488
PNG
(CHEMBL2024111)
Show SMILES Nc1nnc(-c2cccc(Cl)c2)c(n1)-c1ccccc1
Show InChI InChI=1S/C15H11ClN4/c16-12-8-4-7-11(9-12)14-13(18-15(17)20-19-14)10-5-2-1-3-6-10/h1-9H,(H2,17,18,20)
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51.3n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50382488
PNG
(CHEMBL2024111)
Show SMILES Nc1nnc(-c2cccc(Cl)c2)c(n1)-c1ccccc1
Show InChI InChI=1S/C15H11ClN4/c16-12-8-4-7-11(9-12)14-13(18-15(17)20-19-14)10-5-2-1-3-6-10/h1-9H,(H2,17,18,20)
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56.2n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50382492
PNG
(CHEMBL2024115)
Show SMILES Cc1cc(cc(C)n1)-c1nnc(N)nc1-c1ccccc1
Show InChI InChI=1S/C16H15N5/c1-10-8-13(9-11(2)18-10)15-14(19-16(17)21-20-15)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,17,19,21)
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85.1n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50382495
PNG
(CHEMBL2024118)
Show SMILES Cc1cc(cc(C)n1)-c1nnc(N)nc1-c1cccc(F)c1
Show InChI InChI=1S/C16H14FN5/c1-9-6-12(7-10(2)19-9)15-14(20-16(18)22-21-15)11-4-3-5-13(17)8-11/h3-8H,1-2H3,(H2,18,20,22)
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110n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50382496
PNG
(CHEMBL2024120)
Show SMILES Cc1cc(cc(n1)C(F)(F)F)-c1nnc(N)nc1-c1ccc(F)cc1
Show InChI InChI=1S/C16H11F4N5/c1-8-6-10(7-12(22-8)16(18,19)20)14-13(23-15(21)25-24-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,21,23,25)
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117n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382487
PNG
(CHEMBL1370747)
Show SMILES Nc1nnc(-c2ccccc2)c(n1)-c1ccccc1
Show InChI InChI=1S/C15H12N4/c16-15-17-13(11-7-3-1-4-8-11)14(18-19-15)12-9-5-2-6-10-12/h1-10H,(H2,16,17,19)
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117n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50382493
PNG
(CHEMBL2024116)
Show SMILES Cc1cc(cc(C)n1)-c1nnc(N)nc1-c1ccc(F)cc1
Show InChI InChI=1S/C16H14FN5/c1-9-7-12(8-10(2)19-9)15-14(20-16(18)22-21-15)11-3-5-13(17)6-4-11/h3-8H,1-2H3,(H2,18,20,22)
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158n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Inhibition of adenosine A2B receptor


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50382494
PNG
(CHEMBL2024117)
Show SMILES Cc1cc(cc(C)n1)-c1nnc(N)nc1-c1cc(F)cc(F)c1
Show InChI InChI=1S/C16H13F2N5/c1-8-3-10(4-9(2)20-8)15-14(21-16(19)23-22-15)11-5-12(17)7-13(18)6-11/h3-7H,1-2H3,(H2,19,21,23)
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170n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50382490
PNG
(CHEMBL2024113)
Show SMILES Cc1cc(C)cc(c1)-c1nnc(N)nc1-c1ccccc1
Show InChI InChI=1S/C17H16N4/c1-11-8-12(2)10-14(9-11)16-15(19-17(18)21-20-16)13-6-4-3-5-7-13/h3-10H,1-2H3,(H2,18,19,21)
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195n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50318244
PNG
((R)-N-(3-phenyl-1H-1,2,4-triazol-5-yl)-2-(m-tolylo...)
Show SMILES C[C@@H](Oc1cccc(C)c1)C(=O)Nc1nnc([nH]1)-c1ccccc1
Show InChI InChI=1S/C18H18N4O2/c1-12-7-6-10-15(11-12)24-13(2)17(23)20-18-19-16(21-22-18)14-8-4-3-5-9-14/h3-11,13H,1-2H3,(H2,19,20,21,22,23)/t13-/m1/s1
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200n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of radioligand from human adenosine A2A receptor


J Med Chem 54: 4283-311 (2011)


Article DOI: 10.1021/jm200371q
BindingDB Entry DOI: 10.7270/Q23N23RZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50382487
PNG
(CHEMBL1370747)
Show SMILES Nc1nnc(-c2ccccc2)c(n1)-c1ccccc1
Show InChI InChI=1S/C15H12N4/c16-15-17-13(11-7-3-1-4-8-11)14(18-19-15)12-9-5-2-6-10-12/h1-10H,(H2,16,17,19)
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275n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50382493
PNG
(CHEMBL2024116)
Show SMILES Cc1cc(cc(C)n1)-c1nnc(N)nc1-c1ccc(F)cc1
Show InChI InChI=1S/C16H14FN5/c1-9-7-12(8-10(2)19-9)15-14(20-16(18)22-21-15)11-3-5-13(17)6-4-11/h3-8H,1-2H3,(H2,18,20,22)
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398n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50347780
PNG
(CHEMBL1626224)
Show SMILES CC(O)CNCCOc1ccccc1-c1ccccc1
Show InChI InChI=1S/C17H21NO2/c1-14(19)13-18-11-12-20-17-10-6-5-9-16(17)15-7-3-2-4-8-15/h2-10,14,18-19H,11-13H2,1H3
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470n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of radioligand from human adrenergic beta2 receptor


J Med Chem 54: 4283-311 (2011)


Article DOI: 10.1021/jm200371q
BindingDB Entry DOI: 10.7270/Q23N23RZ
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50391743
PNG
(CHEMBL2146597)
Show SMILES O=c1[nH]c2ccccc2n1C1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C18H25N3O/c22-18-19-16-8-4-5-9-17(16)21(18)15-10-12-20(13-11-15)14-6-2-1-3-7-14/h4-5,8-9,14-15H,1-3,6-7,10-13H2,(H,19,22)
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>501n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D3 receptor


ACS Med Chem Lett 1: 244-248 (2010)


Article DOI: 10.1021/ml100105x
BindingDB Entry DOI: 10.7270/Q20R9QGK
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382977
PNG
(CHEMBL1444408)
Show SMILES CSc1nc2nc3CCN(Cc4ccccc4)Cc3c(=O)n2[nH]1
Show InChI InChI=1S/C16H17N5OS/c1-23-16-18-15-17-13-7-8-20(9-11-5-3-2-4-6-11)10-12(13)14(22)21(15)19-16/h2-6H,7-10H2,1H3,(H,17,18,19)
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708n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184194
PNG
(3,3'-difluoro-4'-(pyridin-2-ylaminomethyl)-bipheny...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccccn2)c(F)c1
Show InChI InChI=1S/C20H16F2N2O2/c1-26-20(25)19-15(5-4-6-16(19)21)13-8-9-14(17(22)11-13)12-24-18-7-2-3-10-23-18/h2-11H,12H2,1H3,(H,23,24)
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815n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor expressed in human HEK293 cells assessed as calcium flux by FLIPR assay


J Med Chem 54: 4283-311 (2011)


Article DOI: 10.1021/jm200371q
BindingDB Entry DOI: 10.7270/Q23N23RZ
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382980
PNG
(CHEMBL2030682)
Show SMILES COCCN1C(c2c(n[nH]c2C1=O)-c1ccccc1O)c1ccc(F)cc1
Show InChI InChI=1S/C20H18FN3O3/c1-27-11-10-24-19(12-6-8-13(21)9-7-12)16-17(22-23-18(16)20(24)26)14-4-2-3-5-15(14)25/h2-9,19,25H,10-11H2,1H3,(H,22,23)
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1.23E+3n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50391743
PNG
(CHEMBL2146597)
Show SMILES O=c1[nH]c2ccccc2n1C1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C18H25N3O/c22-18-19-16-8-4-5-9-17(16)21(18)15-10-12-20(13-11-15)14-6-2-1-3-7-14/h4-5,8-9,14-15H,1-3,6-7,10-13H2,(H,19,22)
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>1.26E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D2 receptor


ACS Med Chem Lett 1: 244-248 (2010)


Article DOI: 10.1021/ml100105x
BindingDB Entry DOI: 10.7270/Q20R9QGK
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM52091
PNG
(4-(4-hydroxy-2-methyl-5-propan-2-ylanilino)-5H-1,3...)
Show SMILES CC(C)c1cc(Nc2csc(=O)[nH]2)c(C)cc1O
Show InChI InChI=1S/C13H16N2O2S/c1-7(2)9-5-10(8(3)4-11(9)16)14-12-6-18-13(17)15-12/h4-7,14,16H,1-3H3,(H,15,17)
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1.78E+3n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
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