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Compile Data Set for Download or QSAR

Found 246 hits with Last Name = 'mason' and Initial = 'js'   
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
Coagulation factor X


(Homo sapiens (Human))
BDBM50080514
PNG
(3-[(R)-3-(7-Methoxy-naphthalene-2-sulfonylamino)-2...)
Show SMILES COc1ccc2ccc(cc2c1)S(=O)(=O)N[C@@H]1CCN(Cc2cccc(c2)C(N)=N)C1=O
Show InChI InChI=1S/C23H24N4O4S/c1-31-19-7-5-16-6-8-20(13-18(16)12-19)32(29,30)26-21-9-10-27(23(21)28)14-15-3-2-4-17(11-15)22(24)25/h2-8,11-13,21,26H,9-10,14H2,1H3,(H3,24,25)/t21-/m1/s1
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0.0470n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of human Coagulation factor Xa


J Med Chem 42: 3557-71 (1999)


Article DOI: 10.1021/jm990040h
BindingDB Entry DOI: 10.7270/Q2M04640
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM312053
PNG
(5-{1'-[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-({[4-(2...)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2cc3ccccc3[nH]c2=O)C(=O)N2CCC(CC2)N2CCC(CC2)c2nnc([nH]2)C(O)=O)cc2cn[nH]c12 |r|
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0.0500n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent




US Patent US10166226 (2019)


BindingDB Entry DOI: 10.7270/Q28C9ZBC
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM311886
PNG
(N-[(2R)-1-[4-(1H-imidazol-2-yl)-1,4'-bipiperidin-1...)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2cc3ccccc3[nH]c2=O)C(=O)N2CCC(CC2)N2CCC(CC2)c2ncc[nH]2)cc2cn[nH]c12 |r|
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0.0500n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent




US Patent US10166226 (2019)


BindingDB Entry DOI: 10.7270/Q28C9ZBC
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM312050
PNG
(US10166226, Example 6 | ethyl 5-{1'-[(2R)-3-(7-met...)
Show SMILES CCOC(=O)c1nnc([nH]1)C1CCN(CC1)C1CCN(CC1)C(=O)[C@@H](Cc1cc(C)c2[nH]ncc2c1)NC(=O)N1CCC(CC1)c1cc2ccccc2[nH]c1=O |r|
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0.0630n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent




US Patent US10166226 (2019)


BindingDB Entry DOI: 10.7270/Q28C9ZBC
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM311913
PNG
(N-[(2R)-1-[4-(4-methyl-1H-imidazol-5-yl)-1,4'-bipi...)
Show SMILES Cc1nc[nH]c1C1CCN(CC1)C1CCN(CC1)C(=O)[C@@H](Cc1cc(C)c2[nH]ncc2c1)NC(=O)N1CCC(CC1)c1cc2ccccc2[nH]c1=O |r|
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0.0790n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent




US Patent US10166226 (2019)


BindingDB Entry DOI: 10.7270/Q28C9ZBC
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM312002
PNG
(N-{(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(4-methy...)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2cc3ccccc3[nH]c2=O)C(=O)N2CCC(CC2)N2CCC(CC2)c2nncn2C)cc2cn[nH]c12 |r|
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0.100n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent




US Patent US10166226 (2019)


BindingDB Entry DOI: 10.7270/Q28C9ZBC
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM312052
PNG
(N-{(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(5-methy...)
Show SMILES Cc1nnc([nH]1)C1CCN(CC1)C1CCN(CC1)C(=O)[C@@H](Cc1cc(C)c2[nH]ncc2c1)NC(=O)N1CCC(CC1)c1cc2ccccc2[nH]c1=O |r|
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0.100n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent




US Patent US10166226 (2019)


BindingDB Entry DOI: 10.7270/Q28C9ZBC
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM312049
PNG
(4-(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)-N-{(2R...)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2cc3ccc(F)cc3[nH]c2=O)C(=O)N2CCC(CC2)N2CCC(CC2)c2nncn2C)cc2cn[nH]c12 |r|
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0.126n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent




US Patent US10166226 (2019)


BindingDB Entry DOI: 10.7270/Q28C9ZBC
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM311965
PNG
(N-{(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[4-(1...)
Show SMILES CCCn1ccnc1C1CCN(CC1)C1CCN(CC1)C(=O)[C@@H](Cc1cc(C)c2[nH]ncc2c1)NC(=O)N1CCC(CC1)c1cc2ccccc2[nH]c1=O |r|
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0.158n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent




US Patent US10166226 (2019)


BindingDB Entry DOI: 10.7270/Q28C9ZBC
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM312051
PNG
(N-{(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[4-(4...)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2cc3ccccc3[nH]c2=O)C(=O)N2CCC(CC2)N2CCC(CC2)c2nnc[nH]2)cc2cn[nH]c12 |r|
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0.158n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent




US Patent US10166226 (2019)


BindingDB Entry DOI: 10.7270/Q28C9ZBC
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
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50079527
PNG
((3E)-3-dibenzo[b,e]oxepin-11(6H)-ylidene-N,N-dimet...)
Show SMILES CN(C)CC\C=C1\c2ccccc2COc2ccccc12
Show InChI InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
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0.251n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
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
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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1n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from stabilized human adenosine receptor A2a expressed in HEK293 cells followed by receptor capturing on Biocore chips b...


J Med Chem 54: 4312-23 (2011)


Article DOI: 10.1021/jm2003798
BindingDB Entry DOI: 10.7270/Q2N29Z6W
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
Histamine H1 receptor


(Homo sapiens (Human))
BDBM22567
PNG
(3H]pyrilamine | CHEMBL511 | Dorantamin | MEPYRAMIN...)
Show SMILES COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
Show InChI InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
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1.30n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
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))
BDBM50202986
PNG
(2-furan-2-yl-7-(2-{4-[4-(2-methoxy-ethoxy)-phenyl]...)
Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
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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 stabilized human adenosine receptor A2a expressed in HEK293 cells followed by receptor capturing on Biocore chips b...


J Med Chem 54: 4312-23 (2011)


Article DOI: 10.1021/jm2003798
BindingDB Entry DOI: 10.7270/Q2N29Z6W
More data for this
Ligand-Target Pair
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
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50202722
PNG
(CHEMBL3906929)
Show SMILES OC(=O)\C=C\C(O)=O.CN1CCC(CC1)Oc1ccccc1Cc1ccccc1
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2n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM21190
PNG
(4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-...)
Show SMILES Nc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
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2n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from stabilized human adenosine receptor A2a expressed in HEK293 cells followed by receptor capturing on Biocore chips b...


J Med Chem 54: 4312-23 (2011)


Article DOI: 10.1021/jm2003798
BindingDB Entry DOI: 10.7270/Q2N29Z6W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50202830
PNG
(CHEMBL3905009)
Show SMILES OC(=O)\C=C\C(O)=O.CN1CCC(CC1)Oc1ccccc1Cc1ccc(Cl)cc1
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2.5n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
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
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50202726
PNG
(CHEMBL3955589)
Show SMILES OC(=O)\C=C\C(O)=O.CN(C)CCCOc1ccccc1Cc1ccccc1
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3.20n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50037996
PNG
(1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimido...)
Show SMILES NC(=N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C27H31N5O4S/c28-26(29)21-10-8-19(9-11-21)16-24(27(34)32-14-4-1-5-15-32)31-25(33)18-30-37(35,36)23-13-12-20-6-2-3-7-22(20)17-23/h2-3,6-13,17,24,30H,1,4-5,14-16,18H2,(H3,28,29)(H,31,33)/t24-/m1/s1
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6n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


J Med Chem 42: 3251-64 (1999)


Article DOI: 10.1021/jm9806998
BindingDB Entry DOI: 10.7270/Q2CF9QSX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50202728
PNG
(CHEMBL3910939)
Show SMILES OC(=O)\C=C\C(O)=O.Clc1ccc(Cc2ccccc2OC2CCNCC2)cc1
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6.30n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50202831
PNG
(CHEMBL3962094)
Show SMILES OC(=O)\C=C\C(O)=O.C(CN1CCC1)Oc1ccccc1Cc1ccccc1
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6.30n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13279
PNG
(4-{[(3S)-3-[(7-methoxynaphthalene-2-)(methyl)sulfo...)
Show SMILES COc1ccc2ccc(cc2c1)S(=O)(=O)N(C)[C@H]1CCN(Cc2csc(c2)C(N)=N)C1=O |r|
Show InChI InChI=1S/C22H24N4O4S2/c1-25(19-7-8-26(22(19)27)12-14-9-20(21(23)24)31-13-14)32(28,29)18-6-4-15-3-5-17(30-2)10-16(15)11-18/h3-6,9-11,13,19H,7-8,12H2,1-2H3,(H3,23,24)/t19-/m0/s1
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7n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of human Coagulation factor Xa


J Med Chem 42: 3557-71 (1999)


Article DOI: 10.1021/jm990040h
BindingDB Entry DOI: 10.7270/Q2M04640
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)
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50202833
PNG
(CHEMBL3984221)
Show SMILES OC(=O)\C=C\C(O)=O.C(COc1ccccc1Cc1ccccc1)CN1CCC1
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7.90n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
More data for this
Ligand-Target Pair
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 |r|
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
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50151040
PNG
(1-[3-(2-Benzyl-phenoxy)-propyl]-pyrrolidine | CHEM...)
Show SMILES C(COc1ccccc1Cc1ccccc1)CN1CCCC1
Show InChI InChI=1S/C20H25NO/c1-2-9-18(10-3-1)17-19-11-4-5-12-20(19)22-16-8-15-21-13-6-7-14-21/h1-5,9-12H,6-8,13-17H2
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10n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
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
Coagulation factor X


(Homo sapiens (Human))
BDBM50080482
PNG
(4-[(S)-3-(7-Methoxy-naphthalene-2-sulfonylamino)-2...)
Show SMILES COc1ccc2ccc(cc2c1)S(=O)(=O)N[C@H]1CCN(Cc2csc(c2)C(N)=N)C1=O
Show InChI InChI=1S/C21H22N4O4S2/c1-29-16-4-2-14-3-5-17(10-15(14)9-16)31(27,28)24-18-6-7-25(21(18)26)11-13-8-19(20(22)23)30-12-13/h2-5,8-10,12,18,24H,6-7,11H2,1H3,(H3,22,23)/t18-/m0/s1
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11n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of human Coagulation factor Xa


J Med Chem 42: 3557-71 (1999)


Article DOI: 10.1021/jm990040h
BindingDB Entry DOI: 10.7270/Q2M04640
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))
BDBM50418842
PNG
(CHEMBL1800357)
Show SMILES Nc1nc(nc(n1)-c1ccccc1O)N1Cc2ccc(F)cc2C1
Show InChI InChI=1S/C17H14FN5O/c18-12-6-5-10-8-23(9-11(10)7-12)17-21-15(20-16(19)22-17)13-3-1-2-4-14(13)24/h1-7,24H,8-9H2,(H2,19,20,21,22)
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12.6n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from stabilized human adenosine receptor A2a expressed in HEK293 cells followed by receptor capturing on Biocore chips b...


J Med Chem 54: 4312-23 (2011)


Article DOI: 10.1021/jm2003798
BindingDB Entry DOI: 10.7270/Q2N29Z6W
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50079881
PNG
(3-(7-Carbamimidoyl-naphthalen-2-yl)-2-{4-[1-(1-imi...)
Show SMILES CC(=N)N1CCC(CC1)Oc1ccc(cc1)C(Cc1ccc2ccc(cc2c1)C(N)=[NH2+])C(O)=O
Show InChI InChI=1S/C27H30N4O3/c1-17(28)31-12-10-24(11-13-31)34-23-8-6-20(7-9-23)25(27(32)33)15-18-2-3-19-4-5-21(26(29)30)16-22(19)14-18/h2-9,14,16,24-25,28H,10-13,15H2,1H3,(H3,29,30)(H,32,33)/p+1
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13n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor Xa


J Med Chem 42: 3251-64 (1999)


Article DOI: 10.1021/jm9806998
BindingDB Entry DOI: 10.7270/Q2CF9QSX
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50151046
PNG
(CHEMBL186720 | Phenyltoloxamine | [2-(2-Benzyl-phe...)
Show SMILES CN(C)CCOc1ccccc1Cc1ccccc1
Show InChI InChI=1S/C17H21NO/c1-18(2)12-13-19-17-11-7-6-10-16(17)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3
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13n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50202827
PNG
(CHEMBL3895427)
Show SMILES C(COc1ccccc1Cc1ccccc1)CN1CCCCC1
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13n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
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
PDB
MMDB

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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
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50151045
PNG
(1-[2-(2-Benzyl-phenoxy)-ethyl]-pyrrolidine | CHEMB...)
Show SMILES C(CN1CCCC1)Oc1ccccc1Cc1ccccc1
Show InChI InChI=1S/C19H23NO/c1-2-8-17(9-3-1)16-18-10-4-5-11-19(18)21-15-14-20-12-6-7-13-20/h1-5,8-11H,6-7,12-16H2
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16n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50358532
PNG
(CHEMBL1923521)
Show SMILES C(c1ccccc1)c1ccccc1OC1CCNCC1
Show InChI InChI=1S/C18H21NO/c1-2-6-15(7-3-1)14-16-8-4-5-9-18(16)20-17-10-12-19-13-11-17/h1-9,17,19H,10-14H2
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16n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by m...


J Med Chem 59: 9047-9061 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00981
BindingDB Entry DOI: 10.7270/Q2G44S8Z
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)
PDB

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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
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