Found 101 hits with Last Name = 'patil' and Initial = 'h' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235055
(CHEMBL4095355)Show SMILES CCN(CC)C1CCC(C)(CC1)C(=O)Nc1nc2c(OC)ccc(N3CCOCC3)c2s1 Show InChI InChI=1S/C24H36N4O3S/c1-5-27(6-2)17-9-11-24(3,12-10-17)22(29)26-23-25-20-19(30-4)8-7-18(21(20)32-23)28-13-15-31-16-14-28/h7-8,17H,5-6,9-16H2,1-4H3,(H,25,26,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level... |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235053
(CHEMBL4064207)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(C)(O)CC3)nc12 |(8.17,-13.78,;9.51,-14.53,;9.54,-16.06,;8.22,-16.86,;8.24,-18.4,;9.59,-19.15,;9.61,-20.69,;10.95,-21.44,;10.98,-22.98,;9.66,-23.77,;8.31,-23.02,;8.29,-21.48,;10.91,-18.36,;12.39,-18.81,;13.27,-17.55,;14.81,-17.53,;15.6,-18.85,;14.85,-20.2,;17.13,-19.03,;16.68,-20.51,;17.04,-17.5,;18.33,-16.65,;19.7,-17.35,;19.69,-15.82,;20.99,-16.5,;19.79,-18.88,;18.51,-19.72,;12.34,-16.32,;10.89,-16.81,)| Show InChI InChI=1S/C21H29N3O4S/c1-20(6-8-21(2,26)9-7-20)18(25)23-19-22-16-15(27-3)5-4-14(17(16)29-19)24-10-12-28-13-11-24/h4-5,26H,6-13H2,1-3H3,(H,22,23,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level... |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50011294
(A2A | Ro-4494351 | Ro-4494351-002 | Ro-4494351000 ...)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12 Show InChI InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level... |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235043
(CHEMBL4095424)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3cccc(F)c3)nc12 Show InChI InChI=1S/C22H24FN3O4S/c1-22(2,30-15-6-4-5-14(23)13-15)20(27)25-21-24-18-17(28-3)8-7-16(19(18)31-21)26-9-11-29-12-10-26/h4-8,13H,9-12H2,1-3H3,(H,24,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.950 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level... |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235045
(CHEMBL4086751)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3c(F)cccc3F)nc12 Show InChI InChI=1S/C22H23F2N3O4S/c1-22(2,31-18-13(23)5-4-6-14(18)24)20(28)26-21-25-17-16(29-3)8-7-15(19(17)32-21)27-9-11-30-12-10-27/h4-8H,9-12H2,1-3H3,(H,25,26,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level... |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235052
(CHEMBL4099688)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(O)CC3)nc12 |(8.17,-13.78,;9.51,-14.53,;9.54,-16.06,;8.22,-16.86,;8.24,-18.4,;9.59,-19.15,;9.61,-20.69,;10.95,-21.44,;10.98,-22.98,;9.66,-23.77,;8.31,-23.02,;8.29,-21.48,;10.91,-18.36,;12.39,-18.81,;13.27,-17.55,;14.81,-17.53,;15.6,-18.85,;14.85,-20.2,;17.13,-19.03,;16.68,-20.51,;17.04,-17.5,;18.33,-16.65,;19.7,-17.35,;20.99,-16.5,;19.79,-18.88,;18.51,-19.72,;12.34,-16.32,;10.89,-16.81,)| Show InChI InChI=1S/C20H27N3O4S/c1-20(7-5-13(24)6-8-20)18(25)22-19-21-16-15(26-2)4-3-14(17(16)28-19)23-9-11-27-12-10-23/h3-4,13,24H,5-12H2,1-2H3,(H,21,22,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level... |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235057
(CHEMBL4094491)Show SMILES COc1ccc(OC(C)(C)C(=O)Nc2nc3c(OC)ccc(N4CCOCC4)c3s2)cc1OC Show InChI InChI=1S/C24H29N3O6S/c1-24(2,33-15-6-8-17(29-3)19(14-15)31-5)22(28)26-23-25-20-18(30-4)9-7-16(21(20)34-23)27-10-12-32-13-11-27/h6-9,14H,10-13H2,1-5H3,(H,25,26,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level... |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235055
(CHEMBL4095355)Show SMILES CCN(CC)C1CCC(C)(CC1)C(=O)Nc1nc2c(OC)ccc(N3CCOCC3)c2s1 Show InChI InChI=1S/C24H36N4O3S/c1-5-27(6-2)17-9-11-24(3,12-10-17)22(29)26-23-25-20-19(30-4)8-7-18(21(20)32-23)28-13-15-31-16-14-28/h7-8,17H,5-6,9-16H2,1-4H3,(H,25,26,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Affinity of the Compound for Dopamine D1 receptor in rat striatal membrane was determined in vitro using Dopamine Antagonist [3H]SCH-23390 as ligand. |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235054
(CHEMBL4067952)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(O)(CC3)C(C)C)nc12 |(9.5,-18.62,;10.85,-19.37,;10.87,-20.9,;9.55,-21.7,;9.57,-23.24,;10.92,-23.99,;10.94,-25.53,;12.29,-26.28,;12.31,-27.81,;10.99,-28.61,;9.64,-27.86,;9.62,-26.32,;12.24,-23.19,;13.72,-23.65,;14.6,-22.39,;16.14,-22.37,;16.93,-23.69,;16.18,-25.03,;18.46,-23.87,;18.02,-25.34,;18.38,-22.34,;19.66,-21.49,;21.03,-22.18,;22.32,-21.33,;21.13,-23.72,;19.84,-24.56,;21.02,-20.65,;22.34,-19.89,;19.7,-19.9,;13.68,-21.16,;12.22,-21.65,)| Show InChI InChI=1S/C23H33N3O4S/c1-15(2)23(28)9-7-22(3,8-10-23)20(27)25-21-24-18-17(29-4)6-5-16(19(18)31-21)26-11-13-30-14-12-26/h5-6,15,28H,7-14H2,1-4H3,(H,24,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level... |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235047
(CHEMBL4102234)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc4OCOc4c3)nc12 Show InChI InChI=1S/C23H25N3O6S/c1-23(2,32-14-4-6-16-18(12-14)31-13-30-16)21(27)25-22-24-19-17(28-3)7-5-15(20(19)33-22)26-8-10-29-11-9-26/h4-7,12H,8-11,13H2,1-3H3,(H,24,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 2.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level... |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235046
(CHEMBL4065326)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)c(F)c3)nc12 Show InChI InChI=1S/C22H23F2N3O4S/c1-22(2,31-13-4-5-14(23)15(24)12-13)20(28)26-21-25-18-17(29-3)7-6-16(19(18)32-21)27-8-10-30-11-9-27/h4-7,12H,8-11H2,1-3H3,(H,25,26,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level... |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235044
(CHEMBL4103179)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3F)nc12 Show InChI InChI=1S/C22H23F2N3O4S/c1-22(2,31-16-6-4-13(23)12-14(16)24)20(28)26-21-25-18-17(29-3)7-5-15(19(18)32-21)27-8-10-30-11-9-27/h4-7,12H,8-11H2,1-3H3,(H,25,26,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level... |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235043
(CHEMBL4095424)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3cccc(F)c3)nc12 Show InChI InChI=1S/C22H24FN3O4S/c1-22(2,30-15-6-4-5-14(23)13-15)20(27)25-21-24-18-17(28-3)8-7-16(19(18)31-21)26-9-11-29-12-10-26/h4-8,13H,9-12H2,1-3H3,(H,24,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235048
(CHEMBL4080594)Show SMILES COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3)nc12 Show InChI InChI=1S/C21H23FN4O4S/c1-21(2,30-14-6-4-13(22)5-7-14)19(27)25-20-24-16-15(28-3)12-23-18(17(16)31-20)26-8-10-29-11-9-26/h4-7,12H,8-11H2,1-3H3,(H,24,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235042
(CHEMBL4068032)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3)nc12 Show InChI InChI=1S/C22H24FN3O4S/c1-22(2,30-15-6-4-14(23)5-7-15)20(27)25-21-24-18-17(28-3)9-8-16(19(18)31-21)26-10-12-29-13-11-26/h4-9H,10-13H2,1-3H3,(H,24,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level... |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235049
(CHEMBL4097118)Show SMILES COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3cccc(F)c3)nc12 Show InChI InChI=1S/C21H23FN4O4S/c1-21(2,30-14-6-4-5-13(22)11-14)19(27)25-20-24-16-15(28-3)12-23-18(17(16)31-20)26-7-9-29-10-8-26/h4-6,11-12H,7-10H2,1-3H3,(H,24,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level... |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235056
(CHEMBL4078896)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(C)cc3)nc12 Show InChI InChI=1S/C23H27N3O4S/c1-15-5-7-16(8-6-15)30-23(2,3)21(27)25-22-24-19-18(28-4)10-9-17(20(19)31-22)26-11-13-29-14-12-26/h5-10H,11-14H2,1-4H3,(H,24,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235052
(CHEMBL4099688)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(O)CC3)nc12 |(8.17,-13.78,;9.51,-14.53,;9.54,-16.06,;8.22,-16.86,;8.24,-18.4,;9.59,-19.15,;9.61,-20.69,;10.95,-21.44,;10.98,-22.98,;9.66,-23.77,;8.31,-23.02,;8.29,-21.48,;10.91,-18.36,;12.39,-18.81,;13.27,-17.55,;14.81,-17.53,;15.6,-18.85,;14.85,-20.2,;17.13,-19.03,;16.68,-20.51,;17.04,-17.5,;18.33,-16.65,;19.7,-17.35,;20.99,-16.5,;19.79,-18.88,;18.51,-19.72,;12.34,-16.32,;10.89,-16.81,)| Show InChI InChI=1S/C20H27N3O4S/c1-20(7-5-13(24)6-8-20)18(25)22-19-21-16-15(26-2)4-3-14(17(16)28-19)23-9-11-27-12-10-23/h3-4,13,24H,5-12H2,1-2H3,(H,21,22,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235046
(CHEMBL4065326)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)c(F)c3)nc12 Show InChI InChI=1S/C22H23F2N3O4S/c1-22(2,31-13-4-5-14(23)15(24)12-13)20(28)26-21-25-18-17(29-3)7-6-16(19(18)32-21)27-8-10-30-11-9-27/h4-7,12H,8-11H2,1-3H3,(H,25,26,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235048
(CHEMBL4080594)Show SMILES COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3)nc12 Show InChI InChI=1S/C21H23FN4O4S/c1-21(2,30-14-6-4-13(22)5-7-14)19(27)25-20-24-16-15(28-3)12-23-18(17(16)31-20)26-8-10-29-11-9-26/h4-7,12H,8-11H2,1-3H3,(H,24,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level... |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235044
(CHEMBL4103179)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3F)nc12 Show InChI InChI=1S/C22H23F2N3O4S/c1-22(2,31-16-6-4-13(23)12-14(16)24)20(28)26-21-25-18-17(29-3)7-5-15(19(18)32-21)27-8-10-30-11-9-27/h4-7,12H,8-11H2,1-3H3,(H,25,26,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235045
(CHEMBL4086751)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3c(F)cccc3F)nc12 Show InChI InChI=1S/C22H23F2N3O4S/c1-22(2,31-18-13(23)5-4-6-14(18)24)20(28)26-21-25-17-16(29-3)8-7-15(19(17)32-21)27-9-11-30-12-10-27/h4-8H,9-12H2,1-3H3,(H,25,26,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235056
(CHEMBL4078896)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(C)cc3)nc12 Show InChI InChI=1S/C23H27N3O4S/c1-15-5-7-16(8-6-15)30-23(2,3)21(27)25-22-24-19-18(28-4)10-9-17(20(19)31-22)26-11-13-29-14-12-26/h5-10H,11-14H2,1-4H3,(H,24,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 8.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level... |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235053
(CHEMBL4064207)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(C)(O)CC3)nc12 |(8.17,-13.78,;9.51,-14.53,;9.54,-16.06,;8.22,-16.86,;8.24,-18.4,;9.59,-19.15,;9.61,-20.69,;10.95,-21.44,;10.98,-22.98,;9.66,-23.77,;8.31,-23.02,;8.29,-21.48,;10.91,-18.36,;12.39,-18.81,;13.27,-17.55,;14.81,-17.53,;15.6,-18.85,;14.85,-20.2,;17.13,-19.03,;16.68,-20.51,;17.04,-17.5,;18.33,-16.65,;19.7,-17.35,;19.69,-15.82,;20.99,-16.5,;19.79,-18.88,;18.51,-19.72,;12.34,-16.32,;10.89,-16.81,)| Show InChI InChI=1S/C21H29N3O4S/c1-20(6-8-21(2,26)9-7-20)18(25)23-19-22-16-15(27-3)5-4-14(17(16)29-19)24-10-12-28-13-11-24/h4-5,26H,6-13H2,1-3H3,(H,22,23,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 8.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50011294
(A2A | Ro-4494351 | Ro-4494351-002 | Ro-4494351000 ...)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12 Show InChI InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235051
(CHEMBL4076650)Show SMILES COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)c(F)c3)nc12 Show InChI InChI=1S/C21H22F2N4O4S/c1-21(2,31-12-4-5-13(22)14(23)10-12)19(28)26-20-25-16-15(29-3)11-24-18(17(16)32-20)27-6-8-30-9-7-27/h4-5,10-11H,6-9H2,1-3H3,(H,25,26,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235042
(CHEMBL4068032)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3)nc12 Show InChI InChI=1S/C22H24FN3O4S/c1-22(2,30-15-6-4-14(23)5-7-15)20(27)25-21-24-18-17(28-3)9-8-16(19(18)31-21)26-10-12-29-13-11-26/h4-9H,10-13H2,1-3H3,(H,24,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235070
(CHEMBL4081533)Show SMILES COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3F)nc12 Show InChI InChI=1S/C21H22F2N4O4S/c1-21(2,31-14-5-4-12(22)10-13(14)23)19(28)26-20-25-16-15(29-3)11-24-18(17(16)32-20)27-6-8-30-9-7-27/h4-5,10-11H,6-9H2,1-3H3,(H,25,26,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235070
(CHEMBL4081533)Show SMILES COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3F)nc12 Show InChI InChI=1S/C21H22F2N4O4S/c1-21(2,31-14-5-4-12(22)10-13(14)23)19(28)26-20-25-16-15(29-3)11-24-18(17(16)32-20)27-6-8-30-9-7-27/h4-5,10-11H,6-9H2,1-3H3,(H,25,26,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level... |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235049
(CHEMBL4097118)Show SMILES COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3cccc(F)c3)nc12 Show InChI InChI=1S/C21H23FN4O4S/c1-21(2,30-14-6-4-5-13(22)11-14)19(27)25-20-24-16-15(28-3)12-23-18(17(16)31-20)26-7-9-29-10-8-26/h4-6,11-12H,7-10H2,1-3H3,(H,24,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235064
(CHEMBL4103199)Show SMILES COCCOc1cccc(OC(C)(C)C(=O)Nc2nc3c(OC)cnc(N4CCOCC4)c3s2)c1 Show InChI InChI=1S/C24H30N4O6S/c1-24(2,34-17-7-5-6-16(14-17)33-13-12-30-3)22(29)27-23-26-19-18(31-4)15-25-21(20(19)35-23)28-8-10-32-11-9-28/h5-7,14-15H,8-13H2,1-4H3,(H,26,27,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235050
(CHEMBL4099543)Show SMILES COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3c(F)cccc3F)nc12 Show InChI InChI=1S/C21H22F2N4O4S/c1-21(2,31-16-12(22)5-4-6-13(16)23)19(28)26-20-25-15-14(29-3)11-24-18(17(15)32-20)27-7-9-30-10-8-27/h4-6,11H,7-10H2,1-3H3,(H,25,26,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235047
(CHEMBL4102234)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc4OCOc4c3)nc12 Show InChI InChI=1S/C23H25N3O6S/c1-23(2,32-14-4-6-16-18(12-14)31-13-30-16)21(27)25-22-24-19-17(28-3)7-5-15(20(19)33-22)26-8-10-29-11-9-26/h4-7,12H,8-11,13H2,1-3H3,(H,24,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235054
(CHEMBL4067952)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(O)(CC3)C(C)C)nc12 |(9.5,-18.62,;10.85,-19.37,;10.87,-20.9,;9.55,-21.7,;9.57,-23.24,;10.92,-23.99,;10.94,-25.53,;12.29,-26.28,;12.31,-27.81,;10.99,-28.61,;9.64,-27.86,;9.62,-26.32,;12.24,-23.19,;13.72,-23.65,;14.6,-22.39,;16.14,-22.37,;16.93,-23.69,;16.18,-25.03,;18.46,-23.87,;18.02,-25.34,;18.38,-22.34,;19.66,-21.49,;21.03,-22.18,;22.32,-21.33,;21.13,-23.72,;19.84,-24.56,;21.02,-20.65,;22.34,-19.89,;19.7,-19.9,;13.68,-21.16,;12.22,-21.65,)| Show InChI InChI=1S/C23H33N3O4S/c1-15(2)23(28)9-7-22(3,8-10-23)20(27)25-21-24-18-17(29-4)6-5-16(19(18)31-21)26-11-13-30-14-12-26/h5-6,15,28H,7-14H2,1-4H3,(H,24,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth muscle cells using [125I]ET1 as radioligand (Exp 2) |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235057
(CHEMBL4094491)Show SMILES COc1ccc(OC(C)(C)C(=O)Nc2nc3c(OC)ccc(N4CCOCC4)c3s2)cc1OC Show InChI InChI=1S/C24H29N3O6S/c1-24(2,33-15-6-8-17(29-3)19(14-15)31-5)22(28)26-23-25-20-18(30-4)9-7-16(21(20)34-23)27-10-12-32-13-11-27/h6-9,14H,10-13H2,1-5H3,(H,25,26,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 19 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235069
(CHEMBL4075166)Show SMILES COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccccc3F)nc12 Show InChI InChI=1S/C21H23FN4O4S/c1-21(2,30-14-7-5-4-6-13(14)22)19(27)25-20-24-16-15(28-3)12-23-18(17(16)31-20)26-8-10-29-11-9-26/h4-7,12H,8-11H2,1-3H3,(H,24,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 21 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235058
(CHEMBL4073934)Show SMILES COCCOc1cccc(OC(C)(C)C(=O)Nc2nc3c(OC)ccc(N4CCOCC4)c3s2)c1 Show InChI InChI=1S/C25H31N3O6S/c1-25(2,34-18-7-5-6-17(16-18)33-15-14-30-3)23(29)27-24-26-21-20(31-4)9-8-19(22(21)35-24)28-10-12-32-13-11-28/h5-9,16H,10-15H2,1-4H3,(H,26,27,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 22 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2b
(Homo sapiens (Human)) | BDBM50235052
(CHEMBL4099688)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(O)CC3)nc12 |(8.17,-13.78,;9.51,-14.53,;9.54,-16.06,;8.22,-16.86,;8.24,-18.4,;9.59,-19.15,;9.61,-20.69,;10.95,-21.44,;10.98,-22.98,;9.66,-23.77,;8.31,-23.02,;8.29,-21.48,;10.91,-18.36,;12.39,-18.81,;13.27,-17.55,;14.81,-17.53,;15.6,-18.85,;14.85,-20.2,;17.13,-19.03,;16.68,-20.51,;17.04,-17.5,;18.33,-16.65,;19.7,-17.35,;20.99,-16.5,;19.79,-18.88,;18.51,-19.72,;12.34,-16.32,;10.89,-16.81,)| Show InChI InChI=1S/C20H27N3O4S/c1-20(7-5-13(24)6-8-20)18(25)22-19-21-16-15(26-2)4-3-14(17(16)28-19)23-9-11-27-12-10-23/h3-4,13,24H,5-12H2,1-2H3,(H,21,22,25) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 23 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes measured after 90 mins |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235051
(CHEMBL4076650)Show SMILES COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)c(F)c3)nc12 Show InChI InChI=1S/C21H22F2N4O4S/c1-21(2,31-12-4-5-13(22)14(23)10-12)19(28)26-20-25-16-15(29-3)11-24-18(17(16)32-20)27-6-8-30-9-7-27/h4-5,10-11H,6-9H2,1-3H3,(H,25,26,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 24 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level... |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235063
(CHEMBL4061249)Show SMILES COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3cccc(c3)C(F)(F)F)nc12 Show InChI InChI=1S/C22H23F3N4O4S/c1-21(2,33-14-6-4-5-13(11-14)22(23,24)25)19(30)28-20-27-16-15(31-3)12-26-18(17(16)34-20)29-7-9-32-10-8-29/h4-6,11-12H,7-10H2,1-3H3,(H,27,28,30) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 24 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235067
(CHEMBL4061522)Show SMILES CCC1(O)CCC(C)(CC1)C(=O)Nc1nc2c(OC)ccc(N3CCOCC3)c2s1 Show InChI InChI=1S/C22H31N3O4S/c1-4-22(27)9-7-21(2,8-10-22)19(26)24-20-23-17-16(28-3)6-5-15(18(17)30-20)25-11-13-29-14-12-25/h5-6,27H,4,7-14H2,1-3H3,(H,23,24,26) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235050
(CHEMBL4099543)Show SMILES COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3c(F)cccc3F)nc12 Show InChI InChI=1S/C21H22F2N4O4S/c1-21(2,31-16-12(22)5-4-6-13(16)23)19(28)26-20-25-15-14(29-3)11-24-18(17(15)32-20)27-7-9-30-10-8-27/h4-6,11H,7-10H2,1-3H3,(H,25,26,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 27 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level... |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235064
(CHEMBL4103199)Show SMILES COCCOc1cccc(OC(C)(C)C(=O)Nc2nc3c(OC)cnc(N4CCOCC4)c3s2)c1 Show InChI InChI=1S/C24H30N4O6S/c1-24(2,34-17-7-5-6-16(14-17)33-13-12-30-3)22(29)27-23-26-19-18(31-4)15-25-21(20(19)35-23)28-8-10-32-11-9-28/h5-7,14-15H,8-13H2,1-4H3,(H,26,27,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 28 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level... |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235062
(CHEMBL4089405)Show SMILES COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)nc12 Show InChI InChI=1S/C21H23ClN4O4S/c1-21(2,30-14-6-4-13(22)5-7-14)19(27)25-20-24-16-15(28-3)12-23-18(17(16)31-20)26-8-10-29-11-9-26/h4-7,12H,8-11H2,1-3H3,(H,24,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 29 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
In vitro binding affinity towards Dopamine receptor D2 in rat tissue homogenate using [3H]-spiperone as radioligand |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50235052
(CHEMBL4099688)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(O)CC3)nc12 |(8.17,-13.78,;9.51,-14.53,;9.54,-16.06,;8.22,-16.86,;8.24,-18.4,;9.59,-19.15,;9.61,-20.69,;10.95,-21.44,;10.98,-22.98,;9.66,-23.77,;8.31,-23.02,;8.29,-21.48,;10.91,-18.36,;12.39,-18.81,;13.27,-17.55,;14.81,-17.53,;15.6,-18.85,;14.85,-20.2,;17.13,-19.03,;16.68,-20.51,;17.04,-17.5,;18.33,-16.65,;19.7,-17.35,;20.99,-16.5,;19.79,-18.88,;18.51,-19.72,;12.34,-16.32,;10.89,-16.81,)| Show InChI InChI=1S/C20H27N3O4S/c1-20(7-5-13(24)6-8-20)18(25)22-19-21-16-15(26-2)4-3-14(17(16)28-19)23-9-11-27-12-10-23/h3-4,13,24H,5-12H2,1-2H3,(H,21,22,25) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 42 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A1 receptor expressed in HEK293 cell membranes assessed as decrease in CPA/forskolin-induced cAMP level pretre... |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235066
(CHEMBL4072801)Show SMILES COc1cccc(OC(C)(C)C(=O)Nc2nc3c(OC)cnc(N4CCOCC4)c3s2)c1 Show InChI InChI=1S/C22H26N4O5S/c1-22(2,31-15-7-5-6-14(12-15)28-3)20(27)25-21-24-17-16(29-4)13-23-19(18(17)32-21)26-8-10-30-11-9-26/h5-7,12-13H,8-11H2,1-4H3,(H,24,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 42 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth muscle cells using [125I]ET1 as radioligand (Exp 1) |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235071
(CHEMBL4094427)Show SMILES COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc4OCOc4c3)nc12 Show InChI InChI=1S/C22H24N4O6S/c1-22(2,32-13-4-5-14-15(10-13)31-12-30-14)20(27)25-21-24-17-16(28-3)11-23-19(18(17)33-21)26-6-8-29-9-7-26/h4-5,10-11H,6-9,12H2,1-3H3,(H,24,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 42 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Affinity of the Compound for Dopamine receptor D2 in rat striatal membrane was determined in vitro using Dopamine agonist [3H]N-propylnorapomorphine ... |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235059
(CHEMBL4084269)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)nc12 Show InChI InChI=1S/C22H24ClN3O4S/c1-22(2,30-15-6-4-14(23)5-7-15)20(27)25-21-24-18-17(28-3)9-8-16(19(18)31-21)26-10-12-29-13-11-26/h4-9H,10-13H2,1-3H3,(H,24,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 51 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235065
(CHEMBL4073861)Show SMILES COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(C)cc3)nc12 Show InChI InChI=1S/C22H26N4O4S/c1-14-5-7-15(8-6-14)30-22(2,3)20(27)25-21-24-17-16(28-4)13-23-19(18(17)31-21)26-9-11-29-12-10-26/h5-8,13H,9-12H2,1-4H3,(H,24,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 55 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235068
(CHEMBL4086370)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(cc3)C#N)nc12 Show InChI InChI=1S/C23H24N4O4S/c1-23(2,31-16-6-4-15(14-24)5-7-16)21(28)26-22-25-19-18(29-3)9-8-17(20(19)32-22)27-10-12-30-13-11-27/h4-9H,10-13H2,1-3H3,(H,25,26,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 58 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this
Ligand-Target Pair | |
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