Found 411 hits with Last Name = 'ansari' and Initial = 's' 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 |
|---|
D(2) dopamine receptor
(Rattus norvegicus (rat)) | BDBM21397
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1 Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29) | PDB
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| Article
PubMed
| 0.0400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
Curated by PDSP Ki Database
| |
Synapse 15: 169-76 (1993)
Article DOI: 10.1002/syn.890150302
BindingDB Entry DOI: 10.7270/Q2MS3R8Z |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Rattus norvegicus (rat)) | BDBM21397
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1 Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29) | PDB
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| 0.0500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
Curated by PDSP Ki Database
| |
Synapse 15: 169-76 (1993)
Article DOI: 10.1002/syn.890150302
BindingDB Entry DOI: 10.7270/Q2MS3R8Z |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Rattus norvegicus (rat)) | BDBM21397
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1 Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29) | PDB
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| 0.0600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
Curated by PDSP Ki Database
| |
Synapse 15: 169-76 (1993)
Article DOI: 10.1002/syn.890150302
BindingDB Entry DOI: 10.7270/Q2MS3R8Z |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Rattus norvegicus (rat)) | BDBM50008782
(CHEMBL44237 | EPIDEPRIDE | Epidepride;N-(1-Ethyl-p...)Show InChI InChI=1S/C16H23IN2O3/c1-4-19-7-5-6-12(19)10-18-16(20)13-8-11(17)9-14(21-2)15(13)22-3/h8-9,12H,4-7,10H2,1-3H3,(H,18,20)/t12-/m0/s1 | PDB
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| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
Curated by PDSP Ki Database
| |
Synapse 15: 169-76 (1993)
Article DOI: 10.1002/syn.890150302
BindingDB Entry DOI: 10.7270/Q2MS3R8Z |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Rattus norvegicus (rat)) | BDBM50008782
(CHEMBL44237 | EPIDEPRIDE | Epidepride;N-(1-Ethyl-p...)Show InChI InChI=1S/C16H23IN2O3/c1-4-19-7-5-6-12(19)10-18-16(20)13-8-11(17)9-14(21-2)15(13)22-3/h8-9,12H,4-7,10H2,1-3H3,(H,18,20)/t12-/m0/s1 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
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| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
Curated by PDSP Ki Database
| |
Synapse 15: 169-76 (1993)
Article DOI: 10.1002/syn.890150302
BindingDB Entry DOI: 10.7270/Q2MS3R8Z |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Rattus norvegicus (rat)) | BDBM50008782
(CHEMBL44237 | EPIDEPRIDE | Epidepride;N-(1-Ethyl-p...)Show InChI InChI=1S/C16H23IN2O3/c1-4-19-7-5-6-12(19)10-18-16(20)13-8-11(17)9-14(21-2)15(13)22-3/h8-9,12H,4-7,10H2,1-3H3,(H,18,20)/t12-/m0/s1 | PDB
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| 0.120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
Curated by PDSP Ki Database
| |
Synapse 15: 169-76 (1993)
Article DOI: 10.1002/syn.890150302
BindingDB Entry DOI: 10.7270/Q2MS3R8Z |
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
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antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
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| 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
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| 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 | |
D(2) dopamine receptor
(Rattus norvegicus (rat)) | BDBM50241107
(1-(3-(4-(5-chloro-2-oxo-2,3-dihydrobenzo[d]imidazo...)Show SMILES Clc1ccc2n(C3CCN(CCCn4c5ccccc5[nH]c4=O)CC3)c(=O)[nH]c2c1 Show InChI InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30) | PDB
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PubMed
| 0.280 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
Curated by PDSP Ki Database
| |
Synapse 15: 169-76 (1993)
Article DOI: 10.1002/syn.890150302
BindingDB Entry DOI: 10.7270/Q2MS3R8Z |
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
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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) |
D(2) dopamine receptor
(Rattus norvegicus (rat)) | BDBM50241107
(1-(3-(4-(5-chloro-2-oxo-2,3-dihydrobenzo[d]imidazo...)Show SMILES Clc1ccc2n(C3CCN(CCCn4c5ccccc5[nH]c4=O)CC3)c(=O)[nH]c2c1 Show InChI InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30) | PDB
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PubMed
| 0.340 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
Curated by PDSP Ki Database
| |
Synapse 15: 169-76 (1993)
Article DOI: 10.1002/syn.890150302
BindingDB Entry DOI: 10.7270/Q2MS3R8Z |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Rattus norvegicus (rat)) | BDBM50241107
(1-(3-(4-(5-chloro-2-oxo-2,3-dihydrobenzo[d]imidazo...)Show SMILES Clc1ccc2n(C3CCN(CCCn4c5ccccc5[nH]c4=O)CC3)c(=O)[nH]c2c1 Show InChI InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30) | PDB
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| Article
PubMed
| 0.530 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
Curated by PDSP Ki Database
| |
Synapse 15: 169-76 (1993)
Article DOI: 10.1002/syn.890150302
BindingDB Entry DOI: 10.7270/Q2MS3R8Z |
More data for this
Ligand-Target Pair | |
Adenosine deaminase
(Bos taurus (bovine)) | BDBM50451174
(CHEMBL4202457)Show SMILES C[C@H](O)[C@@H](CCc1cccc(Br)c1)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C16H18BrN5O/c1-10(23)13(6-5-11-3-2-4-12(17)7-11)22-9-21-14-15(18)19-8-20-16(14)22/h2-4,7-10,13,23H,5-6H2,1H3,(H2,18,19,20)/t10-,13+/m0/s1 | PDB
MMDB
KEGG
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GoogleScholar
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| PC cid
PC sid
UniChem
| Article
PubMed
| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition |
Bioorg Med Chem 25: 5799-5819 (2017)
Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X |
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
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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 deaminase
(Bos taurus (bovine)) | BDBM50451177
(CHEMBL4210264)Show SMILES C[C@H](O)[C@@H](CCc1cccc(c1)C(F)(F)F)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C17H18F3N5O/c1-10(26)13(25-9-24-14-15(21)22-8-23-16(14)25)6-5-11-3-2-4-12(7-11)17(18,19)20/h2-4,7-10,13,26H,5-6H2,1H3,(H2,21,22,23)/t10-,13+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| 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
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition |
Bioorg Med Chem 25: 5799-5819 (2017)
Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X |
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 deaminase
(Bos taurus (bovine)) | BDBM50451169
(CHEMBL4207346)Show SMILES C[C@H](O)[C@@H](CCc1cccc(F)c1)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C16H18FN5O/c1-10(23)13(6-5-11-3-2-4-12(17)7-11)22-9-21-14-15(18)19-8-20-16(14)22/h2-4,7-10,13,23H,5-6H2,1H3,(H2,18,19,20)/t10-,13+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
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GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition |
Bioorg Med Chem 25: 5799-5819 (2017)
Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X |
More data for this
Ligand-Target Pair | |
Adenosine deaminase
(Bos taurus (bovine)) | BDBM50451140
(CHEMBL4216271)Show SMILES C[C@H](O)[C@@H](CCc1cccc(c1)C(=O)N(C)C)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C19H24N6O2/c1-12(26)15(25-11-23-16-17(20)21-10-22-18(16)25)8-7-13-5-4-6-14(9-13)19(27)24(2)3/h4-6,9-12,15,26H,7-8H2,1-3H3,(H2,20,21,22)/t12-,15+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| 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
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition |
Bioorg Med Chem 25: 5799-5819 (2017)
Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X |
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 deaminase
(Bos taurus (bovine)) | BDBM50451139
(CHEMBL4204605)Show SMILES C[C@H](O)[C@@H](CCc1cccc(c1)C(=O)NC1CCCC1)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C22H28N6O2/c1-14(29)18(28-13-26-19-20(23)24-12-25-21(19)28)10-9-15-5-4-6-16(11-15)22(30)27-17-7-2-3-8-17/h4-6,11-14,17-18,29H,2-3,7-10H2,1H3,(H,27,30)(H2,23,24,25)/t14-,18+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| 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
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition |
Bioorg Med Chem 25: 5799-5819 (2017)
Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X |
More data for this
Ligand-Target Pair | |
Adenosine deaminase
(Bos taurus (bovine)) | BDBM50451167
(CHEMBL4206823)Show SMILES C[C@H](O)[C@@H](CCC1CCCCC1)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C16H25N5O/c1-11(22)13(8-7-12-5-3-2-4-6-12)21-10-20-14-15(17)18-9-19-16(14)21/h9-13,22H,2-8H2,1H3,(H2,17,18,19)/t11-,13+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition |
Bioorg Med Chem 25: 5799-5819 (2017)
Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X |
More data for this
Ligand-Target Pair | |
Adenosine deaminase
(Bos taurus (bovine)) | BDBM50451164
(CHEMBL4208941)Show SMILES C[C@H](O)[C@@H](CCc1cccc(c1)-c1cnccn1)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C20H21N7O/c1-13(28)17(27-12-26-18-19(21)24-11-25-20(18)27)6-5-14-3-2-4-15(9-14)16-10-22-7-8-23-16/h2-4,7-13,17,28H,5-6H2,1H3,(H2,21,24,25)/t13-,17+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition |
Bioorg Med Chem 25: 5799-5819 (2017)
Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X |
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 deaminase
(Bos taurus (bovine)) | BDBM50451168
(CHEMBL4211702)Show SMILES CCc1ccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc23)s1 |r| Show InChI InChI=1S/C16H21N5OS/c1-3-11-4-5-12(23-11)6-7-13(10(2)22)21-9-20-14-15(17)18-8-19-16(14)21/h4-5,8-10,13,22H,3,6-7H2,1-2H3,(H2,17,18,19)/t10-,13+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| 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
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition |
Bioorg Med Chem 25: 5799-5819 (2017)
Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X |
More data for this
Ligand-Target Pair | |
Adenosine deaminase
(Bos taurus (bovine)) | BDBM50451173
(CHEMBL4214254)Show SMILES COC(=O)c1cccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc23)c1 |r| Show InChI InChI=1S/C18H21N5O3/c1-11(24)14(23-10-22-15-16(19)20-9-21-17(15)23)7-6-12-4-3-5-13(8-12)18(25)26-2/h3-5,8-11,14,24H,6-7H2,1-2H3,(H2,19,20,21)/t11-,14+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition |
Bioorg Med Chem 25: 5799-5819 (2017)
Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X |
More data for this
Ligand-Target Pair | |
Adenosine deaminase
(Bos taurus (bovine)) | BDBM28393
((+)-EHNA | (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-...)Show InChI InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| MMDB
PDB
Article
PubMed
| 2.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition |
Bioorg Med Chem 25: 5799-5819 (2017)
Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Adenosine deaminase
(Bos taurus (bovine)) | BDBM50451138
(CHEMBL4203116)Show SMILES C[C@H](O)[C@@H](CCc1cccc(c1)C(=O)N1CCCC1)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C21H26N6O2/c1-14(28)17(27-13-25-18-19(22)23-12-24-20(18)27)8-7-15-5-4-6-16(11-15)21(29)26-9-2-3-10-26/h4-6,11-14,17,28H,2-3,7-10H2,1H3,(H2,22,23,24)/t14-,17+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition |
Bioorg Med Chem 25: 5799-5819 (2017)
Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X |
More data for this
Ligand-Target Pair | |
Adenosine deaminase
(Bos taurus (bovine)) | BDBM50451165
(CHEMBL4204068)Show SMILES C[C@H](O)[C@@H](CCc1cccc(c1)-c1ccccn1)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C21H22N6O/c1-14(28)18(27-13-26-19-20(22)24-12-25-21(19)27)9-8-15-5-4-6-16(11-15)17-7-2-3-10-23-17/h2-7,10-14,18,28H,8-9H2,1H3,(H2,22,24,25)/t14-,18+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition |
Bioorg Med Chem 25: 5799-5819 (2017)
Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X |
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 deaminase
(Bos taurus (bovine)) | BDBM50451166
(CHEMBL4209345)Show SMILES C[C@H](O)[C@@H](CCc1cccc(c1)-c1nccs1)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C19H20N6OS/c1-12(26)15(25-11-24-16-17(20)22-10-23-18(16)25)6-5-13-3-2-4-14(9-13)19-21-7-8-27-19/h2-4,7-12,15,26H,5-6H2,1H3,(H2,20,22,23)/t12-,15+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| 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
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition |
Bioorg Med Chem 25: 5799-5819 (2017)
Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X |
More data for this
Ligand-Target Pair | |
Adenosine deaminase
(Bos taurus (bovine)) | BDBM50451141
(CHEMBL4216791)Show SMILES CNC(=O)c1cccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc23)c1 |r| Show InChI InChI=1S/C18H22N6O2/c1-11(25)14(24-10-23-15-16(19)21-9-22-17(15)24)7-6-12-4-3-5-13(8-12)18(26)20-2/h3-5,8-11,14,25H,6-7H2,1-2H3,(H,20,26)(H2,19,21,22)/t11-,14+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition |
Bioorg Med Chem 25: 5799-5819 (2017)
Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X |
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 deaminase
(Bos taurus (bovine)) | BDBM50451142
(CHEMBL4211824)Show SMILES C[C@H](O)[C@@H](CCc1cccc(c1)C(N)=O)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C17H20N6O2/c1-10(24)13(6-5-11-3-2-4-12(7-11)16(19)25)23-9-22-14-15(18)20-8-21-17(14)23/h2-4,7-10,13,24H,5-6H2,1H3,(H2,19,25)(H2,18,20,21)/t10-,13+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition |
Bioorg Med Chem 25: 5799-5819 (2017)
Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X |
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 deaminase
(Bos taurus (bovine)) | BDBM50451158
(CHEMBL4218202)Show SMILES C[C@H](O)[C@@H](CCc1cccc(CO)c1)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C17H21N5O2/c1-11(24)14(6-5-12-3-2-4-13(7-12)8-23)22-10-21-15-16(18)19-9-20-17(15)22/h2-4,7,9-11,14,23-24H,5-6,8H2,1H3,(H2,18,19,20)/t11-,14+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 4.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition |
Bioorg Med Chem 25: 5799-5819 (2017)
Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X |
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 deaminase
(Bos taurus (bovine)) | BDBM50451171
(CHEMBL4214511)Show SMILES C[C@H](O)[C@@H](CCc1ccc(cc1)C(F)(F)F)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C17H18F3N5O/c1-10(26)13(25-9-24-14-15(21)22-8-23-16(14)25)7-4-11-2-5-12(6-3-11)17(18,19)20/h2-3,5-6,8-10,13,26H,4,7H2,1H3,(H2,21,22,23)/t10-,13+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 5.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition |
Bioorg Med Chem 25: 5799-5819 (2017)
Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X |
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 deaminase
(Bos taurus (bovine)) | BDBM50451178
(CHEMBL4203469)Show SMILES C[C@H](O)[C@@H](CCc1cccc(c1)C(F)(F)F)n1cnc(c1)C(N)=O |r| Show InChI InChI=1S/C16H18F3N3O2/c1-10(23)14(22-8-13(15(20)24)21-9-22)6-5-11-3-2-4-12(7-11)16(17,18)19/h2-4,7-10,14,23H,5-6H2,1H3,(H2,20,24)/t10-,14+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| 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
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition |
Bioorg Med Chem 25: 5799-5819 (2017)
Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X |
More data for this
Ligand-Target Pair | |
Adenosine deaminase
(Bos taurus (bovine)) | BDBM50451170
(CHEMBL4214658)Show SMILES C[C@H](O)[C@@H](CCc1ccccc1C(F)(F)F)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C17H18F3N5O/c1-10(26)13(25-9-24-14-15(21)22-8-23-16(14)25)7-6-11-4-2-3-5-12(11)17(18,19)20/h2-5,8-10,13,26H,6-7H2,1H3,(H2,21,22,23)/t10-,13+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 6.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition |
Bioorg Med Chem 25: 5799-5819 (2017)
Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X |
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 | |
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