Found 1174 hits with Last Name = 'zeng' and Initial = 'd' 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 |
|---|
UDP-3-O-acyl-N-acetylglucosamine deacetylase
(Escherichia coli) | BDBM50483252
(CHEMBL1643369)Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc1ccc(N)cc1)C(=O)NO |r| Show InChI InChI=1S/C21H19N3O4/c1-14(25)19(21(27)24-28)23-20(26)17-10-6-15(7-11-17)4-2-3-5-16-8-12-18(22)13-9-16/h6-14,19,25,28H,22H2,1H3,(H,23,26)(H,24,27)/t14-,19+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet 
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Jilin University
Curated by ChEMBL
| Assay Description
Inhibition of Escherichia coli LpxC |
Bioorg Med Chem 19: 852-60 (2011)
Article DOI: 10.1016/j.bmc.2010.12.017
BindingDB Entry DOI: 10.7270/Q2DV1NQM |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
UDP-3-O-acyl-N-acetylglucosamine deacetylase
(Escherichia coli) | BDBM50483252
(CHEMBL1643369)Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc1ccc(N)cc1)C(=O)NO |r| Show InChI InChI=1S/C21H19N3O4/c1-14(25)19(21(27)24-28)23-20(26)17-10-6-15(7-11-17)4-2-3-5-16-8-12-18(22)13-9-16/h6-14,19,25,28H,22H2,1H3,(H,23,26)(H,24,27)/t14-,19+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
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| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Jilin University
Curated by ChEMBL
| Assay Description
Inhibition of Escherichia coli LpxC |
Bioorg Med Chem 19: 852-60 (2011)
Article DOI: 10.1016/j.bmc.2010.12.017
BindingDB Entry DOI: 10.7270/Q2DV1NQM |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50196560
((2R,3R,4S,5R)-2-(6-(bicyclo[2.2.1]heptan-1-ylamino...)Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC34CCC(CC3)C4)nc(nc12)-n1cccn1 Show InChI InChI=1S/C20H25N7O4/c28-9-12-14(29)15(30)18(31-12)26-10-21-13-16(25-20-4-2-11(8-20)3-5-20)23-19(24-17(13)26)27-7-1-6-22-27/h1,6-7,10-12,14-15,18,28-30H,2-5,8-9H2,(H,23,24,25)/t11?,12-,14-,15-,18-,20?/m1/s1 | PDB
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes |
Bioorg Med Chem Lett 17: 161-6 (2006)
Article DOI: 10.1016/j.bmcl.2006.09.065
BindingDB Entry DOI: 10.7270/Q2KK9BDP |
More data for this
Ligand-Target Pair | |
UDP-3-O-acyl-N-acetylglucosamine deacetylase
(Escherichia coli) | BDBM92267
(CS257)Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc1ccccc1)C(=O)NO Show InChI InChI=1S/C21H18N2O4/c1-15(24)19(21(26)23-27)22-20(25)18-13-11-17(12-14-18)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-15,19,24,27H,1H3,(H,22,25)(H,23,26)/t15-,19+/m1/s1 | PDB
MMDB
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| MMDB
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| PDB
Article
PubMed
| 0.550 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Jilin University
Curated by ChEMBL
| Assay Description
Inhibition of Escherichia coli LpxC |
Bioorg Med Chem 19: 852-60 (2011)
Article DOI: 10.1016/j.bmc.2010.12.017
BindingDB Entry DOI: 10.7270/Q2DV1NQM |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
UDP-3-O-acyl-N-acetylglucosamine deacetylase
(Escherichia coli) | BDBM92267
(CS257)Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc1ccccc1)C(=O)NO Show InChI InChI=1S/C21H18N2O4/c1-15(24)19(21(26)23-27)22-20(25)18-13-11-17(12-14-18)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-15,19,24,27H,1H3,(H,22,25)(H,23,26)/t15-,19+/m1/s1 | PDB
MMDB
KEGG
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| MMDB
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| PDB
Article
PubMed
| 0.550 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Jilin University
Curated by ChEMBL
| Assay Description
Inhibition of Escherichia coli LpxC |
Bioorg Med Chem 19: 852-60 (2011)
Article DOI: 10.1016/j.bmc.2010.12.017
BindingDB Entry DOI: 10.7270/Q2DV1NQM |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50196555
(1-(9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl...)Show SMILES CCNC(=O)c1cnn(c1)-c1nc(Nc2ccc3ccccc3n2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 Show InChI InChI=1S/C25H25N9O5/c1-2-26-23(38)14-9-28-34(10-14)25-31-21(30-17-8-7-13-5-3-4-6-15(13)29-17)18-22(32-25)33(12-27-18)24-20(37)19(36)16(11-35)39-24/h3-10,12,16,19-20,24,35-37H,2,11H2,1H3,(H,26,38)(H,29,30,31,32)/t16-,19-,20-,24-/m1/s1 | PDB
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| Article
PubMed
| 0.570 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells |
Bioorg Med Chem Lett 17: 161-6 (2006)
Article DOI: 10.1016/j.bmcl.2006.09.065
BindingDB Entry DOI: 10.7270/Q2KK9BDP |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM10847
(1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dion...)Show InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) | PDB
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| DrugBank
Article
PubMed
| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity for adenosine A1 receptor by using as [3H]-CPX iradioligand n membranes from Chinese hamster ovary cells |
Bioorg Med Chem Lett 15: 609-12 (2005)
Article DOI: 10.1016/j.bmcl.2004.11.044
BindingDB Entry DOI: 10.7270/Q29K49QX |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM10847
(1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dion...)Show InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) | PDB
MMDB
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| DrugBank
PDB
Article
PubMed
| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity for adenosine A2a receptor by using as [3H]-ZM-241,385 radioligand in membranes from HEK-A2A cells |
Bioorg Med Chem Lett 15: 609-12 (2005)
Article DOI: 10.1016/j.bmcl.2004.11.044
BindingDB Entry DOI: 10.7270/Q29K49QX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50196557
(1-(6-(cyclopentylamino)-9-((2R,3R,4S,5R)-3,4-dihyd...)Show SMILES NC(=O)c1cnn(c1)-c1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 Show InChI InChI=1S/C19H24N8O5/c20-15(31)9-5-22-27(6-9)19-24-16(23-10-3-1-2-4-10)12-17(25-19)26(8-21-12)18-14(30)13(29)11(7-28)32-18/h5-6,8,10-11,13-14,18,28-30H,1-4,7H2,(H2,20,31)(H,23,24,25)/t11-,13-,14-,18-/m1/s1 | PDB
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PC cid
PC sid
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| Article
PubMed
| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes |
Bioorg Med Chem Lett 17: 161-6 (2006)
Article DOI: 10.1016/j.bmcl.2006.09.065
BindingDB Entry DOI: 10.7270/Q2KK9BDP |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50196558
(1-(6-(p-toluidino)-9-((2R,3R,4S,5R)-3,4-dihydroxy-...)Show SMILES CCNC(=O)c1cnn(c1)-c1nc(Nc2ccc(C)cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 Show InChI InChI=1S/C23H26N8O5/c1-3-24-21(35)13-8-26-31(9-13)23-28-19(27-14-6-4-12(2)5-7-14)16-20(29-23)30(11-25-16)22-18(34)17(33)15(10-32)36-22/h4-9,11,15,17-18,22,32-34H,3,10H2,1-2H3,(H,24,35)(H,27,28,29)/t15-,17-,18-,22-/m1/s1 | PDB
Reactome pathway
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells |
Bioorg Med Chem Lett 17: 161-6 (2006)
Article DOI: 10.1016/j.bmcl.2006.09.065
BindingDB Entry DOI: 10.7270/Q2KK9BDP |
More data for this
Ligand-Target Pair | |
Vesicular acetylcholine transporter
(Homo sapiens (Human)) | BDBM50437713
(CHEMBL2409366)Show SMILES CNc1ccc(cc1)C(=O)C1CCN(CC1)[C@H]1Cc2ccccc2C[C@@H]1O |r| Show InChI InChI=1S/C23H28N2O2/c1-24-20-8-6-16(7-9-20)23(27)17-10-12-25(13-11-17)21-14-18-4-2-3-5-19(18)15-22(21)26/h2-9,17,21-22,24,26H,10-15H2,1H3/t21-,22-/m0/s1 | KEGG
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 0.780 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Washington University School of Medicine
Curated by ChEMBL
| Assay Description
Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs |
J Med Chem 56: 6216-33 (2013)
Article DOI: 10.1021/jm400664x
BindingDB Entry DOI: 10.7270/Q2930VMV |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM21173
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18) | PDB
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PC sid
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| Article
PubMed
| 0.900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells |
J Med Chem 49: 3682-92 (2006)
Article DOI: 10.1021/jm051268+
BindingDB Entry DOI: 10.7270/Q21V5DMG |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50196563
(CHEMBL392958 | ethyl 1-(6-(cyclopentylamino)-9-((2...)Show SMILES CCOC(=O)c1cnn(c1)-c1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 Show InChI InChI=1S/C21H27N7O6/c1-2-33-20(32)11-7-23-28(8-11)21-25-17(24-12-5-3-4-6-12)14-18(26-21)27(10-22-14)19-16(31)15(30)13(9-29)34-19/h7-8,10,12-13,15-16,19,29-31H,2-6,9H2,1H3,(H,24,25,26)/t13-,15-,16-,19-/m1/s1 | PDB
Reactome pathway
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| CHEMBL
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PC sid
UniChem
Patents
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| Article
PubMed
| 0.900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes |
Bioorg Med Chem Lett 17: 161-6 (2006)
Article DOI: 10.1016/j.bmcl.2006.09.065
BindingDB Entry DOI: 10.7270/Q2KK9BDP |
More data for this
Ligand-Target Pair | |
Vesicular acetylcholine transporter
(Homo sapiens (Human)) | BDBM50437722
(CHEMBL2409373)Show SMILES CN(C)c1ccc(cc1)C(=O)C1CCN(CC1)[C@@H]1Cc2ccccc2C[C@H]1O |r| Show InChI InChI=1S/C24H30N2O2/c1-25(2)21-9-7-17(8-10-21)24(28)18-11-13-26(14-12-18)22-15-19-5-3-4-6-20(19)16-23(22)27/h3-10,18,22-23,27H,11-16H2,1-2H3/t22-,23-/m1/s1 | KEGG
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 0.930 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Washington University School of Medicine
Curated by ChEMBL
| Assay Description
Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs |
J Med Chem 56: 6216-33 (2013)
Article DOI: 10.1021/jm400664x
BindingDB Entry DOI: 10.7270/Q2930VMV |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50196541
(1-(6-(cyclopentylamino)-9-((2R,3R,4S,5R)-3,4-dihyd...)Show SMILES CCNC(=O)c1cnn(c1)-c1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 Show InChI InChI=1S/C21H28N8O5/c1-2-22-19(33)11-7-24-29(8-11)21-26-17(25-12-5-3-4-6-12)14-18(27-21)28(10-23-14)20-16(32)15(31)13(9-30)34-20/h7-8,10,12-13,15-16,20,30-32H,2-6,9H2,1H3,(H,22,33)(H,25,26,27)/t13-,15-,16-,20-/m1/s1 | PDB
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes |
Bioorg Med Chem Lett 17: 161-6 (2006)
Article DOI: 10.1016/j.bmcl.2006.09.065
BindingDB Entry DOI: 10.7270/Q2KK9BDP |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2b
(Homo sapiens (Human)) | BDBM50188578
(8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-...)Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1cnn(Cc2cccc(c2)C(F)(F)F)c1 Show InChI InChI=1S/C18H15F3N6O2/c1-25-15-13(16(28)26(2)17(25)29)23-14(24-15)11-7-22-27(9-11)8-10-4-3-5-12(6-10)18(19,20)21/h3-7,9H,8H2,1-2H3,(H,23,24) | PDB
NCI pathway
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells |
J Med Chem 49: 3682-92 (2006)
Article DOI: 10.1021/jm051268+
BindingDB Entry DOI: 10.7270/Q21V5DMG |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2b
(Homo sapiens (Human)) | BDBM50188578
(8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-...)Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1cnn(Cc2cccc(c2)C(F)(F)F)c1 Show InChI InChI=1S/C18H15F3N6O2/c1-25-15-13(16(28)26(2)17(25)29)23-14(24-15)11-7-22-27(9-11)8-10-4-3-5-12(6-10)18(19,20)21/h3-7,9H,8H2,1-2H3,(H,23,24) | PDB
NCI pathway
Reactome pathway
KEGG
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| 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 |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells |
J Med Chem 51: 2267-78 (2008)
Article DOI: 10.1021/jm7014815
BindingDB Entry DOI: 10.7270/Q2MC90W2 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2b
(Homo sapiens (Human)) | BDBM50176751
(8-(1-((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)-1H-py...)Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cnn(Cc2nc(no2)-c2ccccc2)c1 Show InChI InChI=1S/C23H24N8O3/c1-3-10-30-21-18(22(32)31(11-4-2)23(30)33)26-19(27-21)16-12-24-29(13-16)14-17-25-20(28-34-17)15-8-6-5-7-9-15/h5-9,12-13H,3-4,10-11,14H2,1-2H3,(H,26,27) | PDB
NCI pathway
Reactome pathway
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| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from Adenosine A2B receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 302-6 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.002
BindingDB Entry DOI: 10.7270/Q2154GM1 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50196543
(1-(6-(bicyclo[2.2.1]heptan-1-ylamino)-9-((2R,3R,4S...)Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC34CCC(CC3)C4)nc(nc12)-n1cc(cn1)C(O)=O Show InChI InChI=1S/C21H25N7O6/c29-8-12-14(30)15(31)18(34-12)27-9-22-13-16(26-21-3-1-10(5-21)2-4-21)24-20(25-17(13)27)28-7-11(6-23-28)19(32)33/h6-7,9-10,12,14-15,18,29-31H,1-5,8H2,(H,32,33)(H,24,25,26)/t10?,12-,14-,15-,18-,21?/m1/s1 | PDB
Reactome pathway
KEGG
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UniChem
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| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes |
Bioorg Med Chem Lett 17: 161-6 (2006)
Article DOI: 10.1016/j.bmcl.2006.09.065
BindingDB Entry DOI: 10.7270/Q2KK9BDP |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50118812
((2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylami...)Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r| Show InChI InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1 | PDB
Reactome pathway
KEGG
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| Article
PubMed
| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I]-AB MECA from recombinant human adenosine A3 receptor expressed in HEK cells |
J Med Chem 47: 4766-73 (2004)
Article DOI: 10.1021/jm049682h
BindingDB Entry DOI: 10.7270/Q2959JBN |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50152088
(2-[6-Amino-2-(1-benzyl-1H-pyrazol-4-yl)-purin-9-yl...)Show SMILES Nc1nc(nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O)-c1cnn(Cc2ccccc2)c1 Show InChI InChI=1S/C20H21N7O4/c21-17-14-19(27(10-22-14)20-16(30)15(29)13(9-28)31-20)25-18(24-17)12-6-23-26(8-12)7-11-4-2-1-3-5-11/h1-6,8,10,13,15-16,20,28-30H,7,9H2,(H2,21,24,25)/t13-,15-,16-,20?/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Patents
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| Article
PubMed
| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]CGS-21680 from recombinant human adenosine A2a receptor expressed in HEK cells |
J Med Chem 47: 4766-73 (2004)
Article DOI: 10.1021/jm049682h
BindingDB Entry DOI: 10.7270/Q2959JBN |
More data for this
Ligand-Target Pair | |
Vesicular acetylcholine transporter
(Homo sapiens (Human)) | BDBM50292911
((+/-)-trans-2-Hydroxy-3-(4-(4-aminobenzoyl)piperid...)Show SMILES Nc1ccc(cc1)C(=O)C1CCN(CC1)[C@@H]1Cc2ccccc2C[C@H]1O |r| Show InChI InChI=1S/C22H26N2O2/c23-19-7-5-15(6-8-19)22(26)16-9-11-24(12-10-16)20-13-17-3-1-2-4-18(17)14-21(20)25/h1-8,16,20-21,25H,9-14,23H2/t20-,21-/m1/s1 | KEGG
UniProtKB/SwissProt
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UniChem
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| Article
PubMed
| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Washington University School of Medicine
Curated by ChEMBL
| Assay Description
Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs |
J Med Chem 56: 6216-33 (2013)
Article DOI: 10.1021/jm400664x
BindingDB Entry DOI: 10.7270/Q2930VMV |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50196564
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(methylamino)...)Show SMILES CNc1nc(nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)-n1cc(cn1)-c1ccccn1 Show InChI InChI=1S/C19H20N8O4/c1-20-16-13-17(26(9-22-13)18-15(30)14(29)12(8-28)31-18)25-19(24-16)27-7-10(6-23-27)11-4-2-3-5-21-11/h2-7,9,12,14-15,18,28-30H,8H2,1H3,(H,20,24,25)/t12-,14-,15-,18-/m1/s1 | PDB
Reactome pathway
KEGG
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PC sid
UniChem
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| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells |
Bioorg Med Chem Lett 17: 161-6 (2006)
Article DOI: 10.1016/j.bmcl.2006.09.065
BindingDB Entry DOI: 10.7270/Q2KK9BDP |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50152070
(2-Hydroxymethyl-5-[6-methylamino-2-(4-pyridin-3-yl...)Show SMILES CNc1nc(nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O)-n1cc(cn1)-c1cccnc1 Show InChI InChI=1S/C19H20N8O4/c1-20-16-13-17(26(9-22-13)18-15(30)14(29)12(8-28)31-18)25-19(24-16)27-7-11(6-23-27)10-3-2-4-21-5-10/h2-7,9,12,14-15,18,28-30H,8H2,1H3,(H,20,24,25)/t12-,14-,15-,18?/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I]-AB MECA from recombinant human adenosine A3 receptor expressed in HEK cells |
J Med Chem 47: 4766-73 (2004)
Article DOI: 10.1021/jm049682h
BindingDB Entry DOI: 10.7270/Q2959JBN |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2b
(Homo sapiens (Human)) | BDBM50086170
((4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-di...)Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1 Show InChI InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30) | PDB
NCI pathway
Reactome pathway
KEGG
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CHEMBL
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| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells |
J Med Chem 49: 3682-92 (2006)
Article DOI: 10.1021/jm051268+
BindingDB Entry DOI: 10.7270/Q21V5DMG |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2b
(Homo sapiens (Human)) | BDBM50086170
((4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-di...)Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1 Show InChI InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30) | PDB
NCI pathway
Reactome pathway
KEGG
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CHEMBL
MCE
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| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity against Adenosine A2b receptor labeled by [3H]-ZM-241,385 in membranes prepared from HEK-A2B cells |
Bioorg Med Chem Lett 15: 609-12 (2005)
Article DOI: 10.1016/j.bmcl.2004.11.044
BindingDB Entry DOI: 10.7270/Q29K49QX |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50196569
(CHEMBL232516 | N-benzyl-1-(9-((2R,3R,4S,5R)-3,4-di...)Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@H]3CCCO3)nc(nc12)-n1cc(cn1)C(=O)NCc1ccccc1 Show InChI InChI=1S/C25H28N8O6/c34-12-16-19(35)20(36)24(39-16)32-13-27-18-21(29-17-7-4-8-38-17)30-25(31-22(18)32)33-11-15(10-28-33)23(37)26-9-14-5-2-1-3-6-14/h1-3,5-6,10-11,13,16-17,19-20,24,34-36H,4,7-9,12H2,(H,26,37)(H,29,30,31)/t16-,17-,19-,20-,24-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes |
Bioorg Med Chem Lett 17: 161-6 (2006)
Article DOI: 10.1016/j.bmcl.2006.09.065
BindingDB Entry DOI: 10.7270/Q2KK9BDP |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2b
(Homo sapiens (Human)) | BDBM50376936
(CHEMBL408266)Show SMILES CCn1c(=O)n(C)c2nc([nH]c2c1=O)-c1cnn(Cc2ccccc2)c1 Show InChI InChI=1S/C18H18N6O2/c1-3-24-17(25)14-16(22(2)18(24)26)21-15(20-14)13-9-19-23(11-13)10-12-7-5-4-6-8-12/h4-9,11H,3,10H2,1-2H3,(H,20,21) | PDB
NCI pathway
Reactome pathway
KEGG
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| CHEMBL
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PC sid
UniChem
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells |
J Med Chem 51: 2267-78 (2008)
Article DOI: 10.1021/jm7014815
BindingDB Entry DOI: 10.7270/Q2MC90W2 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50152086
(2-Hydroxymethyl-5-[6-methylamino-2-(4-pyridin-2-yl...)Show SMILES CNc1nc(nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O)-n1cc(cn1)-c1ccccn1 Show InChI InChI=1S/C19H20N8O4/c1-20-16-13-17(26(9-22-13)18-15(30)14(29)12(8-28)31-18)25-19(24-16)27-7-10(6-23-27)11-4-2-3-5-21-11/h2-7,9,12,14-15,18,28-30H,8H2,1H3,(H,20,24,25)/t12-,14-,15-,18?/m1/s1 | PDB
Reactome pathway
KEGG
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| CHEMBL
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PC sid
UniChem
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I]-AB MECA from recombinant human adenosine A3 receptor expressed in HEK cells |
J Med Chem 47: 4766-73 (2004)
Article DOI: 10.1021/jm049682h
BindingDB Entry DOI: 10.7270/Q2959JBN |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50152087
(2-[2-(4-Benzooxazol-2-yl-pyrazol-1-yl)-6-methylami...)Show SMILES CNc1nc(nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O)-n1cc(cn1)-c1nc2ccccc2o1 Show InChI InChI=1S/C21H20N8O5/c1-22-17-14-18(28(9-23-14)20-16(32)15(31)13(8-30)34-20)27-21(26-17)29-7-10(6-24-29)19-25-11-4-2-3-5-12(11)33-19/h2-7,9,13,15-16,20,30-32H,8H2,1H3,(H,22,26,27)/t13-,15-,16-,20?/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I]-AB MECA from recombinant human adenosine A3 receptor expressed in HEK cells |
J Med Chem 47: 4766-73 (2004)
Article DOI: 10.1021/jm049682h
BindingDB Entry DOI: 10.7270/Q2959JBN |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50196546
(1-(6-(cyclopentylamino)-9-((2R,3R,4S,5R)-3,4-dihyd...)Show SMILES CNC(=O)c1cnn(c1)-c1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 Show InChI InChI=1S/C20H26N8O5/c1-21-18(32)10-6-23-28(7-10)20-25-16(24-11-4-2-3-5-11)13-17(26-20)27(9-22-13)19-15(31)14(30)12(8-29)33-19/h6-7,9,11-12,14-15,19,29-31H,2-5,8H2,1H3,(H,21,32)(H,24,25,26)/t12-,14-,15-,19-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
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GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes |
Bioorg Med Chem Lett 17: 161-6 (2006)
Article DOI: 10.1016/j.bmcl.2006.09.065
BindingDB Entry DOI: 10.7270/Q2KK9BDP |
More data for this
Ligand-Target Pair | |
Vesicular acetylcholine transporter
(Homo sapiens (Human)) | BDBM50292907
((+)-trans-(4-fluorophenyl)(1-(3-hydroxy-1,2,3,4-te...)Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)C(=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C22H24FNO2/c23-19-7-5-15(6-8-19)22(26)16-9-11-24(12-10-16)20-13-17-3-1-2-4-18(17)14-21(20)25/h1-8,16,20-21,25H,9-14H2/t20-,21-/m1/s1 | KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Washington University School of Medicine
Curated by ChEMBL
| Assay Description
Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs |
J Med Chem 56: 6216-33 (2013)
Article DOI: 10.1021/jm400664x
BindingDB Entry DOI: 10.7270/Q2930VMV |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50196540
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2-(4-(hydroxyme...)Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccccn3)nc(nc12)-n1cc(CO)cn1 Show InChI InChI=1S/C19H20N8O5/c28-7-10-5-22-27(6-10)19-24-16(23-12-3-1-2-4-20-12)13-17(25-19)26(9-21-13)18-15(31)14(30)11(8-29)32-18/h1-6,9,11,14-15,18,28-31H,7-8H2,(H,20,23,24,25)/t11-,14-,15-,18-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells |
Bioorg Med Chem Lett 17: 161-6 (2006)
Article DOI: 10.1016/j.bmcl.2006.09.065
BindingDB Entry DOI: 10.7270/Q2KK9BDP |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50196566
(CHEMBL234974 | ethyl 1-(6-(bicyclo[2.2.1]heptan-1-...)Show SMILES CCOC(=O)c1cnn(c1)-c1nc(NC23CCC(CC2)C3)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 Show InChI InChI=1S/C23H29N7O6/c1-2-35-21(34)13-8-25-30(9-13)22-26-18(28-23-5-3-12(7-23)4-6-23)15-19(27-22)29(11-24-15)20-17(33)16(32)14(10-31)36-20/h8-9,11-12,14,16-17,20,31-33H,2-7,10H2,1H3,(H,26,27,28)/t12?,14-,16-,17-,20-,23?/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes |
Bioorg Med Chem Lett 17: 161-6 (2006)
Article DOI: 10.1016/j.bmcl.2006.09.065
BindingDB Entry DOI: 10.7270/Q2KK9BDP |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50196552
(CHEMBL398588 | ethyl 1-(9-((2R,3R,4S,5R)-3,4-dihyd...)Show SMILES CCOC(=O)c1cnn(c1)-c1nc(N[C@H]2CCCO2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 Show InChI InChI=1S/C20H25N7O7/c1-2-32-19(31)10-6-22-27(7-10)20-24-16(23-12-4-3-5-33-12)13-17(25-20)26(9-21-13)18-15(30)14(29)11(8-28)34-18/h6-7,9,11-12,14-15,18,28-30H,2-5,8H2,1H3,(H,23,24,25)/t11-,12-,14-,15-,18-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes |
Bioorg Med Chem Lett 17: 161-6 (2006)
Article DOI: 10.1016/j.bmcl.2006.09.065
BindingDB Entry DOI: 10.7270/Q2KK9BDP |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50152071
(2-Hydroxymethyl-5-[6-methylamino-2-(4-quinolin-2-y...)Show SMILES CNc1nc(nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O)-n1cc(cn1)-c1ccc2ccccc2n1 Show InChI InChI=1S/C23H22N8O4/c1-24-20-17-21(30(11-25-17)22-19(34)18(33)16(10-32)35-22)29-23(28-20)31-9-13(8-26-31)15-7-6-12-4-2-3-5-14(12)27-15/h2-9,11,16,18-19,22,32-34H,10H2,1H3,(H,24,28,29)/t16-,18-,19-,22?/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I]-AB MECA from recombinant human adenosine A3 receptor expressed in HEK cells |
J Med Chem 47: 4766-73 (2004)
Article DOI: 10.1021/jm049682h
BindingDB Entry DOI: 10.7270/Q2959JBN |
More data for this
Ligand-Target Pair | |
Vesicular acetylcholine transporter
(Homo sapiens (Human)) | BDBM50437721
(CHEMBL2409374)Show SMILES CNc1ccc(cc1)C(=O)C1CCN(CC1)[C@@H]1Cc2ccccc2C[C@H]1O |r| Show InChI InChI=1S/C23H28N2O2/c1-24-20-8-6-16(7-9-20)23(27)17-10-12-25(13-11-17)21-14-18-4-2-3-5-19(18)15-22(21)26/h2-9,17,21-22,24,26H,10-15H2,1H3/t21-,22-/m1/s1 | KEGG
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
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PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Washington University School of Medicine
Curated by ChEMBL
| Assay Description
Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs |
J Med Chem 56: 6216-33 (2013)
Article DOI: 10.1021/jm400664x
BindingDB Entry DOI: 10.7270/Q2930VMV |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50138530
((2R,3R,5R)-2-Hydroxymethyl-5-{6-[(R)-(tetrahydro-f...)Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3CCOC3)ncnc12 Show InChI InChI=1S/C14H19N5O5/c20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18)/t7?,8-,10-,11-,14?/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
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| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics
Curated by ChEMBL
| Assay Description
Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]-CCPA as radioligand |
Bioorg Med Chem Lett 14: 535-9 (2003)
BindingDB Entry DOI: 10.7270/Q2QZ29DN |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2b
(Homo sapiens (Human)) | BDBM50233097
(8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-...)Show SMILES FC(F)(F)c1cccc(Cn2cc(cn2)-c2nc3[nH]c(=O)n(CC4CC4)c(=O)c3[nH]2)c1 Show InChI InChI=1S/C20H17F3N6O2/c21-20(22,23)14-3-1-2-12(6-14)8-28-10-13(7-24-28)16-25-15-17(26-16)27-19(31)29(18(15)30)9-11-4-5-11/h1-3,6-7,10-11H,4-5,8-9H2,(H,25,26)(H,27,31) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes |
Bioorg Med Chem Lett 18: 1397-401 (2008)
Article DOI: 10.1016/j.bmcl.2008.01.008
BindingDB Entry DOI: 10.7270/Q2319VMQ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50196561
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2-(4-(hydroxyme...)Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccncc3)nc(nc12)-n1cc(CO)cn1 Show InChI InChI=1S/C19H20N8O5/c28-7-10-5-22-27(6-10)19-24-16(23-11-1-3-20-4-2-11)13-17(25-19)26(9-21-13)18-15(31)14(30)12(8-29)32-18/h1-6,9,12,14-15,18,28-31H,7-8H2,(H,20,23,24,25)/t12-,14-,15-,18-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells |
Bioorg Med Chem Lett 17: 161-6 (2006)
Article DOI: 10.1016/j.bmcl.2006.09.065
BindingDB Entry DOI: 10.7270/Q2KK9BDP |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50196548
(CHEMBL231881 | N-(4-chlorobenzyl)-1-(9-((2R,3R,4S,...)Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@H]3CCCO3)nc(nc12)-n1cc(cn1)C(=O)NCc1ccc(Cl)cc1 Show InChI InChI=1S/C25H27ClN8O6/c26-15-5-3-13(4-6-15)8-27-23(38)14-9-29-34(10-14)25-31-21(30-17-2-1-7-39-17)18-22(32-25)33(12-28-18)24-20(37)19(36)16(11-35)40-24/h3-6,9-10,12,16-17,19-20,24,35-37H,1-2,7-8,11H2,(H,27,38)(H,30,31,32)/t16-,17-,19-,20-,24-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells |
Bioorg Med Chem Lett 17: 161-6 (2006)
Article DOI: 10.1016/j.bmcl.2006.09.065
BindingDB Entry DOI: 10.7270/Q2KK9BDP |
More data for this
Ligand-Target Pair | |
Vesicular acetylcholine transporter
(Homo sapiens (Human)) | BDBM50292909
((+/-)-trans-2-Hydroxy-3-(4-benzoylpiperidino)tetra...)Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)C(=O)c1ccccc1 |r| Show InChI InChI=1S/C22H25NO2/c24-21-15-19-9-5-4-8-18(19)14-20(21)23-12-10-17(11-13-23)22(25)16-6-2-1-3-7-16/h1-9,17,20-21,24H,10-15H2/t20-,21-/m1/s1 | KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Washington University School of Medicine
Curated by ChEMBL
| Assay Description
Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs |
J Med Chem 56: 6216-33 (2013)
Article DOI: 10.1021/jm400664x
BindingDB Entry DOI: 10.7270/Q2930VMV |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2b
(Homo sapiens (Human)) | BDBM50233099
(8-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-1-(cyclopro...)Show SMILES Fc1cccc(Cn2cc(cn2)-c2nc3[nH]c(=O)n(CC4CC4)c(=O)c3[nH]2)c1 Show InChI InChI=1S/C19H17FN6O2/c20-14-3-1-2-12(6-14)8-25-10-13(7-21-25)16-22-15-17(23-16)24-19(28)26(18(15)27)9-11-4-5-11/h1-3,6-7,10-11H,4-5,8-9H2,(H,22,23)(H,24,28) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes |
Bioorg Med Chem Lett 18: 1397-401 (2008)
Article DOI: 10.1016/j.bmcl.2008.01.008
BindingDB Entry DOI: 10.7270/Q2319VMQ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2b
(Homo sapiens (Human)) | BDBM50188547
(8-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-1,3-diethyl...)Show SMILES CCn1c2nc([nH]c2c(=O)n(CC)c1=O)-c1cnn(Cc2cccc(F)c2)c1 Show InChI InChI=1S/C19H19FN6O2/c1-3-25-17-15(18(27)26(4-2)19(25)28)22-16(23-17)13-9-21-24(11-13)10-12-6-5-7-14(20)8-12/h5-9,11H,3-4,10H2,1-2H3,(H,22,23) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells |
J Med Chem 51: 2267-78 (2008)
Article DOI: 10.1021/jm7014815
BindingDB Entry DOI: 10.7270/Q2MC90W2 |
More data for this
Ligand-Target Pair | |
Vesicular acetylcholine transporter
(Homo sapiens (Human)) | BDBM50314878
(CHEMBL1089205 | CHEMBL1204036)Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)C(=O)c1cccs1 |r| Show InChI InChI=1S/C20H23NO2S/c22-18-13-16-5-2-1-4-15(16)12-17(18)21-9-7-14(8-10-21)20(23)19-6-3-11-24-19/h1-6,11,14,17-18,22H,7-10,12-13H2/t17-,18-/m1/s1 | KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Washington University School of Medicine
Curated by ChEMBL
| Assay Description
Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs |
J Med Chem 56: 6216-33 (2013)
Article DOI: 10.1021/jm400664x
BindingDB Entry DOI: 10.7270/Q2930VMV |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50159970
(8-{4-[5-(2-Methoxy-phenyl)-[1,2,4]oxadiazol-3-ylme...)Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCc2noc(n2)-c2ccccc2OC)cc1 Show InChI InChI=1S/C27H28N6O5/c1-4-14-32-24-22(26(34)33(15-5-2)27(32)35)29-23(30-24)17-10-12-18(13-11-17)37-16-21-28-25(38-31-21)19-8-6-7-9-20(19)36-3/h6-13H,4-5,14-16H2,1-3H3,(H,29,30) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity against Adenosine A3 receptor by displacement of specific binding of [125I]-AB-MECA in membranes prepared from CHO-A3 cells |
Bioorg Med Chem Lett 15: 609-12 (2005)
Article DOI: 10.1016/j.bmcl.2004.11.044
BindingDB Entry DOI: 10.7270/Q29K49QX |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2b
(Homo sapiens (Human)) | BDBM50188547
(8-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-1,3-diethyl...)Show SMILES CCn1c2nc([nH]c2c(=O)n(CC)c1=O)-c1cnn(Cc2cccc(F)c2)c1 Show InChI InChI=1S/C19H19FN6O2/c1-3-25-17-15(18(27)26(4-2)19(25)28)22-16(23-17)13-9-21-24(11-13)10-12-6-5-7-14(20)8-12/h5-9,11H,3-4,10H2,1-2H3,(H,22,23) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells |
J Med Chem 49: 3682-92 (2006)
Article DOI: 10.1021/jm051268+
BindingDB Entry DOI: 10.7270/Q21V5DMG |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50196553
(CHEMBL393295 | ethyl 4-((1-(9-((2R,3R,4S,5R)-3,4-d...)Show SMILES CCOC(=O)c1ccc(CNC(=O)c2cnn(c2)-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1 Show InChI InChI=1S/C28H32N8O8/c1-2-42-27(41)16-7-5-15(6-8-16)10-29-25(40)17-11-31-36(12-17)28-33-23(32-19-4-3-9-43-19)20-24(34-28)35(14-30-20)26-22(39)21(38)18(13-37)44-26/h5-8,11-12,14,18-19,21-22,26,37-39H,2-4,9-10,13H2,1H3,(H,29,40)(H,32,33,34)/t18-,19-,21-,22-,26-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes |
Bioorg Med Chem Lett 17: 161-6 (2006)
Article DOI: 10.1016/j.bmcl.2006.09.065
BindingDB Entry DOI: 10.7270/Q2KK9BDP |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50152079
(2-{6-Amino-2-[4-(4-methoxy-phenyl)-pyrazol-1-yl]-p...)Show SMILES COc1ccc(cc1)-c1cnn(c1)-c1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 Show InChI InChI=1S/C20H21N7O5/c1-31-12-4-2-10(3-5-12)11-6-23-27(7-11)20-24-17(21)14-18(25-20)26(9-22-14)19-16(30)15(29)13(8-28)32-19/h2-7,9,13,15-16,19,28-30H,8H2,1H3,(H2,21,24,25)/t13-,15-,16-,19?/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| >6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I]-AB MECA from recombinant human adenosine A3 receptor expressed in HEK cells |
J Med Chem 47: 4766-73 (2004)
Article DOI: 10.1021/jm049682h
BindingDB Entry DOI: 10.7270/Q2959JBN |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2b
(Homo sapiens (Human)) | BDBM50376955
(CHEMBL260490)Show SMILES CCn1c(=O)n(C)c2nc([nH]c2c1=O)-c1cnn(Cc2cccc(F)c2)c1 Show InChI InChI=1S/C18H17FN6O2/c1-3-25-17(26)14-16(23(2)18(25)27)22-15(21-14)12-8-20-24(10-12)9-11-5-4-6-13(19)7-11/h4-8,10H,3,9H2,1-2H3,(H,21,22) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CV Therapeutics Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells |
J Med Chem 51: 2267-78 (2008)
Article DOI: 10.1021/jm7014815
BindingDB Entry DOI: 10.7270/Q2MC90W2 |
More data for this
Ligand-Target Pair | |
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