Compile Data Set for Download or QSAR

Found 1467 hits with Last Name = 'gross' and Initial = 'a'   

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
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM50518510 (CHEMBL4448325) Show SMILES NC(=O)c1cc(Cl)c2c(Cl)c(C#CCCO)n([C@H]3CCCNC3)c2n1 |r| Show InChI InChI=1S/C17H18Cl2N4O2/c18-11-8-12(16(20)25)22-17-14(11)15(19)13(5-1-2-7-24)23(17)10-4-3-6-21-9-10/h8,10,21,24H,2-4,6-7,9H2,(H2,20,25)/t10-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi Curated by ChEMBL					Assay Description Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay				Bioorg Med Chem Lett 29: 491-495 (2019) Article DOI: 10.1016/j.bmcl.2018.12.015 BindingDB Entry DOI: 10.7270/Q21V5J93
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50108018 (7-(3-(4-aminophenyl)propyl)-2-(furan-2-yl)-7H-pyra...) Show SMILES Nc1ccc(CCCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)cc1 Show InChI InChI=1S/C19H18N8O/c20-13-7-5-12(6-8-13)3-1-9-26-17-14(11-22-26)18-23-16(15-4-2-10-28-15)25-27(18)19(21)24-17/h2,4-8,10-11H,1,3,9,20H2,(H2,21,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against WT human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50004566 (9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinaz...) Show SMILES Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against Q89D human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM50518517 (CHEMBL4540910) Show SMILES COCCC#Cc1c(Cl)c2c(Cl)cc(nc2n1[C@H]1CCCNC1)C(N)=O |r| Show InChI InChI=1S/C18H20Cl2N4O2/c1-26-8-3-2-6-14-16(20)15-12(19)9-13(17(21)25)23-18(15)24(14)11-5-4-7-22-10-11/h9,11,22H,3-5,7-8,10H2,1H3,(H2,21,25)/t11-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi Curated by ChEMBL					Assay Description Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay				Bioorg Med Chem Lett 29: 491-495 (2019) Article DOI: 10.1016/j.bmcl.2018.12.015 BindingDB Entry DOI: 10.7270/Q21V5J93
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50004566 (9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinaz...) Show SMILES Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.410	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against H278D human adenosine A2A receptor stably transfected in CHO cells using [3H]- ZM-241385 as radioligand.				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50004566 (9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinaz...) Show SMILES Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.520	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against H278E human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM50518506 (CHEMBL4588948) Show SMILES CC(O)CC#Cc1c(Cl)c2c(Cl)cc(nc2n1[C@H]1CCCNC1)C(N)=O |r| Show InChI InChI=1S/C18H20Cl2N4O2/c1-10(25)4-2-6-14-16(20)15-12(19)8-13(17(21)26)23-18(15)24(14)11-5-3-7-22-9-11/h8,10-11,22,25H,3-5,7,9H2,1H3,(H2,21,26)/t10?,11-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	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
Sanofi Curated by ChEMBL					Assay Description Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay				Bioorg Med Chem Lett 29: 491-495 (2019) Article DOI: 10.1016/j.bmcl.2018.12.015 BindingDB Entry DOI: 10.7270/Q21V5J93
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50004566 (9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinaz...) Show SMILES Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.670	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against T88E human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM50518520 (CHEMBL4593810) Show SMILES CC(O)C#Cc1c(Cl)c2c(Cl)cc(nc2n1[C@H]1CCCNC1)C(N)=O |r| Show InChI InChI=1S/C17H18Cl2N4O2/c1-9(24)4-5-13-15(19)14-11(18)7-12(16(20)25)22-17(14)23(13)10-3-2-6-21-8-10/h7,9-10,21,24H,2-3,6,8H2,1H3,(H2,20,25)/t9?,10-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi Curated by ChEMBL					Assay Description Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay				Bioorg Med Chem Lett 29: 491-495 (2019) Article DOI: 10.1016/j.bmcl.2018.12.015 BindingDB Entry DOI: 10.7270/Q21V5J93
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50004566 (9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinaz...) Show SMILES Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.840	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against WT human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM50518507 (CHEMBL4583118) Show SMILES NC(=O)c1cc(Cl)c2c(Cl)c(C#CC3CNCCO3)n([C@H]3CCCNC3)c2n1 |r| Show InChI InChI=1S/C19H21Cl2N5O2/c20-13-8-14(18(22)27)25-19-16(13)17(21)15(4-3-12-10-24-6-7-28-12)26(19)11-2-1-5-23-9-11/h8,11-12,23-24H,1-2,5-7,9-10H2,(H2,22,27)/t11-,12?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi Curated by ChEMBL					Assay Description Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay				Bioorg Med Chem Lett 29: 491-495 (2019) Article DOI: 10.1016/j.bmcl.2018.12.015 BindingDB Entry DOI: 10.7270/Q21V5J93
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50004566 (9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinaz...) Show SMILES Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.910	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against T88D human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50004566 (9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinaz...) Show SMILES Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against S277E human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM50518514 (CHEMBL4563802) Show SMILES CN1CC(CC1=O)C#Cc1c(Cl)c2c(Cl)cc(nc2n1[C@H]1CCCNC1)C(N)=O |r| Show InChI InChI=1S/C20H21Cl2N5O2/c1-26-10-11(7-16(26)28)4-5-15-18(22)17-13(21)8-14(19(23)29)25-20(17)27(15)12-3-2-6-24-9-12/h8,11-12,24H,2-3,6-7,9-10H2,1H3,(H2,23,29)/t11?,12-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi Curated by ChEMBL					Assay Description Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay				Bioorg Med Chem Lett 29: 491-495 (2019) Article DOI: 10.1016/j.bmcl.2018.12.015 BindingDB Entry DOI: 10.7270/Q21V5J93
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM50518518 (CHEMBL4470576) Show SMILES CC1(COC1)C#Cc1c(Cl)c2c(Cl)cc(nc2n1[C@H]1CCCNC1)C(N)=O |r| Show InChI InChI=1S/C19H20Cl2N4O2/c1-19(9-27-10-19)5-4-14-16(21)15-12(20)7-13(17(22)26)24-18(15)25(14)11-3-2-6-23-8-11/h7,11,23H,2-3,6,8-10H2,1H3,(H2,22,26)/t11-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi Curated by ChEMBL					Assay Description Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay				Bioorg Med Chem Lett 29: 491-495 (2019) Article DOI: 10.1016/j.bmcl.2018.12.015 BindingDB Entry DOI: 10.7270/Q21V5J93
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM50518505 (CHEMBL4518492) Show SMILES NC(=O)c1cc(Cl)c2c(Cl)c(C#CC3CCCO3)n([C@H]3CCCNC3)c2n1 |r| Show InChI InChI=1S/C19H20Cl2N4O2/c20-13-9-14(18(22)26)24-19-16(13)17(21)15(6-5-12-4-2-8-27-12)25(19)11-3-1-7-23-10-11/h9,11-12,23H,1-4,7-8,10H2,(H2,22,26)/t11-,12?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi Curated by ChEMBL					Assay Description Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay				Bioorg Med Chem Lett 29: 491-495 (2019) Article DOI: 10.1016/j.bmcl.2018.12.015 BindingDB Entry DOI: 10.7270/Q21V5J93
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM21220 ((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against Q89D human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50124895 (CHEMBL3623568) Show SMILES CC(=O)C(F)(F)CCC(C)(C)C Show InChI InChI=1S/C9H16F2O/c1-7(12)9(10,11)6-5-8(2,3)4/h5-6H2,1-4H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Tech Curated by ChEMBL					Assay Description Inhibition of electric eel AChE				Bioorg Med Chem Lett 25: 4405-11 (2015) Article DOI: 10.1016/j.bmcl.2015.09.019 BindingDB Entry DOI: 10.7270/Q2Z60QV8
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM50518522 (CHEMBL4466080) Show SMILES NC(=O)c1cc(Cl)c2c(Cl)c(C#CCO)n([C@H]3CCCNC3)c2n1 |r| Show InChI InChI=1S/C16H16Cl2N4O2/c17-10-7-11(15(19)24)21-16-13(10)14(18)12(4-2-6-23)22(16)9-3-1-5-20-8-9/h7,9,20,23H,1,3,5-6,8H2,(H2,19,24)/t9-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi Curated by ChEMBL					Assay Description Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay				Bioorg Med Chem Lett 29: 491-495 (2019) Article DOI: 10.1016/j.bmcl.2018.12.015 BindingDB Entry DOI: 10.7270/Q21V5J93
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50106539 ((2S,3S,4R,5R)-5-(6-Amino-purin-9-yl)-3,4-dihydroxy...) Show SMILES NCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C12H17N7O4/c13-1-2-15-11(22)8-6(20)7(21)12(23-8)19-4-18-5-9(14)16-3-17-10(5)19/h3-4,6-8,12,20-21H,1-2,13H2,(H,15,22)(H2,14,16,17)/t6-,7+,8-,12+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	3.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against Q89D human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50106539 ((2S,3S,4R,5R)-5-(6-Amino-purin-9-yl)-3,4-dihydroxy...) Show SMILES NCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C12H17N7O4/c13-1-2-15-11(22)8-6(20)7(21)12(23-8)19-4-18-5-9(14)16-3-17-10(5)19/h3-4,6-8,12,20-21H,1-2,13H2,(H,15,22)(H2,14,16,17)/t6-,7+,8-,12+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	4.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against T88D human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50106535 ((2R,3R,4S,5S)-4-Amino-5-hydroxymethyl-2-[6-(3-iodo...) Show SMILES N[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 Show InChI InChI=1S/C17H19IN6O3/c18-10-3-1-2-9(4-10)5-20-15-13-16(22-7-21-15)24(8-23-13)17-14(26)12(19)11(6-25)27-17/h1-4,7-8,11-12,14,17,25-26H,5-6,19H2,(H,20,21,22)/t11-,12-,14-,17-/m1/s1	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
NIDDK Curated by ChEMBL					Assay Description Binding affinity against Q89D human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50134814 ((2R,3R,4S,5S)-2-(6-(3-iodobenzylamino)-9H-purin-9-...) Show SMILES NC[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 Show InChI InChI=1S/C18H21IN6O3/c19-11-3-1-2-10(4-11)6-21-16-14-17(23-8-22-16)25(9-24-14)18-15(27)12(5-20)13(7-26)28-18/h1-4,8-9,12-13,15,18,26-27H,5-7,20H2,(H,21,22,23)/t12-,13-,15-,18-/m1/s1	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
NIDDK Curated by ChEMBL					Assay Description Binding affinity against T88D human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50106535 ((2R,3R,4S,5S)-4-Amino-5-hydroxymethyl-2-[6-(3-iodo...) Show SMILES N[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 Show InChI InChI=1S/C17H19IN6O3/c18-10-3-1-2-9(4-10)5-20-15-13-16(22-7-21-15)24(8-23-13)17-14(26)12(19)11(6-25)27-17/h1-4,7-8,11-12,14,17,25-26H,5-6,19H2,(H,20,21,22)/t11-,12-,14-,17-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against T88D human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM21220 ((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	19.1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against H278D human adenosine A2A receptor stably transfected in CHO cells using [3H]- ZM-241385 as radioligand.				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM21220 ((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	21.4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against WT human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM21220 ((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	24.6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against H278E human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM21220 ((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	29.2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against S277E human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50106539 ((2S,3S,4R,5R)-5-(6-Amino-purin-9-yl)-3,4-dihydroxy...) Show SMILES NCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C12H17N7O4/c13-1-2-15-11(22)8-6(20)7(21)12(23-8)19-4-18-5-9(14)16-3-17-10(5)19/h3-4,6-8,12,20-21H,1-2,13H2,(H,15,22)(H2,14,16,17)/t6-,7+,8-,12+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	41	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against S277E human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50106539 ((2S,3S,4R,5R)-5-(6-Amino-purin-9-yl)-3,4-dihydroxy...) Show SMILES NCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C12H17N7O4/c13-1-2-15-11(22)8-6(20)7(21)12(23-8)19-4-18-5-9(14)16-3-17-10(5)19/h3-4,6-8,12,20-21H,1-2,13H2,(H,15,22)(H2,14,16,17)/t6-,7+,8-,12+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	46.1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against WT human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50090850 ((2R,3S,4R,5R)-2-Aminomethyl-5-(6-amino-purin-9-yl)...) Show SMILES NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C10H14N6O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	52	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against Q89D human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50134814 ((2R,3R,4S,5S)-2-(6-(3-iodobenzylamino)-9H-purin-9-...) Show SMILES NC[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 Show InChI InChI=1S/C18H21IN6O3/c19-11-3-1-2-10(4-11)6-21-16-14-17(23-8-22-16)25(9-24-14)18-15(27)12(5-20)13(7-26)28-18/h1-4,8-9,12-13,15,18,26-27H,5-7,20H2,(H,21,22,23)/t12-,13-,15-,18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	56	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against H278E human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50106535 ((2R,3R,4S,5S)-4-Amino-5-hydroxymethyl-2-[6-(3-iodo...) Show SMILES N[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 Show InChI InChI=1S/C17H19IN6O3/c18-10-3-1-2-9(4-10)5-20-15-13-16(22-7-21-15)24(8-23-13)17-14(26)12(19)11(6-25)27-17/h1-4,7-8,11-12,14,17,25-26H,5-6,19H2,(H,20,21,22)/t11-,12-,14-,17-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	57	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against T88E human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50106539 ((2S,3S,4R,5R)-5-(6-Amino-purin-9-yl)-3,4-dihydroxy...) Show SMILES NCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C12H17N7O4/c13-1-2-15-11(22)8-6(20)7(21)12(23-8)19-4-18-5-9(14)16-3-17-10(5)19/h3-4,6-8,12,20-21H,1-2,13H2,(H,15,22)(H2,14,16,17)/t6-,7+,8-,12+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	57	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against T88E human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50134814 ((2R,3R,4S,5S)-2-(6-(3-iodobenzylamino)-9H-purin-9-...) Show SMILES NC[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 Show InChI InChI=1S/C18H21IN6O3/c19-11-3-1-2-10(4-11)6-21-16-14-17(23-8-22-16)25(9-24-14)18-15(27)12(5-20)13(7-26)28-18/h1-4,8-9,12-13,15,18,26-27H,5-7,20H2,(H,21,22,23)/t12-,13-,15-,18-/m1/s1	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
NIDDK Curated by ChEMBL					Assay Description Binding affinity against Q89D human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50134814 ((2R,3R,4S,5S)-2-(6-(3-iodobenzylamino)-9H-purin-9-...) Show SMILES NC[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 Show InChI InChI=1S/C18H21IN6O3/c19-11-3-1-2-10(4-11)6-21-16-14-17(23-8-22-16)25(9-24-14)18-15(27)12(5-20)13(7-26)28-18/h1-4,8-9,12-13,15,18,26-27H,5-7,20H2,(H,21,22,23)/t12-,13-,15-,18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	59	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against H278D human adenosine A2A receptor stably transfected in CHO cells using [3H]- ZM-241385 as radioligand.				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50134814 ((2R,3R,4S,5S)-2-(6-(3-iodobenzylamino)-9H-purin-9-...) Show SMILES NC[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 Show InChI InChI=1S/C18H21IN6O3/c19-11-3-1-2-10(4-11)6-21-16-14-17(23-8-22-16)25(9-24-14)18-15(27)12(5-20)13(7-26)28-18/h1-4,8-9,12-13,15,18,26-27H,5-7,20H2,(H,21,22,23)/t12-,13-,15-,18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	64	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against T88E human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50106535 ((2R,3R,4S,5S)-4-Amino-5-hydroxymethyl-2-[6-(3-iodo...) Show SMILES N[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 Show InChI InChI=1S/C17H19IN6O3/c18-10-3-1-2-9(4-10)5-20-15-13-16(22-7-21-15)24(8-23-13)17-14(26)12(19)11(6-25)27-17/h1-4,7-8,11-12,14,17,25-26H,5-6,19H2,(H,20,21,22)/t11-,12-,14-,17-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	64	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against H278E human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50106535 ((2R,3R,4S,5S)-4-Amino-5-hydroxymethyl-2-[6-(3-iodo...) Show SMILES N[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 Show InChI InChI=1S/C17H19IN6O3/c18-10-3-1-2-9(4-10)5-20-15-13-16(22-7-21-15)24(8-23-13)17-14(26)12(19)11(6-25)27-17/h1-4,7-8,11-12,14,17,25-26H,5-6,19H2,(H,20,21,22)/t11-,12-,14-,17-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	67	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against WT human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50134814 ((2R,3R,4S,5S)-2-(6-(3-iodobenzylamino)-9H-purin-9-...) Show SMILES NC[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 Show InChI InChI=1S/C18H21IN6O3/c19-11-3-1-2-10(4-11)6-21-16-14-17(23-8-22-16)25(9-24-14)18-15(27)12(5-20)13(7-26)28-18/h1-4,8-9,12-13,15,18,26-27H,5-7,20H2,(H,21,22,23)/t12-,13-,15-,18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	67	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against S277E human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50106539 ((2S,3S,4R,5R)-5-(6-Amino-purin-9-yl)-3,4-dihydroxy...) Show SMILES NCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C12H17N7O4/c13-1-2-15-11(22)8-6(20)7(21)12(23-8)19-4-18-5-9(14)16-3-17-10(5)19/h3-4,6-8,12,20-21H,1-2,13H2,(H,15,22)(H2,14,16,17)/t6-,7+,8-,12+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	72	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against H278E human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50134814 ((2R,3R,4S,5S)-2-(6-(3-iodobenzylamino)-9H-purin-9-...) Show SMILES NC[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 Show InChI InChI=1S/C18H21IN6O3/c19-11-3-1-2-10(4-11)6-21-16-14-17(23-8-22-16)25(9-24-14)18-15(27)12(5-20)13(7-26)28-18/h1-4,8-9,12-13,15,18,26-27H,5-7,20H2,(H,21,22,23)/t12-,13-,15-,18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	79	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against WT human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50106535 ((2R,3R,4S,5S)-4-Amino-5-hydroxymethyl-2-[6-(3-iodo...) Show SMILES N[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 Show InChI InChI=1S/C17H19IN6O3/c18-10-3-1-2-9(4-10)5-20-15-13-16(22-7-21-15)24(8-23-13)17-14(26)12(19)11(6-25)27-17/h1-4,7-8,11-12,14,17,25-26H,5-6,19H2,(H,20,21,22)/t11-,12-,14-,17-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	87	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against H278D human adenosine A2A receptor stably transfected in CHO cells using [3H]- ZM-241385 as radioligand.				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50106535 ((2R,3R,4S,5S)-4-Amino-5-hydroxymethyl-2-[6-(3-iodo...) Show SMILES N[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 Show InChI InChI=1S/C17H19IN6O3/c18-10-3-1-2-9(4-10)5-20-15-13-16(22-7-21-15)24(8-23-13)17-14(26)12(19)11(6-25)27-17/h1-4,7-8,11-12,14,17,25-26H,5-6,19H2,(H,20,21,22)/t11-,12-,14-,17-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	88	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against S277E human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50106539 ((2S,3S,4R,5R)-5-(6-Amino-purin-9-yl)-3,4-dihydroxy...) Show SMILES NCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C12H17N7O4/c13-1-2-15-11(22)8-6(20)7(21)12(23-8)19-4-18-5-9(14)16-3-17-10(5)19/h3-4,6-8,12,20-21H,1-2,13H2,(H,15,22)(H2,14,16,17)/t6-,7+,8-,12+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	121	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against H278D human adenosine A2A receptor stably transfected in CHO cells using [3H]- ZM-241385 as radioligand.				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50090850 ((2R,3S,4R,5R)-2-Aminomethyl-5-(6-amino-purin-9-yl)...) Show SMILES NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C10H14N6O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	407	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against T88D human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50090850 ((2R,3S,4R,5R)-2-Aminomethyl-5-(6-amino-purin-9-yl)...) Show SMILES NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C10H14N6O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	492	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against T88E human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50090850 ((2R,3S,4R,5R)-2-Aminomethyl-5-(6-amino-purin-9-yl)...) Show SMILES NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C10H14N6O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	534	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against WT human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50090850 ((2R,3S,4R,5R)-2-Aminomethyl-5-(6-amino-purin-9-yl)...) Show SMILES NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C10H14N6O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	604	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against S277E human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM50518510 (CHEMBL4448325) Show SMILES NC(=O)c1cc(Cl)c2c(Cl)c(C#CCCO)n([C@H]3CCCNC3)c2n1 |r| Show InChI InChI=1S/C17H18Cl2N4O2/c18-11-8-12(16(20)25)22-17-14(11)15(19)13(5-1-2-7-24)23(17)10-4-3-6-21-9-10/h8,10,21,24H,2-4,6-7,9H2,(H2,20,25)/t10-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi Curated by ChEMBL					Assay Description Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay				Bioorg Med Chem Lett 29: 491-495 (2019) Article DOI: 10.1016/j.bmcl.2018.12.015 BindingDB Entry DOI: 10.7270/Q21V5J93
					More data for this Ligand-Target Pair

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