Compile Data Set for Download or QSAR

Found 60 hits Enz. Inhib. hit(s) with all data for entry = 50018818   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50199270 (1,3-dipropyl-8-[2-(5,6-exo-epoxy-(1S,2S)-norborn-2...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@H]1CC2C[C@@H]1[C@H]1O[C@@H]21 |THB:6:17:20:22.24,23:22:20:18.17,23:24:20:18.17| Show InChI InChI=1S/C18H24N4O3/c1-3-5-21-16-12(17(23)22(6-4-2)18(21)24)19-15(20-16)11-8-9-7-10(11)14-13(9)25-14/h9-11,13-14H,3-8H2,1-2H3,(H,19,20)/t9?,10-,11-,13-,14+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [3H]CPX from rat brain cortex adenosine A1 receptor				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50199269 (3-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@]12CC[C@](CCC(O)=O)(CC1)CC2 Show InChI InChI=1S/C22H32N4O4/c1-3-13-25-17-16(18(29)26(14-4-2)20(25)30)23-19(24-17)22-10-7-21(8-11-22,9-12-22)6-5-15(27)28/h3-14H2,1-2H3,(H,23,24)(H,27,28)/t21-,22-	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [3H]CPX from rat brain cortex adenosine A1 receptor				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50199276 (4-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@]12CC[C@](CCCC(O)=O)(CC1)CC2 Show InChI InChI=1S/C23H34N4O4/c1-3-14-26-18-17(19(30)27(15-4-2)21(26)31)24-20(25-18)23-11-8-22(9-12-23,10-13-23)7-5-6-16(28)29/h3-15H2,1-2H3,(H,24,25)(H,28,29)/t22-,23-	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [3H]CPX from rat brain cortex adenosine A1 receptor				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50199272 (4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-pu...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@@]12CC[C@@](CC1)(CC2)C(=O)NCCN(C)C Show InChI InChI=1S/C24H38N6O3/c1-5-14-29-18-17(19(31)30(15-6-2)22(29)33)26-20(27-18)23-7-10-24(11-8-23,12-9-23)21(32)25-13-16-28(3)4/h5-16H2,1-4H3,(H,25,32)(H,26,27)/t23-,24+	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
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50199269 (3-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@]12CC[C@](CCC(O)=O)(CC1)CC2 Show InChI InChI=1S/C22H32N4O4/c1-3-13-25-17-16(18(29)26(14-4-2)20(25)30)23-19(24-17)22-10-7-21(8-11-22,9-12-22)6-5-15(27)28/h3-14H2,1-2H3,(H,23,24)(H,27,28)/t21-,22-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	7.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50199284 (4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-pu...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@@]12CC[C@@](CC1)(CC2)C(O)=O Show InChI InChI=1S/C20H28N4O4/c1-3-11-23-14-13(15(25)24(12-4-2)18(23)28)21-16(22-14)19-5-8-20(9-6-19,10-7-19)17(26)27/h3-12H2,1-2H3,(H,21,22)(H,26,27)/t19-,20+	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [3H]CPX from rat brain cortex adenosine A1 receptor				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50199280 (CHEMBL424908 | {[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@@]12CC[C@@](CC1)(CC2)C(=O)NCC(=O)OC Show InChI InChI=1S/C23H33N5O5/c1-4-12-27-17-16(18(30)28(13-5-2)21(27)32)25-19(26-17)22-6-9-23(10-7-22,11-8-22)20(31)24-14-15(29)33-3/h4-14H2,1-3H3,(H,24,31)(H,25,26)/t22-,23+	PDB Reactome pathway KEGG UniProtKB/SwissProt 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
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50199274 (3-noradamantyl-1,3-dipropylxanthine | CHEMBL385372) Show SMILES CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)C12CC3CC(CC3C1)C2 |THB:22:21:18:23.24,22:23:18:20.21.25,24:17:20:22.23,24:23:20:18.25.17| Show InChI InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-9-12-7-13(10-20)14(8-12)11-20/h12-14H,3-11H2,1-2H3,(H,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt 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
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50199285 (4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-pu...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@@]12CC[C@@](CC1)(CC2)C(=O)OC Show InChI InChI=1S/C21H30N4O4/c1-4-12-24-15-14(16(26)25(13-5-2)19(24)28)22-17(23-15)20-6-9-21(10-7-20,11-8-20)18(27)29-3/h4-13H2,1-3H3,(H,22,23)/t20-,21+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50199268 ((E)-3-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydr...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@@]12CC[C@@](CC1)(CC2)\C=C\C(O)=O Show InChI InChI=1S/C22H30N4O4/c1-3-13-25-17-16(18(29)26(14-4-2)20(25)30)23-19(24-17)22-10-7-21(8-11-22,9-12-22)6-5-15(27)28/h5-6H,3-4,7-14H2,1-2H3,(H,23,24)(H,27,28)/b6-5+/t21-,22-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	9.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50199283 (4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-pu...) Show SMILES CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)[C@H]1CC[C@@H](CC1)C(=O)NCCN(C)C |wU:20.25,wD:17.18,(-.46,-24.38,;1.08,-24.38,;1.85,-25.71,;3.39,-25.71,;4.16,-24.38,;3.68,-22.92,;4.93,-22.01,;6.18,-22.92,;5.7,-24.38,;6.48,-25.71,;8.02,-25.7,;5.7,-27.05,;6.47,-28.38,;8.01,-28.38,;8.78,-27.05,;4.16,-27.05,;3.39,-28.38,;4.93,-20.47,;6.26,-19.71,;6.26,-18.17,;4.93,-17.39,;3.6,-18.17,;3.6,-19.71,;4.93,-15.85,;3.59,-15.08,;6.26,-15.08,;7.59,-15.85,;8.93,-15.08,;10.26,-15.85,;11.6,-15.08,;10.26,-17.39,)| Show InChI InChI=1S/C22H36N6O3/c1-5-12-27-19-17(21(30)28(13-6-2)22(27)31)24-18(25-19)15-7-9-16(10-8-15)20(29)23-11-14-26(3)4/h15-16H,5-14H2,1-4H3,(H,23,29)(H,24,25)/t15-,16-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50199270 (1,3-dipropyl-8-[2-(5,6-exo-epoxy-(1S,2S)-norborn-2...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@H]1CC2C[C@@H]1[C@H]1O[C@@H]21 |THB:6:17:20:22.24,23:22:20:18.17,23:24:20:18.17| Show InChI InChI=1S/C18H24N4O3/c1-3-5-21-16-12(17(23)22(6-4-2)18(21)24)19-15(20-16)11-8-9-7-10(11)14-13(9)25-14/h9-11,13-14H,3-8H2,1-2H3,(H,19,20)/t9?,10-,11-,13-,14+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50199286 (4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-pu...) Show SMILES CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)[C@@]12CC[C@@](CC1)(CC2)C=O Show InChI InChI=1S/C20H28N4O3/c1-3-11-23-15-14(16(26)24(12-4-2)18(23)27)21-17(22-15)20-8-5-19(13-25,6-9-20)7-10-20/h13H,3-12H2,1-2H3,(H,21,22)/t19-,20+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50199281 (8-(4-hydroxymethyl-bicyclo[2.2.2]oct-1-yl)-1,3-dip...) Show SMILES CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)[C@]12CC[C@](CO)(CC1)CC2 Show InChI InChI=1S/C20H30N4O3/c1-3-11-23-15-14(16(26)24(12-4-2)18(23)27)21-17(22-15)20-8-5-19(13-25,6-9-20)7-10-20/h25H,3-13H2,1-2H3,(H,21,22)/t19-,20+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50199282 (3-{[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@@]12CC[C@@](CC1)(CC2)C(=O)NCCC(=O)OC Show InChI InChI=1S/C24H35N5O5/c1-4-14-28-18-17(19(31)29(15-5-2)22(28)33)26-20(27-18)23-7-10-24(11-8-23,12-9-23)21(32)25-13-6-16(30)34-3/h4-15H2,1-3H3,(H,25,32)(H,26,27)/t23-,24+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50199288 (CHEMBL425457 | [4-(2,6-dioxo-1,3-dipropyl-2,3,6,9-...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@]12CC[C@](CC(O)=O)(CC1)CC2 Show InChI InChI=1S/C21H30N4O4/c1-3-11-24-16-15(17(28)25(12-4-2)19(24)29)22-18(23-16)21-8-5-20(6-9-21,7-10-21)13-14(26)27/h3-13H2,1-2H3,(H,22,23)(H,26,27)/t20-,21+	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	23	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [3H]CPX from rat brain cortex adenosine A1 receptor				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50199276 (4-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@]12CC[C@](CCCC(O)=O)(CC1)CC2 Show InChI InChI=1S/C23H34N4O4/c1-3-14-26-18-17(19(30)27(15-4-2)21(26)31)24-20(25-18)23-11-8-22(9-12-23,10-13-23)7-5-6-16(28)29/h3-15H2,1-2H3,(H,24,25)(H,28,29)/t22-,23-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50199284 (4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-pu...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@@]12CC[C@@](CC1)(CC2)C(O)=O Show InChI InChI=1S/C20H28N4O4/c1-3-11-23-14-13(15(25)24(12-4-2)18(23)28)21-16(22-14)19-5-8-20(9-6-19,10-7-19)17(26)27/h3-12H2,1-2H3,(H,21,22)(H,26,27)/t19-,20+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	33	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50199278 (8-(4-hydroxymethyl-cyclohexyl)-1,3-dipropyl-3,7-di...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@H]1CC[C@H](CO)CC1 |wU:20.22,wD:17.18,(1.8,-5.44,;3.34,-5.44,;4.11,-6.77,;5.65,-6.77,;6.41,-5.44,;5.94,-3.98,;7.18,-3.07,;8.43,-3.98,;7.96,-5.44,;8.73,-6.77,;10.27,-6.77,;7.96,-8.11,;8.73,-9.44,;10.27,-9.44,;11.04,-8.11,;6.42,-8.11,;5.65,-9.44,;7.19,-1.53,;8.51,-.77,;8.51,.77,;7.19,1.55,;7.18,3.09,;8.52,3.86,;5.86,.77,;5.86,-.77,)| Show InChI InChI=1S/C18H28N4O3/c1-3-9-21-16-14(17(24)22(10-4-2)18(21)25)19-15(20-16)13-7-5-12(11-23)6-8-13/h12-13,23H,3-11H2,1-2H3,(H,19,20)/t12-,13-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	41	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50199271 (4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-pu...) Show SMILES CCCCNC(=O)[C@H]1CC[C@@H](CC1)c1nc2c([nH]1)n(CCC)c(=O)n(CCC)c2=O |wU:7.6,wD:10.13,(.75,-15.2,;-.58,-15.97,;-1.91,-15.2,;-3.25,-15.97,;-4.58,-15.2,;-5.92,-15.97,;-7.25,-15.2,;-5.91,-17.51,;-4.58,-18.29,;-4.58,-19.83,;-5.91,-20.59,;-7.24,-19.83,;-7.24,-18.29,;-5.91,-22.13,;-4.67,-23.03,;-5.14,-24.5,;-6.68,-24.5,;-7.16,-23.03,;-7.45,-25.83,;-8.99,-25.83,;-9.76,-24.49,;-11.3,-24.49,;-6.68,-27.16,;-7.45,-28.5,;-5.14,-27.16,;-4.37,-28.5,;-2.83,-28.5,;-2.06,-27.16,;-4.37,-25.83,;-2.83,-25.82,)| Show InChI InChI=1S/C22H35N5O3/c1-4-7-12-23-20(28)16-10-8-15(9-11-16)18-24-17-19(25-18)26(13-5-2)22(30)27(14-6-3)21(17)29/h15-16H,4-14H2,1-3H3,(H,23,28)(H,24,25)/t15-,16-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	46	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50199273 (CHEMBL386777 | {[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@@]12CC[C@@](CC1)(CC2)C(=O)NCC(O)=O Show InChI InChI=1S/C22H31N5O5/c1-3-11-26-16-15(17(30)27(12-4-2)20(26)32)24-18(25-16)21-5-8-22(9-6-21,10-7-21)19(31)23-13-14(28)29/h3-13H2,1-2H3,(H,23,31)(H,24,25)(H,28,29)/t21-,22+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	49	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50199269 (3-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@]12CC[C@](CCC(O)=O)(CC1)CC2 Show InChI InChI=1S/C22H32N4O4/c1-3-13-25-17-16(18(29)26(14-4-2)20(25)30)23-19(24-17)22-10-7-21(8-11-22,9-12-22)6-5-15(27)28/h3-14H2,1-2H3,(H,23,24)(H,27,28)/t21-,22-	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]3-(4-aminobenzyl)-8-phenyloxyacetate-1-propyl-xanthine from human adenosine A2B receptor expressed in HEK cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50199275 (1-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@@]12CC[C@@](CC1)(CC2)C(=O)N1CCC(CC1)C(O)=O Show InChI InChI=1S/C26H37N5O5/c1-3-13-30-19-18(20(32)31(14-4-2)24(30)36)27-22(28-19)25-7-10-26(11-8-25,12-9-25)23(35)29-15-5-17(6-16-29)21(33)34/h17H,3-16H2,1-2H3,(H,27,28)(H,33,34)/t25-,26+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	96	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50199268 ((E)-3-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydr...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@@]12CC[C@@](CC1)(CC2)\C=C\C(O)=O Show InChI InChI=1S/C22H30N4O4/c1-3-13-25-17-16(18(29)26(14-4-2)20(25)30)23-19(24-17)22-10-7-21(8-11-22,9-12-22)6-5-15(27)28/h5-6H,3-4,7-14H2,1-2H3,(H,23,24)(H,27,28)/b6-5+/t21-,22-	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]3-(4-aminobenzyl)-8-phenyloxyacetate-1-propyl-xanthine from human adenosine A2B receptor expressed in HEK cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50199279 (CHEMBL274199 | trans-[4-(2,6-dioxo-1,3-dipropyl-2,...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@H]1CC[C@@H](CC1)NC(=O)OCc1ccccc1 |wU:20.25,wD:17.18,(-9.79,-7.52,;-8.25,-7.52,;-7.48,-8.85,;-5.94,-8.85,;-5.18,-7.52,;-5.65,-6.05,;-4.4,-5.15,;-3.16,-6.05,;-3.63,-7.52,;-2.86,-8.85,;-1.32,-8.84,;-3.63,-10.18,;-2.86,-11.52,;-1.32,-11.52,;-.55,-10.18,;-5.17,-10.19,;-5.94,-11.52,;-4.4,-3.61,;-3.07,-2.85,;-3.07,-1.31,;-4.4,-.53,;-5.73,-1.31,;-5.73,-2.85,;-4.41,1.01,;-3.07,1.79,;-3.08,3.33,;-1.74,1.02,;-.41,1.79,;.93,1.03,;.92,-.52,;2.26,-1.28,;3.59,-.51,;3.58,1.04,;2.25,1.8,)| Show InChI InChI=1S/C25H33N5O4/c1-3-14-29-22-20(23(31)30(15-4-2)25(29)33)27-21(28-22)18-10-12-19(13-11-18)26-24(32)34-16-17-8-6-5-7-9-17/h5-9,18-19H,3-4,10-16H2,1-2H3,(H,26,32)(H,27,28)/t18-,19-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	109	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50199287 (2-((4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@@]12CC[C@@](CC1)(CC2)C(=O)N(C)CC(=O)OC Show InChI InChI=1S/C24H35N5O5/c1-5-13-28-18-17(19(31)29(14-6-2)22(28)33)25-20(26-18)23-7-10-24(11-8-23,12-9-23)21(32)27(3)15-16(30)34-4/h5-15H2,1-4H3,(H,25,26)/t23-,24+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	112	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50199276 (4-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@]12CC[C@](CCCC(O)=O)(CC1)CC2 Show InChI InChI=1S/C23H34N4O4/c1-3-14-26-18-17(19(30)27(15-4-2)21(26)31)24-20(25-18)23-11-8-22(9-12-23,10-13-23)7-5-6-16(28)29/h3-15H2,1-2H3,(H,24,25)(H,28,29)/t22-,23-	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	127	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]3-(4-aminobenzyl)-8-phenyloxyacetate-1-propyl-xanthine from human adenosine A2B receptor expressed in HEK cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50199272 (4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-pu...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@@]12CC[C@@](CC1)(CC2)C(=O)NCCN(C)C Show InChI InChI=1S/C24H38N6O3/c1-5-14-29-18-17(19(31)30(15-6-2)22(29)33)26-20(27-18)23-7-10-24(11-8-23,12-9-23)21(32)25-13-16-28(3)4/h5-16H2,1-4H3,(H,25,32)(H,26,27)/t23-,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	132	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ZM241385 from human adenosine A2A receptor expressed in HEK cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50199283 (4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-pu...) Show SMILES CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)[C@H]1CC[C@@H](CC1)C(=O)NCCN(C)C |wU:20.25,wD:17.18,(-.46,-24.38,;1.08,-24.38,;1.85,-25.71,;3.39,-25.71,;4.16,-24.38,;3.68,-22.92,;4.93,-22.01,;6.18,-22.92,;5.7,-24.38,;6.48,-25.71,;8.02,-25.7,;5.7,-27.05,;6.47,-28.38,;8.01,-28.38,;8.78,-27.05,;4.16,-27.05,;3.39,-28.38,;4.93,-20.47,;6.26,-19.71,;6.26,-18.17,;4.93,-17.39,;3.6,-18.17,;3.6,-19.71,;4.93,-15.85,;3.59,-15.08,;6.26,-15.08,;7.59,-15.85,;8.93,-15.08,;10.26,-15.85,;11.6,-15.08,;10.26,-17.39,)| Show InChI InChI=1S/C22H36N6O3/c1-5-12-27-19-17(21(30)28(13-6-2)22(27)31)24-18(25-19)15-7-9-16(10-8-15)20(29)23-11-14-26(3)4/h15-16H,5-14H2,1-4H3,(H,23,29)(H,24,25)/t15-,16-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	168	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ZM241385 from human adenosine A2A receptor expressed in HEK cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50199277 (8-(4-benzyloxymethyl-cyclohexyl)-1,3-dipropyl-3,7-...) Show SMILES CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)[C@H]1CC[C@H](COCc2ccccc2)CC1 |wU:20.22,wD:17.18,(10.39,-5.66,;11.93,-5.66,;12.7,-6.99,;14.24,-6.99,;15.01,-5.66,;14.53,-4.2,;15.78,-3.29,;17.03,-4.2,;16.55,-5.66,;17.33,-6.99,;18.87,-6.98,;16.55,-8.33,;17.32,-9.66,;18.86,-9.66,;19.63,-8.32,;15.01,-8.33,;14.24,-9.66,;15.78,-1.75,;17.11,-.99,;17.11,.55,;15.78,1.33,;15.78,2.87,;17.11,3.64,;18.44,2.87,;19.78,3.64,;21.11,2.87,;22.44,3.64,;22.44,5.18,;21.1,5.95,;19.77,5.18,;14.45,.55,;14.45,-.99,)| Show InChI InChI=1S/C25H34N4O3/c1-3-14-28-23-21(24(30)29(15-4-2)25(28)31)26-22(27-23)20-12-10-19(11-13-20)17-32-16-18-8-6-5-7-9-18/h5-9,19-20H,3-4,10-17H2,1-2H3,(H,26,27)/t19-,20-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	171	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50199280 (CHEMBL424908 | {[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@@]12CC[C@@](CC1)(CC2)C(=O)NCC(=O)OC Show InChI InChI=1S/C23H33N5O5/c1-4-12-27-17-16(18(30)28(13-5-2)21(27)32)25-19(26-17)22-6-9-23(10-7-22,11-8-22)20(31)24-14-15(29)33-3/h4-14H2,1-3H3,(H,24,31)(H,25,26)/t22-,23+	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	207	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]3-(4-aminobenzyl)-8-phenyloxyacetate-1-propyl-xanthine from human adenosine A2B receptor expressed in HEK cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50199287 (2-((4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@@]12CC[C@@](CC1)(CC2)C(=O)N(C)CC(=O)OC Show InChI InChI=1S/C24H35N5O5/c1-5-13-28-18-17(19(31)29(14-6-2)22(28)33)25-20(26-18)23-7-10-24(11-8-23,12-9-23)21(32)27(3)15-16(30)34-4/h5-15H2,1-4H3,(H,25,26)/t23-,24+	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	296	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]3-(4-aminobenzyl)-8-phenyloxyacetate-1-propyl-xanthine from human adenosine A2B receptor expressed in HEK cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50199274 (3-noradamantyl-1,3-dipropylxanthine | CHEMBL385372) Show SMILES CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)C12CC3CC(CC3C1)C2 |THB:22:21:18:23.24,22:23:18:20.21.25,24:17:20:22.23,24:23:20:18.25.17| Show InChI InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-9-12-7-13(10-20)14(8-12)11-20/h12-14H,3-11H2,1-2H3,(H,21,22)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	296	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]3-(4-aminobenzyl)-8-phenyloxyacetate-1-propyl-xanthine from human adenosine A2B receptor expressed in HEK cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50199278 (8-(4-hydroxymethyl-cyclohexyl)-1,3-dipropyl-3,7-di...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@H]1CC[C@H](CO)CC1 |wU:20.22,wD:17.18,(1.8,-5.44,;3.34,-5.44,;4.11,-6.77,;5.65,-6.77,;6.41,-5.44,;5.94,-3.98,;7.18,-3.07,;8.43,-3.98,;7.96,-5.44,;8.73,-6.77,;10.27,-6.77,;7.96,-8.11,;8.73,-9.44,;10.27,-9.44,;11.04,-8.11,;6.42,-8.11,;5.65,-9.44,;7.19,-1.53,;8.51,-.77,;8.51,.77,;7.19,1.55,;7.18,3.09,;8.52,3.86,;5.86,.77,;5.86,-.77,)| Show InChI InChI=1S/C18H28N4O3/c1-3-9-21-16-14(17(24)22(10-4-2)18(21)25)19-15(20-16)13-7-5-12(11-23)6-8-13/h12-13,23H,3-11H2,1-2H3,(H,19,20)/t12-,13-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	313	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ZM241385 from human adenosine A2A receptor expressed in HEK cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50199281 (8-(4-hydroxymethyl-bicyclo[2.2.2]oct-1-yl)-1,3-dip...) Show SMILES CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)[C@]12CC[C@](CO)(CC1)CC2 Show InChI InChI=1S/C20H30N4O3/c1-3-11-23-15-14(16(26)24(12-4-2)18(23)27)21-17(22-15)20-8-5-19(13-25,6-9-20)7-10-20/h25H,3-13H2,1-2H3,(H,21,22)/t19-,20+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	414	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ZM241385 from human adenosine A2A receptor expressed in HEK cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50199282 (3-{[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@@]12CC[C@@](CC1)(CC2)C(=O)NCCC(=O)OC Show InChI InChI=1S/C24H35N5O5/c1-4-14-28-18-17(19(31)29(15-5-2)22(28)33)26-20(27-18)23-7-10-24(11-8-23,12-9-23)21(32)25-13-6-16(30)34-3/h4-15H2,1-3H3,(H,25,32)(H,26,27)/t23-,24+	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	505	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]3-(4-aminobenzyl)-8-phenyloxyacetate-1-propyl-xanthine from human adenosine A2B receptor expressed in HEK cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50199270 (1,3-dipropyl-8-[2-(5,6-exo-epoxy-(1S,2S)-norborn-2...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@H]1CC2C[C@@H]1[C@H]1O[C@@H]21 |THB:6:17:20:22.24,23:22:20:18.17,23:24:20:18.17| Show InChI InChI=1S/C18H24N4O3/c1-3-5-21-16-12(17(23)22(6-4-2)18(21)24)19-15(20-16)11-8-9-7-10(11)14-13(9)25-14/h9-11,13-14H,3-8H2,1-2H3,(H,19,20)/t9?,10-,11-,13-,14+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	611	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]3-(4-aminobenzyl)-8-phenyloxyacetate-1-propyl-xanthine from human adenosine A2B receptor expressed in HEK cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50199274 (3-noradamantyl-1,3-dipropylxanthine | CHEMBL385372) Show SMILES CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)C12CC3CC(CC3C1)C2 |THB:22:21:18:23.24,22:23:18:20.21.25,24:17:20:22.23,24:23:20:18.25.17| Show InChI InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-9-12-7-13(10-20)14(8-12)11-20/h12-14H,3-11H2,1-2H3,(H,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	673	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ZM241385 from human adenosine A2A receptor expressed in HEK cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50199280 (CHEMBL424908 | {[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@@]12CC[C@@](CC1)(CC2)C(=O)NCC(=O)OC Show InChI InChI=1S/C23H33N5O5/c1-4-12-27-17-16(18(30)28(13-5-2)21(27)32)25-19(26-17)22-6-9-23(10-7-22,11-8-22)20(31)24-14-15(29)33-3/h4-14H2,1-3H3,(H,24,31)(H,25,26)/t22-,23+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	681	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ZM241385 from human adenosine A2A receptor expressed in HEK cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50199286 (4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-pu...) Show SMILES CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)[C@@]12CC[C@@](CC1)(CC2)C=O Show InChI InChI=1S/C20H28N4O3/c1-3-11-23-15-14(16(26)24(12-4-2)18(23)27)21-17(22-15)20-8-5-19(13-25,6-9-20)7-10-20/h13H,3-12H2,1-2H3,(H,21,22)/t19-,20+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	799	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ZM241385 from human adenosine A2A receptor expressed in HEK cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50199285 (4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-pu...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@@]12CC[C@@](CC1)(CC2)C(=O)OC Show InChI InChI=1S/C21H30N4O4/c1-4-12-24-15-14(16(26)25(13-5-2)19(24)28)22-17(23-15)20-6-9-21(10-7-20,11-8-20)18(27)29-3/h4-13H2,1-3H3,(H,22,23)/t20-,21+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	912	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ZM241385 from human adenosine A2A receptor expressed in HEK cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50199284 (4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-pu...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@@]12CC[C@@](CC1)(CC2)C(O)=O Show InChI InChI=1S/C20H28N4O4/c1-3-11-23-14-13(15(25)24(12-4-2)18(23)28)21-16(22-14)19-5-8-20(9-6-19,10-7-19)17(26)27/h3-12H2,1-2H3,(H,21,22)(H,26,27)/t19-,20+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.07E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ZM241385 from human adenosine A2A receptor expressed in HEK cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Rattus norvegicus (rat))	BDBM50199270 (1,3-dipropyl-8-[2-(5,6-exo-epoxy-(1S,2S)-norborn-2...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@H]1CC2C[C@@H]1[C@H]1O[C@@H]21 |THB:6:17:20:22.24,23:22:20:18.17,23:24:20:18.17| Show InChI InChI=1S/C18H24N4O3/c1-3-5-21-16-12(17(23)22(6-4-2)18(21)24)19-15(20-16)11-8-9-7-10(11)14-13(9)25-14/h9-11,13-14H,3-8H2,1-2H3,(H,19,20)/t9?,10-,11-,13-,14+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.25E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from rat brain striatum adenosine A2A receptor				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50199282 (3-{[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@@]12CC[C@@](CC1)(CC2)C(=O)NCCC(=O)OC Show InChI InChI=1S/C24H35N5O5/c1-4-14-28-18-17(19(31)29(15-5-2)22(28)33)26-20(27-18)23-7-10-24(11-8-23,12-9-23)21(32)25-13-6-16(30)34-3/h4-15H2,1-3H3,(H,25,32)(H,26,27)/t23-,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	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ZM241385 from human adenosine A2A receptor expressed in HEK cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50199270 (1,3-dipropyl-8-[2-(5,6-exo-epoxy-(1S,2S)-norborn-2...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@H]1CC2C[C@@H]1[C@H]1O[C@@H]21 |THB:6:17:20:22.24,23:22:20:18.17,23:24:20:18.17| Show InChI InChI=1S/C18H24N4O3/c1-3-5-21-16-12(17(23)22(6-4-2)18(21)24)19-15(20-16)11-8-9-7-10(11)14-13(9)25-14/h9-11,13-14H,3-8H2,1-2H3,(H,19,20)/t9?,10-,11-,13-,14+/m0/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	1.66E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ZM241385 from human adenosine A2A receptor expressed in HEK cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50199271 (4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-pu...) Show SMILES CCCCNC(=O)[C@H]1CC[C@@H](CC1)c1nc2c([nH]1)n(CCC)c(=O)n(CCC)c2=O |wU:7.6,wD:10.13,(.75,-15.2,;-.58,-15.97,;-1.91,-15.2,;-3.25,-15.97,;-4.58,-15.2,;-5.92,-15.97,;-7.25,-15.2,;-5.91,-17.51,;-4.58,-18.29,;-4.58,-19.83,;-5.91,-20.59,;-7.24,-19.83,;-7.24,-18.29,;-5.91,-22.13,;-4.67,-23.03,;-5.14,-24.5,;-6.68,-24.5,;-7.16,-23.03,;-7.45,-25.83,;-8.99,-25.83,;-9.76,-24.49,;-11.3,-24.49,;-6.68,-27.16,;-7.45,-28.5,;-5.14,-27.16,;-4.37,-28.5,;-2.83,-28.5,;-2.06,-27.16,;-4.37,-25.83,;-2.83,-25.82,)| Show InChI InChI=1S/C22H35N5O3/c1-4-7-12-23-20(28)16-10-8-15(9-11-16)18-24-17-19(25-18)26(13-5-2)22(30)27(14-6-3)21(17)29/h15-16H,4-14H2,1-3H3,(H,23,28)(H,24,25)/t15-,16-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.26E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ZM241385 from human adenosine A2A receptor expressed in HEK cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Rattus norvegicus (rat))	BDBM50199269 (3-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@]12CC[C@](CCC(O)=O)(CC1)CC2 Show InChI InChI=1S/C22H32N4O4/c1-3-13-25-17-16(18(29)26(14-4-2)20(25)30)23-19(24-17)22-10-7-21(8-11-22,9-12-22)6-5-15(27)28/h3-14H2,1-2H3,(H,23,24)(H,27,28)/t21-,22-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	2.44E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from rat brain striatum adenosine A2A receptor				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50199277 (8-(4-benzyloxymethyl-cyclohexyl)-1,3-dipropyl-3,7-...) Show SMILES CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)[C@H]1CC[C@H](COCc2ccccc2)CC1 |wU:20.22,wD:17.18,(10.39,-5.66,;11.93,-5.66,;12.7,-6.99,;14.24,-6.99,;15.01,-5.66,;14.53,-4.2,;15.78,-3.29,;17.03,-4.2,;16.55,-5.66,;17.33,-6.99,;18.87,-6.98,;16.55,-8.33,;17.32,-9.66,;18.86,-9.66,;19.63,-8.32,;15.01,-8.33,;14.24,-9.66,;15.78,-1.75,;17.11,-.99,;17.11,.55,;15.78,1.33,;15.78,2.87,;17.11,3.64,;18.44,2.87,;19.78,3.64,;21.11,2.87,;22.44,3.64,;22.44,5.18,;21.1,5.95,;19.77,5.18,;14.45,.55,;14.45,-.99,)| Show InChI InChI=1S/C25H34N4O3/c1-3-14-28-23-21(24(30)29(15-4-2)25(28)31)26-22(27-23)20-12-10-19(11-13-20)17-32-16-18-8-6-5-7-9-18/h5-9,19-20H,3-4,10-17H2,1-2H3,(H,26,27)/t19-,20-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.72E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ZM241385 from human adenosine A2A receptor expressed in HEK cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50199279 (CHEMBL274199 | trans-[4-(2,6-dioxo-1,3-dipropyl-2,...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@H]1CC[C@@H](CC1)NC(=O)OCc1ccccc1 |wU:20.25,wD:17.18,(-9.79,-7.52,;-8.25,-7.52,;-7.48,-8.85,;-5.94,-8.85,;-5.18,-7.52,;-5.65,-6.05,;-4.4,-5.15,;-3.16,-6.05,;-3.63,-7.52,;-2.86,-8.85,;-1.32,-8.84,;-3.63,-10.18,;-2.86,-11.52,;-1.32,-11.52,;-.55,-10.18,;-5.17,-10.19,;-5.94,-11.52,;-4.4,-3.61,;-3.07,-2.85,;-3.07,-1.31,;-4.4,-.53,;-5.73,-1.31,;-5.73,-2.85,;-4.41,1.01,;-3.07,1.79,;-3.08,3.33,;-1.74,1.02,;-.41,1.79,;.93,1.03,;.92,-.52,;2.26,-1.28,;3.59,-.51,;3.58,1.04,;2.25,1.8,)| Show InChI InChI=1S/C25H33N5O4/c1-3-14-29-22-20(23(31)30(15-4-2)25(29)33)27-21(28-22)18-10-12-19(13-11-18)26-24(32)34-16-17-8-6-5-7-9-17/h5-9,18-19H,3-4,10-16H2,1-2H3,(H,26,32)(H,27,28)/t18-,19-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.96E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ZM241385 from human adenosine A2A receptor expressed in HEK cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50199268 ((E)-3-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydr...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@@]12CC[C@@](CC1)(CC2)\C=C\C(O)=O Show InChI InChI=1S/C22H30N4O4/c1-3-13-25-17-16(18(29)26(14-4-2)20(25)30)23-19(24-17)22-10-7-21(8-11-22,9-12-22)6-5-15(27)28/h5-6H,3-4,7-14H2,1-2H3,(H,23,24)(H,27,28)/b6-5+/t21-,22-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3.33E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]ZM241385 from human adenosine A2A receptor expressed in HEK cells				J Med Chem 49: 7119-31 (2006) Article DOI: 10.1021/jm0605381 BindingDB Entry DOI: 10.7270/Q2DN44QG
					More data for this Ligand-Target Pair

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