Compile Data Set for Download or QSAR

Found 538 hits with Last Name = 'hati' and Initial = 's'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Adenosine receptor A2a (Homo sapiens (Human))	BDBM204859 (US9227979, 7) Show SMILES Nc1nc2cccc(Cl)c2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C13H8ClN5O/c14-7-3-1-4-8-10(7)12-17-11(9-5-2-6-20-9)18-19(12)13(15)16-8/h1-6H,(H2,15,16)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor (Homo sapiens (Human))	BDBM50291668 (CHEMBL4160691) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)CC)C(O)=O |r| Show InChI InChI=1S/C46H73N13O11/c1-7-25(5)36(43(67)55-33(20-28-21-50-23-52-28)44(68)59-18-10-12-34(59)41(65)58-37(45(69)70)26(6)8-2)57-40(64)32(19-27-13-15-29(61)16-14-27)54-42(66)35(24(3)4)56-39(63)31(11-9-17-51-46(48)49)53-38(62)30(47)22-60/h13-16,21,23-26,30-37,60-61H,7-12,17-20,22,47H2,1-6H3,(H,50,52)(H,53,62)(H,54,66)(H,55,67)(H,56,63)(H,57,64)(H,58,65)(H,69,70)(H4,48,49,51)/t25-,26-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bahcesehir University (BAU) Curated by ChEMBL					Assay Description Displacement of [125I-Sar1-Ile8]-Ang2 from human angiotensin 2 receptor type 1 receptor expressed in HEK293 cells after 1 hr by gamma counting analys...				Eur J Med Chem 145: 273-290 (2018) Article DOI: 10.1016/j.ejmech.2017.12.021 BindingDB Entry DOI: 10.7270/Q2639S81
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM204870 (EA7/MRS5816 | US9227979, 19) Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCCC[NH3+])cc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C25H28N10O3/c1-34-15-18-21(32-34)30-24(35-23(18)29-22(33-35)19-6-5-13-38-19)31-25(37)28-17-9-7-16(8-10-17)14-20(36)27-12-4-2-3-11-26/h5-10,13,15H,2-4,11-12,14,26H2,1H3,(H,27,36)(H2,28,30,31,32,37)/p+1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.66	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM204863 (EA12/MRS5821 | US9227979, 12) Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCC(=O)OC(C)(C)C)cc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C28H31N9O5/c1-28(2,3)42-22(39)8-5-13-29-21(38)15-17-9-11-18(12-10-17)30-27(40)33-26-32-23-19(16-36(4)34-23)25-31-24(35-37(25)26)20-7-6-14-41-20/h6-7,9-12,14,16H,5,8,13,15H2,1-4H3,(H,29,38)(H2,30,32,33,34,40)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor (Homo sapiens (Human))	BDBM50049186 ((S)-3-Methyl-2-{pentanoyl-[2'-(1H-tetrazol-5-yl)-b...) Show SMILES CCCCC(=O)N(Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)[C@@H](C(C)C)C(O)=O Show InChI InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bahcesehir University (BAU) Curated by ChEMBL					Assay Description Displacement of [125I-Sar1-Ile8]-Ang2 from human angiotensin 2 receptor type 1 receptor expressed in HEK293 cells after 1 hr by gamma counting analys...				Eur J Med Chem 145: 273-290 (2018) Article DOI: 10.1016/j.ejmech.2017.12.021 BindingDB Entry DOI: 10.7270/Q2639S81
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM204864 (EA15/MRS5824 | US9227979, 13) Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCCC(=O)OC(C)(C)C)cc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C29H33N9O5/c1-29(2,3)43-23(40)9-5-6-14-30-22(39)16-18-10-12-19(13-11-18)31-28(41)34-27-33-24-20(17-37(4)35-24)26-32-25(36-38(26)27)21-8-7-15-42-21/h7-8,10-13,15,17H,5-6,9,14,16H2,1-4H3,(H,30,39)(H2,31,33,34,35,41)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3.46	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM204859 (US9227979, 7) Show SMILES Nc1nc2cccc(Cl)c2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C13H8ClN5O/c14-7-3-1-4-8-10(7)12-17-11(9-5-2-6-20-9)18-19(12)13(15)16-8/h1-6H,(H2,15,16)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM204879 (MRS5846/5762 5-hex-5-ynamide | US9227979, 37) Show SMILES Cn1cc2c(n1)nc(NC(=O)CCCC#C)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C17H15N7O2/c1-3-4-5-8-13(25)18-17-20-14-11(10-23(2)21-14)16-19-15(22-24(16)17)12-7-6-9-26-12/h1,6-7,9-10H,4-5,8H2,2H3,(H,18,20,21,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	4.11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM204865 (EA6/MRS5815 | US9227979, 14) Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCCCC(=O)OC(C)(C)C)cc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C30H35N9O5/c1-30(2,3)44-24(41)10-6-5-7-15-31-23(40)17-19-11-13-20(14-12-19)32-29(42)35-28-34-25-21(18-38(4)36-25)27-33-26(37-39(27)28)22-9-8-16-43-22/h8-9,11-14,16,18H,5-7,10,15,17H2,1-4H3,(H,31,40)(H2,32,34,35,36,42)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	4.47	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM204869 (EA16/MRS5825 | US9227979, 18) Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCC[NH3+])cc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C24H26N10O3/c1-33-14-17-20(31-33)29-23(34-22(17)28-21(32-34)18-5-4-12-37-18)30-24(36)27-16-8-6-15(7-9-16)13-19(35)26-11-3-2-10-25/h4-9,12,14H,2-3,10-11,13,25H2,1H3,(H,26,35)(H2,27,29,30,31,36)/p+1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM204861 (MRS5449 | US9227979, 9) Show SMILES Nc1ccc2c(-c3ccc(cc3C([O-])=O)C(=O)NCCCCCCn3cc(CCCC(=O)Nc4nc5ccc(Cl)cc5c5nc(nn45)-c4ccco4)nn3)c3ccc(=[NH2+])c(c3oc2c1S([O-])(=O)=O)S([O-])(=O)=O |(12.16,7.64,;11.39,6.3,;9.85,6.3,;9.08,4.97,;9.85,3.64,;9.08,2.3,;7.54,2.3,;6.77,3.64,;5.23,3.64,;4.46,2.3,;5.23,.97,;6.77,.97,;7.54,-.36,;6.21,-1.13,;8.88,-1.13,;2.92,2.3,;2.15,.97,;2.15,3.64,;.61,3.64,;-.16,2.3,;.61,.97,;-.16,-.36,;-1.7,-.36,;-2.1,1.12,;-3.58,1.52,;-4.49,.28,;-5.95,.75,;-7.29,-.02,;-8.62,.75,;-9.95,-.02,;-11.29,.75,;-11.29,2.29,;-12.62,-.02,;-12.62,-1.56,;-13.96,-2.33,;-13.96,-3.87,;-15.29,-4.64,;-15.29,-6.18,;-13.96,-6.95,;-13.96,-8.49,;-12.62,-6.18,;-12.62,-4.64,;-11.29,-3.87,;-9.82,-4.34,;-8.92,-3.1,;-9.82,-1.85,;-11.29,-2.33,;-7.38,-3.1,;-6.47,-4.34,;-5.01,-3.87,;-5.01,-2.33,;-6.47,-1.85,;-5.95,2.29,;-4.49,2.77,;9.85,.97,;9.08,-.36,;9.85,-1.7,;11.39,-1.7,;12.16,-3.03,;12.16,-.36,;11.39,.97,;12.16,2.3,;11.39,3.64,;12.16,4.97,;13.7,4.97,;15.04,4.2,;14.47,6.3,;13.7,3.43,;13.7,-.36,;15.04,-1.13,;14.47,.97,;13.7,-1.9,)| Show InChI InChI=1S/C46H40ClN11O12S2/c47-25-11-17-34-31(22-25)43-53-42(35-8-6-20-69-35)55-58(43)46(51-34)52-36(59)9-5-7-26-23-57(56-54-26)19-4-2-1-3-18-50-44(60)24-10-12-27(30(21-24)45(61)62)37-28-13-15-32(48)40(71(63,64)65)38(28)70-39-29(37)14-16-33(49)41(39)72(66,67)68/h6,8,10-17,20-23,48H,1-5,7,9,18-19,49H2,(H,50,60)(H,61,62)(H,51,52,59)(H,63,64,65)(H,66,67,68)/p-2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	6.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM204880 (EA18(5-hept-6-ynamide)/MRS5838 | US9227979, 38) Show SMILES Cn1cc2c(n1)nc(NC(=O)CCCCC#C)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C18H17N7O2/c1-3-4-5-6-9-14(26)19-18-21-15-12(11-24(2)22-15)17-20-16(23-25(17)18)13-8-7-10-27-13/h1,7-8,10-11H,4-6,9H2,2H3,(H,19,21,22,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	7.26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM204874 (EA13/MRS5822 | US9227979, 17) Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCC[NH3+])cc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C23H24N10O3/c1-32-13-16-19(30-32)28-22(33-21(16)27-20(31-33)17-4-2-11-36-17)29-23(35)26-15-7-5-14(6-8-15)12-18(34)25-10-3-9-24/h2,4-8,11,13H,3,9-10,12,24H2,1H3,(H,25,34)(H2,26,28,29,30,35)/p+1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	8.06	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor (Homo sapiens (Human))	BDBM50240609 (2-Ethoxy-3-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmet...) Show SMILES CCOc1nc2cccc(C(O)=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 Show InChI InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bahcesehir University (BAU) Curated by ChEMBL					Assay Description Displacement of [125I-Sar1-Ile8]-Ang2 from human angiotensin 2 receptor type 1 receptor expressed in HEK293 cells after 1 hr by gamma counting analys...				Eur J Med Chem 145: 273-290 (2018) Article DOI: 10.1016/j.ejmech.2017.12.021 BindingDB Entry DOI: 10.7270/Q2639S81
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM204872 (EA10/MRS5819 | US9227979, 21) Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCOCCOOCCCCC[NH3+])cc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C30H38N10O6/c1-39-20-23-26(37-39)35-29(40-28(23)34-27(38-40)24-7-5-15-44-24)36-30(42)33-22-10-8-21(9-11-22)19-25(41)32-13-6-14-43-17-18-46-45-16-4-2-3-12-31/h5,7-11,15,20H,2-4,6,12-14,16-19,31H2,1H3,(H,32,41)(H2,33,35,36,37,42)/p+1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	10.3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM204878 (EA19(5-pent-4-ynamide)/MRS5811 | US9227979, 36) Show SMILES Cn1cc2c(n1)nc(NC(=O)CCC#C)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C16H13N7O2/c1-3-4-7-12(24)17-16-19-13-10(9-22(2)20-13)15-18-14(21-23(15)16)11-6-5-8-25-11/h1,5-6,8-9H,4,7H2,2H3,(H,17,19,20,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM204881 (EA20(5-oct-7-ynamide)/MRS5840 | US9227979, 39) Show SMILES Cn1cc2c(n1)nc(NC(=O)CCCCCC#C)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C19H19N7O2/c1-3-4-5-6-7-10-15(27)20-19-22-16-13(12-25(2)23-16)18-21-17(24-26(18)19)14-9-8-11-28-14/h1,8-9,11-12H,4-7,10H2,2H3,(H,20,22,23,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	12.8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM204871 (EA4/MRS5813 | US9227979, 20) Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCOOCCCC[NH3+])cc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C26H30N10O5/c1-35-16-19-22(33-35)31-25(36-24(19)30-23(34-36)20-5-4-12-39-20)32-26(38)29-18-8-6-17(7-9-18)15-21(37)28-11-14-41-40-13-3-2-10-27/h4-9,12,16H,2-3,10-11,13-15,27H2,1H3,(H,28,37)(H2,29,31,32,33,38)/p+1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	19.2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM60936 (US9227979, MRS5763) Show SMILES Cn1cc2c(n1)nc(NC(=O)CCCc1cn(CCCCCCNC(=O)c3ccc(c(c3)C([O-])=O)-c3c4ccc(N)c(c4oc4c(c(=[NH2+])ccc34)S([O-])(=O)=O)S([O-])(=O)=O)nn1)n1nc(nc21)-c1ccco1 |(-14.96,-7.91,;-14.19,-6.57,;-12.7,-6.18,;-12.62,-4.64,;-13.96,-3.87,;-15.03,-5.28,;-13.96,-2.33,;-12.62,-1.56,;-12.62,-.02,;-11.29,.75,;-11.29,2.29,;-9.95,-.02,;-8.62,.75,;-7.29,-.02,;-5.95,.75,;-4.49,.28,;-3.58,1.52,;-2.1,1.12,;-1.7,-.36,;-.16,-.36,;.61,.97,;-.16,2.3,;.61,3.64,;2.15,3.64,;2.92,2.3,;2.15,.97,;4.46,2.3,;5.23,3.64,;6.77,3.64,;7.54,2.3,;6.77,.97,;5.23,.97,;7.54,-.36,;6.21,-1.13,;8.88,-1.13,;9.08,2.3,;9.85,3.64,;9.08,4.97,;9.85,6.3,;11.39,6.3,;12.16,7.64,;12.16,4.97,;11.39,3.64,;12.16,2.3,;11.39,.97,;12.16,-.36,;11.39,-1.7,;12.16,-3.03,;9.85,-1.7,;9.08,-.36,;9.85,.97,;13.7,-.36,;15.04,-1.13,;14.47,.97,;13.7,-1.9,;13.7,4.97,;15.04,4.2,;14.47,6.3,;13.7,3.43,;-4.49,2.77,;-5.95,2.29,;-11.29,-2.33,;-9.82,-1.85,;-8.92,-3.1,;-9.82,-4.34,;-11.29,-3.87,;-7.38,-3.1,;-6.47,-4.34,;-5.01,-3.87,;-5.01,-2.33,;-6.47,-1.85,)| Show InChI InChI=1S/C44H41N13O12S2/c1-55-22-29-39(52-55)50-44(57-41(29)49-40(53-57)32-9-7-19-68-32)48-33(58)10-6-8-24-21-56(54-51-24)18-5-3-2-4-17-47-42(59)23-11-12-25(28(20-23)43(60)61)34-26-13-15-30(45)37(70(62,63)64)35(26)69-36-27(34)14-16-31(46)38(36)71(65,66)67/h7,9,11-16,19-22,45H,2-6,8,10,17-18,46H2,1H3,(H,47,59)(H,60,61)(H,62,63,64)(H,65,66,67)(H,48,50,52,58)/p-2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	US Patent	31.8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM204860 (US9227979, 8) Show SMILES Clc1cccc2nc(NC(=O)CCCC#C)n3nc(nc3c12)-c1ccco1 Show InChI InChI=1S/C19H14ClN5O2/c1-2-3-4-10-15(26)22-19-21-13-8-5-7-12(20)16(13)18-23-17(24-25(18)19)14-9-6-11-27-14/h1,5-9,11H,3-4,10H2,(H,21,22,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	33.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM204859 (US9227979, 7) Show SMILES Nc1nc2cccc(Cl)c2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C13H8ClN5O/c14-7-3-1-4-8-10(7)12-17-11(9-5-2-6-20-9)18-19(12)13(15)16-8/h1-6H,(H2,15,16)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	35	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM204860 (US9227979, 8) Show SMILES Clc1cccc2nc(NC(=O)CCCC#C)n3nc(nc3c12)-c1ccco1 Show InChI InChI=1S/C19H14ClN5O2/c1-2-3-4-10-15(26)22-19-21-13-8-5-7-12(20)16(13)18-23-17(24-25(18)19)14-9-6-11-27-14/h1,5-9,11H,3-4,10H2,(H,21,22,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	51	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM204868 (EA17/MRS5826 | US9227979, 23) Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCCNC(=S)Nc3ccc(c(c3)C([O-])=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)cc1)n1nc(nc21)-c1ccco1 |(-13.81,8.24,;-12.32,8.64,;-11.12,7.67,;-9.83,8.51,;-10.23,10,;-11.77,10.08,;-9.14,11.09,;-7.65,10.69,;-6.56,11.78,;-4.83,11.02,;-4.83,9.48,;-3.82,12.08,;-2.28,12.08,;-2.28,13.62,;-.95,14.39,;.39,13.62,;1.49,13.8,;1.87,15.06,;1.3,16.17,;3.5,14.88,;4.1,16.23,;5.24,15.44,;6.24,16.34,;7.13,15.43,;8.3,16.15,;9.39,15.06,;9.39,13.52,;10.48,16.15,;11.56,15.06,;12.9,15.83,;14.23,15.06,;14.23,13.52,;12.9,12.75,;11.56,13.52,;12.9,11.21,;14.44,11.21,;13.99,12.3,;15.57,12.75,;15.57,11.21,;14.23,10.44,;14.23,8.9,;15.57,8.13,;15.57,6.59,;16.9,8.9,;16.9,10.44,;18.23,11.21,;18.23,12.75,;19.57,13.52,;19.57,15.06,;20.66,16.15,;18.23,15.83,;16.9,15.06,;16.9,13.52,;.39,12.08,;-.95,11.31,;-7.25,9.2,;-5.88,8.5,;-6.12,6.98,;-7.64,6.74,;-8.34,8.11,;-5.03,5.89,;-5.27,4.37,;-3.9,3.67,;-2.81,4.76,;-3.51,6.13,)| Show InChI InChI=1S/C45H37N11O8S/c1-55-23-33-39(53-55)51-43(56-41(33)50-40(54-56)34-5-4-18-63-34)52-44(62)48-25-8-6-24(7-9-25)19-37(59)46-16-2-3-17-47-45(65)49-26-10-13-29(32(20-26)42(60)61)38-30-14-11-27(57)21-35(30)64-36-22-28(58)12-15-31(36)38/h4-15,18,20-23,57H,2-3,16-17,19H2,1H3,(H,46,59)(H,60,61)(H2,47,49,65)(H2,48,51,52,53,62)/p-1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	60.4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM204861 (MRS5449 | US9227979, 9) Show SMILES Nc1ccc2c(-c3ccc(cc3C([O-])=O)C(=O)NCCCCCCn3cc(CCCC(=O)Nc4nc5ccc(Cl)cc5c5nc(nn45)-c4ccco4)nn3)c3ccc(=[NH2+])c(c3oc2c1S([O-])(=O)=O)S([O-])(=O)=O |(12.16,7.64,;11.39,6.3,;9.85,6.3,;9.08,4.97,;9.85,3.64,;9.08,2.3,;7.54,2.3,;6.77,3.64,;5.23,3.64,;4.46,2.3,;5.23,.97,;6.77,.97,;7.54,-.36,;6.21,-1.13,;8.88,-1.13,;2.92,2.3,;2.15,.97,;2.15,3.64,;.61,3.64,;-.16,2.3,;.61,.97,;-.16,-.36,;-1.7,-.36,;-2.1,1.12,;-3.58,1.52,;-4.49,.28,;-5.95,.75,;-7.29,-.02,;-8.62,.75,;-9.95,-.02,;-11.29,.75,;-11.29,2.29,;-12.62,-.02,;-12.62,-1.56,;-13.96,-2.33,;-13.96,-3.87,;-15.29,-4.64,;-15.29,-6.18,;-13.96,-6.95,;-13.96,-8.49,;-12.62,-6.18,;-12.62,-4.64,;-11.29,-3.87,;-9.82,-4.34,;-8.92,-3.1,;-9.82,-1.85,;-11.29,-2.33,;-7.38,-3.1,;-6.47,-4.34,;-5.01,-3.87,;-5.01,-2.33,;-6.47,-1.85,;-5.95,2.29,;-4.49,2.77,;9.85,.97,;9.08,-.36,;9.85,-1.7,;11.39,-1.7,;12.16,-3.03,;12.16,-.36,;11.39,.97,;12.16,2.3,;11.39,3.64,;12.16,4.97,;13.7,4.97,;15.04,4.2,;14.47,6.3,;13.7,3.43,;13.7,-.36,;15.04,-1.13,;14.47,.97,;13.7,-1.9,)| Show InChI InChI=1S/C46H40ClN11O12S2/c47-25-11-17-34-31(22-25)43-53-42(35-8-6-20-69-35)55-58(43)46(51-34)52-36(59)9-5-7-26-23-57(56-54-26)19-4-2-1-3-18-50-44(60)24-10-12-27(30(21-24)45(61)62)37-28-13-15-32(48)40(71(63,64)65)38(28)70-39-29(37)14-16-33(49)41(39)72(66,67)68/h6,8,10-17,20-23,48H,1-5,7,9,18-19,49H2,(H,50,60)(H,61,62)(H,51,52,59)(H,63,64,65)(H,66,67,68)/p-2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	73	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM204868 (EA17/MRS5826 | US9227979, 23) Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCCNC(=S)Nc3ccc(c(c3)C([O-])=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)cc1)n1nc(nc21)-c1ccco1 |(-13.81,8.24,;-12.32,8.64,;-11.12,7.67,;-9.83,8.51,;-10.23,10,;-11.77,10.08,;-9.14,11.09,;-7.65,10.69,;-6.56,11.78,;-4.83,11.02,;-4.83,9.48,;-3.82,12.08,;-2.28,12.08,;-2.28,13.62,;-.95,14.39,;.39,13.62,;1.49,13.8,;1.87,15.06,;1.3,16.17,;3.5,14.88,;4.1,16.23,;5.24,15.44,;6.24,16.34,;7.13,15.43,;8.3,16.15,;9.39,15.06,;9.39,13.52,;10.48,16.15,;11.56,15.06,;12.9,15.83,;14.23,15.06,;14.23,13.52,;12.9,12.75,;11.56,13.52,;12.9,11.21,;14.44,11.21,;13.99,12.3,;15.57,12.75,;15.57,11.21,;14.23,10.44,;14.23,8.9,;15.57,8.13,;15.57,6.59,;16.9,8.9,;16.9,10.44,;18.23,11.21,;18.23,12.75,;19.57,13.52,;19.57,15.06,;20.66,16.15,;18.23,15.83,;16.9,15.06,;16.9,13.52,;.39,12.08,;-.95,11.31,;-7.25,9.2,;-5.88,8.5,;-6.12,6.98,;-7.64,6.74,;-8.34,8.11,;-5.03,5.89,;-5.27,4.37,;-3.9,3.67,;-2.81,4.76,;-3.51,6.13,)| Show InChI InChI=1S/C45H37N11O8S/c1-55-23-33-39(53-55)51-43(56-41(33)50-40(54-56)34-5-4-18-63-34)52-44(62)48-25-8-6-24(7-9-25)19-37(59)46-16-2-3-17-47-45(65)49-26-10-13-29(32(20-26)42(60)61)38-30-14-11-27(57)21-35(30)64-36-22-28(58)12-15-31(36)38/h4-15,18,20-23,57H,2-3,16-17,19H2,1H3,(H,46,59)(H,60,61)(H2,47,49,65)(H2,48,51,52,53,62)/p-1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	73.6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM204866 (EA3/MRS5812 | US9227979, 15) Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCOOCCCCC(=O)OC(C)(C)C)cc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C31H37N9O7/c1-31(2,3)47-25(42)9-5-6-16-45-46-17-14-32-24(41)18-20-10-12-21(13-11-20)33-30(43)36-29-35-26-22(19-39(4)37-26)28-34-27(38-40(28)29)23-8-7-15-44-23/h7-8,10-13,15,19H,5-6,9,14,16-18H2,1-4H3,(H,32,41)(H2,33,35,36,37,43)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	74.8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM204867 (EA9/MRS5818 | US9227979, 16) Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCOCCOOCCCCCNC(=O)OC(C)(C)C)cc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C35H46N10O8/c1-35(2,3)53-34(48)37-15-6-5-7-19-51-52-21-20-49-17-9-16-36-28(46)22-24-11-13-25(14-12-24)38-33(47)41-32-40-29-26(23-44(4)42-29)31-39-30(43-45(31)32)27-10-8-18-50-27/h8,10-14,18,23H,5-7,9,15-17,19-22H2,1-4H3,(H,36,46)(H,37,48)(H2,38,40,41,42,47)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	82.4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM204861 (MRS5449 | US9227979, 9) Show SMILES Nc1ccc2c(-c3ccc(cc3C([O-])=O)C(=O)NCCCCCCn3cc(CCCC(=O)Nc4nc5ccc(Cl)cc5c5nc(nn45)-c4ccco4)nn3)c3ccc(=[NH2+])c(c3oc2c1S([O-])(=O)=O)S([O-])(=O)=O |(12.16,7.64,;11.39,6.3,;9.85,6.3,;9.08,4.97,;9.85,3.64,;9.08,2.3,;7.54,2.3,;6.77,3.64,;5.23,3.64,;4.46,2.3,;5.23,.97,;6.77,.97,;7.54,-.36,;6.21,-1.13,;8.88,-1.13,;2.92,2.3,;2.15,.97,;2.15,3.64,;.61,3.64,;-.16,2.3,;.61,.97,;-.16,-.36,;-1.7,-.36,;-2.1,1.12,;-3.58,1.52,;-4.49,.28,;-5.95,.75,;-7.29,-.02,;-8.62,.75,;-9.95,-.02,;-11.29,.75,;-11.29,2.29,;-12.62,-.02,;-12.62,-1.56,;-13.96,-2.33,;-13.96,-3.87,;-15.29,-4.64,;-15.29,-6.18,;-13.96,-6.95,;-13.96,-8.49,;-12.62,-6.18,;-12.62,-4.64,;-11.29,-3.87,;-9.82,-4.34,;-8.92,-3.1,;-9.82,-1.85,;-11.29,-2.33,;-7.38,-3.1,;-6.47,-4.34,;-5.01,-3.87,;-5.01,-2.33,;-6.47,-1.85,;-5.95,2.29,;-4.49,2.77,;9.85,.97,;9.08,-.36,;9.85,-1.7,;11.39,-1.7,;12.16,-3.03,;12.16,-.36,;11.39,.97,;12.16,2.3,;11.39,3.64,;12.16,4.97,;13.7,4.97,;15.04,4.2,;14.47,6.3,;13.7,3.43,;13.7,-.36,;15.04,-1.13,;14.47,.97,;13.7,-1.9,)| Show InChI InChI=1S/C46H40ClN11O12S2/c47-25-11-17-34-31(22-25)43-53-42(35-8-6-20-69-35)55-58(43)46(51-34)52-36(59)9-5-7-26-23-57(56-54-26)19-4-2-1-3-18-50-44(60)24-10-12-27(30(21-24)45(61)62)37-28-13-15-32(48)40(71(63,64)65)38(28)70-39-29(37)14-16-33(49)41(39)72(66,67)68/h6,8,10-17,20-23,48H,1-5,7,9,18-19,49H2,(H,50,60)(H,61,62)(H,51,52,59)(H,63,64,65)(H,66,67,68)/p-2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	87	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM60936 (US9227979, MRS5763) Show SMILES Cn1cc2c(n1)nc(NC(=O)CCCc1cn(CCCCCCNC(=O)c3ccc(c(c3)C([O-])=O)-c3c4ccc(N)c(c4oc4c(c(=[NH2+])ccc34)S([O-])(=O)=O)S([O-])(=O)=O)nn1)n1nc(nc21)-c1ccco1 |(-14.96,-7.91,;-14.19,-6.57,;-12.7,-6.18,;-12.62,-4.64,;-13.96,-3.87,;-15.03,-5.28,;-13.96,-2.33,;-12.62,-1.56,;-12.62,-.02,;-11.29,.75,;-11.29,2.29,;-9.95,-.02,;-8.62,.75,;-7.29,-.02,;-5.95,.75,;-4.49,.28,;-3.58,1.52,;-2.1,1.12,;-1.7,-.36,;-.16,-.36,;.61,.97,;-.16,2.3,;.61,3.64,;2.15,3.64,;2.92,2.3,;2.15,.97,;4.46,2.3,;5.23,3.64,;6.77,3.64,;7.54,2.3,;6.77,.97,;5.23,.97,;7.54,-.36,;6.21,-1.13,;8.88,-1.13,;9.08,2.3,;9.85,3.64,;9.08,4.97,;9.85,6.3,;11.39,6.3,;12.16,7.64,;12.16,4.97,;11.39,3.64,;12.16,2.3,;11.39,.97,;12.16,-.36,;11.39,-1.7,;12.16,-3.03,;9.85,-1.7,;9.08,-.36,;9.85,.97,;13.7,-.36,;15.04,-1.13,;14.47,.97,;13.7,-1.9,;13.7,4.97,;15.04,4.2,;14.47,6.3,;13.7,3.43,;-4.49,2.77,;-5.95,2.29,;-11.29,-2.33,;-9.82,-1.85,;-8.92,-3.1,;-9.82,-4.34,;-11.29,-3.87,;-7.38,-3.1,;-6.47,-4.34,;-5.01,-3.87,;-5.01,-2.33,;-6.47,-1.85,)| Show InChI InChI=1S/C44H41N13O12S2/c1-55-22-29-39(52-55)50-44(57-41(29)49-40(53-57)32-9-7-19-68-32)48-33(58)10-6-8-24-21-56(54-51-24)18-5-3-2-4-17-47-42(59)23-11-12-25(28(20-23)43(60)61)34-26-13-15-30(45)37(70(62,63)64)35(26)69-36-27(34)14-16-31(46)38(36)71(65,66)67/h7,9,11-16,19-22,45H,2-6,8,10,17-18,46H2,1H3,(H,47,59)(H,60,61)(H,62,63,64)(H,65,66,67)(H,48,50,52,58)/p-2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	US Patent	90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM204877 (EA11/MRS5820 | US9227979, 26) Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCOCCOOCCCCCNC(=S)Nc3ccc(c(c3)C([O-])=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)cc1)n1nc(nc21)-c1ccco1 |(-13.81,8.24,;-12.32,8.64,;-11.12,7.67,;-9.83,8.51,;-10.23,10,;-11.77,10.08,;-9.14,11.09,;-7.65,10.69,;-6.56,11.78,;-4.83,11.02,;-4.83,9.48,;-3.82,12.08,;-2.28,12.08,;-2.28,13.62,;-.95,14.39,;.39,13.62,;1.49,13.8,;1.87,15.06,;1,16.09,;3.21,15.83,;4.42,14.72,;5.68,15.41,;6.86,14.5,;8.57,15.56,;10.55,14.77,;12.03,15.83,;14.15,14.81,;15.2,15.65,;16.54,14.88,;17.87,15.65,;19.1,14.85,;20.78,15.65,;22.11,14.88,;23.57,15.8,;24.66,14.71,;24.66,13.17,;25.75,15.8,;26.84,14.71,;28.17,15.48,;29.5,14.71,;29.5,13.17,;28.17,12.4,;26.84,13.17,;28.17,10.86,;29.71,10.86,;29.26,11.94,;30.84,12.4,;30.84,10.86,;29.5,10.09,;29.5,8.55,;30.84,7.78,;30.84,6.24,;32.17,8.55,;32.17,10.09,;33.5,10.86,;33.5,12.4,;34.84,13.17,;34.84,14.71,;35.93,15.8,;33.5,15.48,;32.17,14.71,;32.17,13.17,;.39,12.08,;-.95,11.31,;-7.25,9.2,;-5.88,8.5,;-6.12,6.98,;-7.64,6.74,;-8.34,8.11,;-5.03,5.89,;-5.27,4.37,;-3.9,3.67,;-2.81,4.76,;-3.51,6.13,)| Show InChI InChI=1S/C51H49N11O11S/c1-61-29-39-45(59-61)57-49(62-47(39)56-46(60-62)40-7-5-21-70-40)58-50(68)54-31-10-8-30(9-11-31)25-43(65)52-19-6-20-69-23-24-72-71-22-4-2-3-18-53-51(74)55-32-12-15-35(38(26-32)48(66)67)44-36-16-13-33(63)27-41(36)73-42-28-34(64)14-17-37(42)44/h5,7-17,21,26-29,63H,2-4,6,18-20,22-25H2,1H3,(H,52,65)(H,66,67)(H2,53,55,74)(H2,54,57,58,59,68)/p-1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	91.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM204876 (EA5/MRS5814 | US9227979, 25) Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCOOCCCCNC(=S)Nc3ccc(c(c3)C([O-])=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)cc1)n1nc(nc21)-c1ccco1 |(-13.81,8.24,;-12.32,8.64,;-11.12,7.67,;-9.83,8.51,;-10.23,10,;-11.77,10.08,;-9.14,11.09,;-7.65,10.69,;-6.56,11.78,;-4.83,11.02,;-4.83,9.48,;-3.82,12.08,;-2.28,12.08,;-2.28,13.62,;-.95,14.39,;.39,13.62,;1.49,13.8,;1.87,15.06,;1,16.09,;3.21,15.83,;4.54,14.84,;5.87,15.83,;7.4,14.96,;8.46,15.79,;9.79,15.02,;11.12,15.79,;12.36,15,;13.74,16.01,;15.58,14.84,;16.66,13.75,;16.66,12.21,;17.75,14.84,;18.84,13.75,;20.18,14.52,;21.51,13.75,;21.51,12.21,;20.18,11.44,;18.84,12.21,;20.18,9.9,;21.72,9.9,;21.27,10.99,;22.84,11.44,;22.84,9.9,;21.51,9.13,;21.51,7.59,;22.84,6.82,;22.84,5.28,;24.18,7.59,;24.18,9.13,;25.51,9.9,;25.51,11.44,;26.84,12.21,;26.84,13.75,;27.93,14.84,;25.51,14.52,;24.18,13.75,;24.18,12.21,;.39,12.08,;-.95,11.31,;-7.25,9.2,;-5.88,8.5,;-6.12,6.98,;-7.64,6.74,;-8.34,8.11,;-5.03,5.89,;-5.27,4.37,;-3.9,3.67,;-2.81,4.76,;-3.51,6.13,)| Show InChI InChI=1S/C47H41N11O10S/c1-57-25-35-41(55-57)53-45(58-43(35)52-42(56-58)36-5-4-18-65-36)54-46(64)50-27-8-6-26(7-9-27)21-39(61)48-17-20-67-66-19-3-2-16-49-47(69)51-28-10-13-31(34(22-28)44(62)63)40-32-14-11-29(59)23-37(32)68-38-24-30(60)12-15-33(38)40/h4-15,18,22-25,59H,2-3,16-17,19-21H2,1H3,(H,48,61)(H,62,63)(H2,49,51,69)(H2,50,53,54,55,64)/p-1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	95.7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM204875 (EA8/MRS5817 | US9227979, 24) Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCCCNC(=S)Nc3ccc(c(c3)C([O-])=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)cc1)n1nc(nc21)-c1ccco1 |(-13.81,8.24,;-12.32,8.64,;-11.12,7.67,;-9.83,8.51,;-10.23,10,;-11.77,10.08,;-9.14,11.09,;-7.65,10.69,;-6.56,11.78,;-4.83,11.02,;-4.83,9.48,;-3.82,12.08,;-2.28,12.08,;-2.28,13.62,;-.95,14.39,;.39,13.62,;.54,15.04,;1.87,15.06,;2.69,13.75,;2.84,16.56,;4.39,16.16,;4.94,17.64,;6.91,16.97,;8.07,18.25,;9.48,17.48,;10.86,18.35,;11.95,17.26,;11.95,15.72,;13.04,18.35,;14.13,17.26,;15.46,18.03,;16.8,17.26,;16.8,15.72,;15.46,14.95,;14.13,15.72,;15.46,13.41,;17,13.41,;16.55,14.5,;18.13,14.95,;18.13,13.41,;16.8,12.64,;16.8,11.1,;18.13,10.33,;18.13,8.79,;19.47,11.1,;19.47,12.64,;20.8,13.41,;20.8,14.95,;22.13,15.72,;22.13,17.26,;23.22,18.35,;20.8,18.03,;19.47,17.26,;19.47,15.72,;.39,12.08,;-.95,11.31,;-7.25,9.2,;-5.88,8.5,;-6.12,6.98,;-7.64,6.74,;-8.34,8.11,;-5.03,5.89,;-5.27,4.37,;-3.9,3.67,;-2.81,4.76,;-3.51,6.13,)| Show InChI InChI=1S/C46H39N11O8S/c1-56-24-34-40(54-56)52-44(57-42(34)51-41(55-57)35-6-5-19-64-35)53-45(63)49-26-9-7-25(8-10-26)20-38(60)47-17-3-2-4-18-48-46(66)50-27-11-14-30(33(21-27)43(61)62)39-31-15-12-28(58)22-36(31)65-37-23-29(59)13-16-32(37)39/h5-16,19,21-24,58H,2-4,17-18,20H2,1H3,(H,47,60)(H,61,62)(H2,48,50,66)(H2,49,52,53,54,63)/p-1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	96.7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM204873 (EA14/MRS5823 | US9227979, 22) Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCNC(=S)Nc3ccc(c(c3)C([O-])=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)cc1)n1nc(nc21)-c1ccco1 |(-13.81,8.24,;-12.32,8.64,;-11.12,7.67,;-9.83,8.51,;-10.23,10,;-11.77,10.08,;-9.14,11.09,;-7.65,10.69,;-6.56,11.78,;-4.83,11.02,;-4.83,9.48,;-3.82,12.08,;-2.28,12.08,;-2.28,13.62,;-.95,14.39,;.39,13.62,;1.49,13.8,;1.87,15.06,;1,16.09,;3.21,15.83,;4.54,15.06,;5.87,15.83,;7.21,15.06,;8.3,16.15,;9.39,15.06,;9.39,13.52,;10.48,16.15,;11.56,15.06,;12.9,15.83,;14.23,15.06,;14.23,13.52,;12.9,12.75,;11.56,13.52,;12.9,11.21,;14.44,11.21,;13.99,12.3,;15.57,12.75,;15.57,11.21,;14.23,10.44,;14.23,8.9,;15.57,8.13,;15.57,6.59,;16.9,8.9,;16.9,10.44,;18.23,11.21,;18.23,12.75,;19.57,13.52,;19.57,15.06,;20.66,16.15,;18.23,15.83,;16.9,15.06,;16.9,13.52,;.39,12.08,;-.95,11.31,;-7.25,9.2,;-5.88,8.5,;-6.12,6.98,;-7.64,6.74,;-8.34,8.11,;-5.03,5.89,;-5.27,4.37,;-3.9,3.67,;-2.81,4.76,;-3.51,6.13,)| Show InChI InChI=1S/C44H35N11O8S/c1-54-22-32-38(52-54)50-42(55-40(32)49-39(53-55)33-4-2-17-62-33)51-43(61)47-24-7-5-23(6-8-24)18-36(58)45-15-3-16-46-44(64)48-25-9-12-28(31(19-25)41(59)60)37-29-13-10-26(56)20-34(29)63-35-21-27(57)11-14-30(35)37/h2,4-14,17,19-22,56H,3,15-16,18H2,1H3,(H,45,58)(H,59,60)(H2,46,48,64)(H2,47,50,51,52,61)/p-1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	104	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM204875 (EA8/MRS5817 | US9227979, 24) Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCCCNC(=S)Nc3ccc(c(c3)C([O-])=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)cc1)n1nc(nc21)-c1ccco1 |(-13.81,8.24,;-12.32,8.64,;-11.12,7.67,;-9.83,8.51,;-10.23,10,;-11.77,10.08,;-9.14,11.09,;-7.65,10.69,;-6.56,11.78,;-4.83,11.02,;-4.83,9.48,;-3.82,12.08,;-2.28,12.08,;-2.28,13.62,;-.95,14.39,;.39,13.62,;.54,15.04,;1.87,15.06,;2.69,13.75,;2.84,16.56,;4.39,16.16,;4.94,17.64,;6.91,16.97,;8.07,18.25,;9.48,17.48,;10.86,18.35,;11.95,17.26,;11.95,15.72,;13.04,18.35,;14.13,17.26,;15.46,18.03,;16.8,17.26,;16.8,15.72,;15.46,14.95,;14.13,15.72,;15.46,13.41,;17,13.41,;16.55,14.5,;18.13,14.95,;18.13,13.41,;16.8,12.64,;16.8,11.1,;18.13,10.33,;18.13,8.79,;19.47,11.1,;19.47,12.64,;20.8,13.41,;20.8,14.95,;22.13,15.72,;22.13,17.26,;23.22,18.35,;20.8,18.03,;19.47,17.26,;19.47,15.72,;.39,12.08,;-.95,11.31,;-7.25,9.2,;-5.88,8.5,;-6.12,6.98,;-7.64,6.74,;-8.34,8.11,;-5.03,5.89,;-5.27,4.37,;-3.9,3.67,;-2.81,4.76,;-3.51,6.13,)| Show InChI InChI=1S/C46H39N11O8S/c1-56-24-34-40(54-56)52-44(57-42(34)51-41(55-57)35-6-5-19-64-35)53-45(63)49-26-9-7-25(8-10-26)20-38(60)47-17-3-2-4-18-48-46(66)50-27-11-14-30(33(21-27)43(61)62)39-31-15-12-28(58)22-36(31)65-37-23-29(59)13-16-32(37)39/h5-16,19,21-24,58H,2-4,17-18,20H2,1H3,(H,47,60)(H,61,62)(H2,48,50,66)(H2,49,52,53,54,63)/p-1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	106	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM204873 (EA14/MRS5823 | US9227979, 22) Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCNC(=S)Nc3ccc(c(c3)C([O-])=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)cc1)n1nc(nc21)-c1ccco1 |(-13.81,8.24,;-12.32,8.64,;-11.12,7.67,;-9.83,8.51,;-10.23,10,;-11.77,10.08,;-9.14,11.09,;-7.65,10.69,;-6.56,11.78,;-4.83,11.02,;-4.83,9.48,;-3.82,12.08,;-2.28,12.08,;-2.28,13.62,;-.95,14.39,;.39,13.62,;1.49,13.8,;1.87,15.06,;1,16.09,;3.21,15.83,;4.54,15.06,;5.87,15.83,;7.21,15.06,;8.3,16.15,;9.39,15.06,;9.39,13.52,;10.48,16.15,;11.56,15.06,;12.9,15.83,;14.23,15.06,;14.23,13.52,;12.9,12.75,;11.56,13.52,;12.9,11.21,;14.44,11.21,;13.99,12.3,;15.57,12.75,;15.57,11.21,;14.23,10.44,;14.23,8.9,;15.57,8.13,;15.57,6.59,;16.9,8.9,;16.9,10.44,;18.23,11.21,;18.23,12.75,;19.57,13.52,;19.57,15.06,;20.66,16.15,;18.23,15.83,;16.9,15.06,;16.9,13.52,;.39,12.08,;-.95,11.31,;-7.25,9.2,;-5.88,8.5,;-6.12,6.98,;-7.64,6.74,;-8.34,8.11,;-5.03,5.89,;-5.27,4.37,;-3.9,3.67,;-2.81,4.76,;-3.51,6.13,)| Show InChI InChI=1S/C44H35N11O8S/c1-54-22-32-38(52-54)50-42(55-40(32)49-39(53-55)33-4-2-17-62-33)51-43(61)47-24-7-5-23(6-8-24)18-36(58)45-15-3-16-46-44(64)48-25-9-12-28(31(19-25)41(59)60)37-29-13-10-26(56)20-34(29)63-35-21-27(57)11-14-30(35)37/h2,4-14,17,19-22,56H,3,15-16,18H2,1H3,(H,45,58)(H,59,60)(H2,46,48,64)(H2,47,50,51,52,61)/p-1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM204862 (EA2/MRS5811 | US9227979, 11) Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(O)=O)cc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C20H16N8O4/c1-27-10-13-16(25-27)23-19(28-18(13)22-17(26-28)14-3-2-8-32-14)24-20(31)21-12-6-4-11(5-7-12)9-15(29)30/h2-8,10H,9H2,1H3,(H,29,30)(H2,21,23,24,25,31)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	US Patent	128	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM204878 (EA19(5-pent-4-ynamide)/MRS5811 | US9227979, 36) Show SMILES Cn1cc2c(n1)nc(NC(=O)CCC#C)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C16H13N7O2/c1-3-4-7-12(24)17-16-19-13-10(9-22(2)20-13)15-18-14(21-23(15)16)11-6-5-8-25-11/h1,5-6,8-9H,4,7H2,2H3,(H,17,19,20,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	133	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM204876 (EA5/MRS5814 | US9227979, 25) Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCOOCCCCNC(=S)Nc3ccc(c(c3)C([O-])=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)cc1)n1nc(nc21)-c1ccco1 |(-13.81,8.24,;-12.32,8.64,;-11.12,7.67,;-9.83,8.51,;-10.23,10,;-11.77,10.08,;-9.14,11.09,;-7.65,10.69,;-6.56,11.78,;-4.83,11.02,;-4.83,9.48,;-3.82,12.08,;-2.28,12.08,;-2.28,13.62,;-.95,14.39,;.39,13.62,;1.49,13.8,;1.87,15.06,;1,16.09,;3.21,15.83,;4.54,14.84,;5.87,15.83,;7.4,14.96,;8.46,15.79,;9.79,15.02,;11.12,15.79,;12.36,15,;13.74,16.01,;15.58,14.84,;16.66,13.75,;16.66,12.21,;17.75,14.84,;18.84,13.75,;20.18,14.52,;21.51,13.75,;21.51,12.21,;20.18,11.44,;18.84,12.21,;20.18,9.9,;21.72,9.9,;21.27,10.99,;22.84,11.44,;22.84,9.9,;21.51,9.13,;21.51,7.59,;22.84,6.82,;22.84,5.28,;24.18,7.59,;24.18,9.13,;25.51,9.9,;25.51,11.44,;26.84,12.21,;26.84,13.75,;27.93,14.84,;25.51,14.52,;24.18,13.75,;24.18,12.21,;.39,12.08,;-.95,11.31,;-7.25,9.2,;-5.88,8.5,;-6.12,6.98,;-7.64,6.74,;-8.34,8.11,;-5.03,5.89,;-5.27,4.37,;-3.9,3.67,;-2.81,4.76,;-3.51,6.13,)| Show InChI InChI=1S/C47H41N11O10S/c1-57-25-35-41(55-57)53-45(58-43(35)52-42(56-58)36-5-4-18-65-36)54-46(64)50-27-8-6-26(7-9-27)21-39(61)48-17-20-67-66-19-3-2-16-49-47(69)51-28-10-13-31(34(22-28)44(62)63)40-32-14-11-29(59)23-37(32)68-38-24-30(60)12-15-33(38)40/h4-15,18,22-25,59H,2-3,16-17,19-21H2,1H3,(H,48,61)(H,62,63)(H2,49,51,69)(H2,50,53,54,55,64)/p-1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	137	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM204863 (EA12/MRS5821 | US9227979, 12) Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCC(=O)OC(C)(C)C)cc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C28H31N9O5/c1-28(2,3)42-22(39)8-5-13-29-21(38)15-17-9-11-18(12-10-17)30-27(40)33-26-32-23-19(16-36(4)34-23)25-31-24(35-37(25)26)20-7-6-14-41-20/h6-7,9-12,14,16H,5,8,13,15H2,1-4H3,(H,29,38)(H2,30,32,33,34,40)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM204880 (EA18(5-hept-6-ynamide)/MRS5838 | US9227979, 38) Show SMILES Cn1cc2c(n1)nc(NC(=O)CCCCC#C)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C18H17N7O2/c1-3-4-5-6-9-14(26)19-18-21-15-12(11-24(2)22-15)17-20-16(23-25(17)18)13-8-7-10-27-13/h1,7-8,10-11H,4-6,9H2,2H3,(H,19,21,22,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	151	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM204860 (US9227979, 8) Show SMILES Clc1cccc2nc(NC(=O)CCCC#C)n3nc(nc3c12)-c1ccco1 Show InChI InChI=1S/C19H14ClN5O2/c1-2-3-4-10-15(26)22-19-21-13-8-5-7-12(20)16(13)18-23-17(24-25(18)19)14-9-6-11-27-14/h1,5-9,11H,3-4,10H2,(H,21,22,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM204869 (EA16/MRS5825 | US9227979, 18) Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCC[NH3+])cc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C24H26N10O3/c1-33-14-17-20(31-33)29-23(34-22(17)28-21(32-34)18-5-4-12-37-18)30-24(36)27-16-8-6-15(7-9-16)13-19(35)26-11-3-2-10-25/h4-9,12,14H,2-3,10-11,13,25H2,1H3,(H,26,35)(H2,27,29,30,31,36)/p+1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	172	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM204874 (EA13/MRS5822 | US9227979, 17) Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCC[NH3+])cc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C23H24N10O3/c1-32-13-16-19(30-32)28-22(33-21(16)27-20(31-33)17-4-2-11-36-17)29-23(35)26-15-7-5-14(6-8-15)12-18(34)25-10-3-9-24/h2,4-8,11,13H,3,9-10,12,24H2,1H3,(H,25,34)(H2,26,28,29,30,35)/p+1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	175	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM204879 (MRS5846/5762 5-hex-5-ynamide | US9227979, 37) Show SMILES Cn1cc2c(n1)nc(NC(=O)CCCC#C)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C17H15N7O2/c1-3-4-5-8-13(25)18-17-20-14-11(10-23(2)21-14)16-19-15(22-24(16)17)12-7-6-9-26-12/h1,6-7,9-10H,4-5,8H2,2H3,(H,18,20,21,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	199	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM204870 (EA7/MRS5816 | US9227979, 19) Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCCC[NH3+])cc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C25H28N10O3/c1-34-15-18-21(32-34)30-24(35-23(18)29-22(33-35)19-6-5-13-38-19)31-25(37)28-17-9-7-16(8-10-17)14-20(36)27-12-4-2-3-11-26/h5-10,13,15H,2-4,11-12,14,26H2,1H3,(H,27,36)(H2,28,30,31,32,37)/p+1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	203	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM204877 (EA11/MRS5820 | US9227979, 26) Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCOCCOOCCCCCNC(=S)Nc3ccc(c(c3)C([O-])=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)cc1)n1nc(nc21)-c1ccco1 |(-13.81,8.24,;-12.32,8.64,;-11.12,7.67,;-9.83,8.51,;-10.23,10,;-11.77,10.08,;-9.14,11.09,;-7.65,10.69,;-6.56,11.78,;-4.83,11.02,;-4.83,9.48,;-3.82,12.08,;-2.28,12.08,;-2.28,13.62,;-.95,14.39,;.39,13.62,;1.49,13.8,;1.87,15.06,;1,16.09,;3.21,15.83,;4.42,14.72,;5.68,15.41,;6.86,14.5,;8.57,15.56,;10.55,14.77,;12.03,15.83,;14.15,14.81,;15.2,15.65,;16.54,14.88,;17.87,15.65,;19.1,14.85,;20.78,15.65,;22.11,14.88,;23.57,15.8,;24.66,14.71,;24.66,13.17,;25.75,15.8,;26.84,14.71,;28.17,15.48,;29.5,14.71,;29.5,13.17,;28.17,12.4,;26.84,13.17,;28.17,10.86,;29.71,10.86,;29.26,11.94,;30.84,12.4,;30.84,10.86,;29.5,10.09,;29.5,8.55,;30.84,7.78,;30.84,6.24,;32.17,8.55,;32.17,10.09,;33.5,10.86,;33.5,12.4,;34.84,13.17,;34.84,14.71,;35.93,15.8,;33.5,15.48,;32.17,14.71,;32.17,13.17,;.39,12.08,;-.95,11.31,;-7.25,9.2,;-5.88,8.5,;-6.12,6.98,;-7.64,6.74,;-8.34,8.11,;-5.03,5.89,;-5.27,4.37,;-3.9,3.67,;-2.81,4.76,;-3.51,6.13,)| Show InChI InChI=1S/C51H49N11O11S/c1-61-29-39-45(59-61)57-49(62-47(39)56-46(60-62)40-7-5-21-70-40)58-50(68)54-31-10-8-30(9-11-31)25-43(65)52-19-6-20-69-23-24-72-71-22-4-2-3-18-53-51(74)55-32-12-15-35(38(26-32)48(66)67)44-36-16-13-33(63)27-41(36)73-42-28-34(64)14-17-37(42)44/h5,7-17,21,26-29,63H,2-4,6,18-20,22-25H2,1H3,(H,52,65)(H,66,67)(H2,53,55,74)(H2,54,57,58,59,68)/p-1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	207	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM204871 (EA4/MRS5813 | US9227979, 20) Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCOOCCCC[NH3+])cc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C26H30N10O5/c1-35-16-19-22(33-35)31-25(36-24(19)30-23(34-36)20-5-4-12-39-20)32-26(38)29-18-8-6-17(7-9-18)15-21(37)28-11-14-41-40-13-3-2-10-27/h4-9,12,16H,2-3,10-11,13-15,27H2,1H3,(H,28,37)(H2,29,31,32,33,38)/p+1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	267	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM204864 (EA15/MRS5824 | US9227979, 13) Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCCC(=O)OC(C)(C)C)cc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C29H33N9O5/c1-29(2,3)43-23(40)9-5-6-14-30-22(39)16-18-10-12-19(13-11-18)31-28(41)34-27-33-24-20(17-37(4)35-24)26-32-25(36-38(26)27)21-8-7-15-42-21/h7-8,10-13,15,17H,5-6,9,14,16H2,1-4H3,(H,30,39)(H2,31,33,34,35,41)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	304	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor (Homo sapiens (Human))	BDBM50291670 (CHEMBL4175147) Show SMILES CCCCC1=N\C(=C/c2ccccc2Br)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn(n1)C(c1ccccc1)(c1ccccc1)c1ccccc1 |t:4| Show InChI InChI=1S/C47H39BrN6O/c1-2-3-27-44-49-43(32-36-17-13-16-26-42(36)48)46(55)53(44)33-34-28-30-35(31-29-34)40-24-14-15-25-41(40)45-50-52-54(51-45)47(37-18-7-4-8-19-37,38-20-9-5-10-21-38)39-22-11-6-12-23-39/h4-26,28-32H,2-3,27,33H2,1H3/b43-32-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	317	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bahcesehir University (BAU) Curated by ChEMBL					Assay Description Displacement of [125I-Sar1-Ile8]-Ang2 from human angiotensin 2 receptor type 1 receptor expressed in HEK293 cells after 1 hr by gamma counting analys...				Eur J Med Chem 145: 273-290 (2018) Article DOI: 10.1016/j.ejmech.2017.12.021 BindingDB Entry DOI: 10.7270/Q2639S81
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM204867 (EA9/MRS5818 | US9227979, 16) Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCOCCOOCCCCCNC(=O)OC(C)(C)C)cc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C35H46N10O8/c1-35(2,3)53-34(48)37-15-6-5-7-19-51-52-21-20-49-17-9-16-36-28(46)22-24-11-13-25(14-12-24)38-33(47)41-32-40-29-26(23-44(4)42-29)31-39-30(43-45(31)32)27-10-8-18-50-27/h8,10-14,18,23H,5-7,9,15-17,19-22H2,1-4H3,(H,36,46)(H,37,48)(H2,38,40,41,42,47)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	327	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova US Patent					Assay Description Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...				US Patent US9227979 (2016) BindingDB Entry DOI: 10.7270/Q2JD4VMN
					More data for this Ligand-Target Pair

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