Compile Data Set for Download or QSAR

Found 108 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 9857   

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 (Homo sapiens (Human))	BDBM50382491 (CHEMBL2024114 | US10988455, Example 1(xlii)) Show SMILES Nc1nnc(-c2ccc(O)c(Cl)c2)c(n1)-c1ccccc1 Show InChI InChI=1S/C15H11ClN4O/c16-11-8-10(6-7-12(11)21)14-13(18-15(17)20-19-14)9-4-2-1-3-5-9/h1-8,21H,(H2,17,18,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	US Patent	0.145	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM493753 (US10988455, Example 1(lxxix)) Show SMILES Nc1nnc(-c2ccnc(c2)C2CC2)c(n1)-c1ccccc1 Show InChI InChI=1S/C17H15N5/c18-17-20-15(12-4-2-1-3-5-12)16(21-22-17)13-8-9-19-14(10-13)11-6-7-11/h1-5,8-11H,6-7H2,(H2,18,20,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.447	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM493769 (US10988455, Example 1(clxxx)) Show SMILES Nc1nnc(-c2cc(Cl)nc(c2)C(F)F)c(n1)-c1ccccc1 Show InChI InChI=1S/C15H10ClF2N5/c16-11-7-9(6-10(20-11)14(17)18)13-12(21-15(19)23-22-13)8-4-2-1-3-5-8/h1-7,14H,(H2,19,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50382491 (CHEMBL2024114 | US10988455, Example 1(xlii)) Show SMILES Nc1nnc(-c2ccc(O)c(Cl)c2)c(n1)-c1ccccc1 Show InChI InChI=1S/C15H11ClN4O/c16-11-8-10(6-7-12(11)21)14-13(18-15(17)20-19-14)9-4-2-1-3-5-9/h1-8,21H,(H2,17,18,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB US Patent	1.38	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A1 (Homo sapiens (Human))	BDBM493775 (US10988455, Example 1(ccxi)) Show SMILES CN(C)c1cc(ccn1)-c1nnc(N)nc1-c1ccccc1 Show InChI InChI=1S/C16H16N6/c1-22(2)13-10-12(8-9-18-13)15-14(19-16(17)21-20-15)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,17,19,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.82	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM493770 (US10988455, Example 1(clxxxi)) Show SMILES Nc1nnc(-c2cc(Cl)nc(CF)c2)c(n1)-c1ccccc1 Show InChI InChI=1S/C15H11ClFN5/c16-12-7-10(6-11(8-17)19-12)14-13(20-15(18)22-21-14)9-4-2-1-3-5-9/h1-7H,8H2,(H2,18,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.95	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM493794 (US10988455, Example 5(vii)) Show SMILES CC(=O)Nc1cc(ccc1O)-c1nnc(N)nc1-c1ccccc1 Show InChI InChI=1S/C17H15N5O2/c1-10(23)19-13-9-12(7-8-14(13)24)16-15(20-17(18)22-21-16)11-5-3-2-4-6-11/h2-9,24H,1H3,(H,19,23)(H2,18,20,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.04	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50382497 (CHEMBL2021950 | US10988455, Example 1(xli)) Show SMILES Cc1cc(cc(C)c1O)-c1nnc(N)nc1-c1ccccc1 Show InChI InChI=1S/C17H16N4O/c1-10-8-13(9-11(2)16(10)22)15-14(19-17(18)21-20-15)12-6-4-3-5-7-12/h3-9,22H,1-2H3,(H2,18,19,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	2.09	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM493776 (US10988455, Example 1(ccxii)) Show SMILES Cc1cc(cc(Br)n1)-c1nnc(N)nc1-c1ccccc1 Show InChI InChI=1S/C15H12BrN5/c1-9-7-11(8-12(16)18-9)14-13(19-15(17)21-20-14)10-5-3-2-4-6-10/h2-8H,1H3,(H2,17,19,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM493747 (US10988455, Example 1(li)) Show SMILES Cc1cc(Cl)cc(c1)-c1nnc(N)nc1-c1ccccc1 Show InChI InChI=1S/C16H13ClN4/c1-10-7-12(9-13(17)8-10)15-14(19-16(18)21-20-15)11-5-3-2-4-6-11/h2-9H,1H3,(H2,18,19,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM493768 (US10988455, Example 1(clxxix)) Show SMILES Cc1cc(cc(n1)C(F)F)-c1nnc(N)nc1-c1ccccc1 Show InChI InChI=1S/C16H13F2N5/c1-9-7-11(8-12(20-9)15(17)18)14-13(21-16(19)23-22-14)10-5-3-2-4-6-10/h2-8,15H,1H3,(H2,19,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50382498 (CHEMBL2024119 | US10988455, Example 1(ccix)) Show SMILES Cc1cc(cc(n1)C(F)(F)F)-c1nnc(N)nc1-c1ccccc1 Show InChI InChI=1S/C16H12F3N5/c1-9-7-11(8-12(21-9)16(17,18)19)14-13(22-15(20)24-23-14)10-5-3-2-4-6-10/h2-8H,1H3,(H2,20,22,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	2.57	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM493745 (US10988455, Example 1(xliii)) Show SMILES Nc1nnc(-c2ccnc(Cl)c2)c(n1)-c1ccccc1 Show InChI InChI=1S/C14H10ClN5/c15-11-8-10(6-7-17-11)13-12(18-14(16)20-19-13)9-4-2-1-3-5-9/h1-8H,(H2,16,18,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.88	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM493798 (US10988455, Example 5(x)) Show SMILES Cc1cc(cc(n1)N1CCC1)-c1nnc(N)nc1-c1ccccc1 Show InChI InChI=1S/C18H18N6/c1-12-10-14(11-15(20-12)24-8-5-9-24)17-16(21-18(19)23-22-17)13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3,(H2,19,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3.02	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM493750 (US10988455, Example 1(lxxii)) Show SMILES Nc1nnc(-c2ccc3ccccc3c2)c(n1)-c1ccccc1 Show InChI InChI=1S/C19H14N4/c20-19-21-17(14-7-2-1-3-8-14)18(22-23-19)16-11-10-13-6-4-5-9-15(13)12-16/h1-12H,(H2,20,21,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3.02	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM493791 (US10988455, Example 3(xxiv)) Show SMILES Cn1nc(cc1Oc1nnc(N)nc1-c1ccccc1)C(F)(F)F Show InChI InChI=1S/C14H11F3N6O/c1-23-10(7-9(22-23)14(15,16)17)24-12-11(19-13(18)21-20-12)8-5-3-2-4-6-8/h2-7H,1H3,(H2,18,19,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3.47	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM493737 (US10988455, Example 1(xv)) Show SMILES Nc1nnc(-c2ccc(F)c(Cl)c2)c(n1)-c1ccccc1 Show InChI InChI=1S/C15H10ClFN4/c16-11-8-10(6-7-12(11)17)14-13(19-15(18)21-20-14)9-4-2-1-3-5-9/h1-8H,(H2,18,19,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3.55	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50382489 (CHEMBL2024112 | US10988455, Example 1(xiii)) Show SMILES Nc1nnc(-c2cc(Cl)cc(Cl)c2)c(n1)-c1ccccc1 Show InChI InChI=1S/C15H10Cl2N4/c16-11-6-10(7-12(17)8-11)14-13(19-15(18)21-20-14)9-4-2-1-3-5-9/h1-8H,(H2,18,19,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	3.98	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM493765 (US10988455, Example 1(clxix)) Show SMILES Nc1nnc(-c2cc(Cl)nc(c2)C(F)(F)F)c(n1)-c1ccc(F)cc1 Show InChI InChI=1S/C15H8ClF4N5/c16-11-6-8(5-10(22-11)15(18,19)20)13-12(23-14(21)25-24-13)7-1-3-9(17)4-2-7/h1-6H,(H2,21,23,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3.98	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50382496 (CHEMBL2024120 | US10988455, Example 1(cxciii)) Show SMILES Cc1cc(cc(n1)C(F)(F)F)-c1nnc(N)nc1-c1ccc(F)cc1 Show InChI InChI=1S/C16H11F4N5/c1-8-6-10(7-12(22-8)16(18,19)20)14-13(23-15(21)25-24-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,21,23,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	4.57	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM493771 (US10988455, Example 1(cxci)) Show SMILES Cc1cc(cc(n1)C(F)(F)F)-c1nnc(N)nc1-c1ccccc1F Show InChI InChI=1S/C16H11F4N5/c1-8-6-9(7-12(22-8)16(18,19)20)13-14(23-15(21)25-24-13)10-4-2-3-5-11(10)17/h2-7H,1H3,(H2,21,23,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	5.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM493749 (US10988455, Example 1(lvi)) Show SMILES Cc1cc(cc(Cl)n1)-c1nnc(N)nc1-c1ccccc1 Show InChI InChI=1S/C15H12ClN5/c1-9-7-11(8-12(16)18-9)14-13(19-15(17)21-20-14)10-5-3-2-4-6-10/h2-8H,1H3,(H2,17,19,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	6.03	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM493742 (US10988455, Example 1(xxxv)) Show SMILES Nc1nnc(-c2ccc3occc3c2)c(n1)-c1ccccc1 Show InChI InChI=1S/C17H12N4O/c18-17-19-15(11-4-2-1-3-5-11)16(20-21-17)13-6-7-14-12(10-13)8-9-22-14/h1-10H,(H2,18,19,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	6.31	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50382492 (CHEMBL2024115 | US10988455, Example 5(viii)) Show SMILES Cc1cc(cc(C)n1)-c1nnc(N)nc1-c1ccccc1 Show InChI InChI=1S/C16H15N5/c1-10-8-13(9-11(2)18-10)15-14(19-16(17)21-20-15)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,17,19,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB US Patent	7.76	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM493756 (US10988455, Example 1(xc)) Show SMILES Cc1cc(cc(Cl)n1)-c1nnc(N)nc1-c1cccc(F)c1 Show InChI InChI=1S/C15H11ClFN5/c1-8-5-10(7-12(16)19-8)14-13(20-15(18)22-21-14)9-3-2-4-11(17)6-9/h2-7H,1H3,(H2,18,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	8.51	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM493789 (US10988455, Example 3(xxi)) Show SMILES Cc1ncccc1Oc1nnc(N)nc1-c1ccccc1 Show InChI InChI=1S/C15H13N5O/c1-10-12(8-5-9-17-10)21-14-13(18-15(16)20-19-14)11-6-3-2-4-7-11/h2-9H,1H3,(H2,16,18,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	8.51	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50382496 (CHEMBL2024120 | US10988455, Example 1(cxciii)) Show SMILES Cc1cc(cc(n1)C(F)(F)F)-c1nnc(N)nc1-c1ccc(F)cc1 Show InChI InChI=1S/C16H11F4N5/c1-8-6-10(7-12(22-8)16(18,19)20)14-13(23-15(21)25-24-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,21,23,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	8.51	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM493798 (US10988455, Example 5(x)) Show SMILES Cc1cc(cc(n1)N1CCC1)-c1nnc(N)nc1-c1ccccc1 Show InChI InChI=1S/C18H18N6/c1-12-10-14(11-15(20-12)24-8-5-9-24)17-16(21-18(19)23-22-17)13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3,(H2,19,21,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	8.91	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM493740 (US10988455, Example 1(xxiv)) Show SMILES COc1cc(OC)cc(c1)-c1nnc(N)nc1-c1ccccc1 Show InChI InChI=1S/C17H16N4O2/c1-22-13-8-12(9-14(10-13)23-2)16-15(19-17(18)21-20-16)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,18,19,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	9.33	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM493767 (US10988455, Example 1(clxxvi)) Show SMILES Cc1cc(cc(Cl)n1)-c1nnc(N)nc1-c1ccccc1F Show InChI InChI=1S/C15H11ClFN5/c1-8-6-9(7-12(16)19-8)13-14(20-15(18)22-21-13)10-4-2-3-5-11(10)17/h2-7H,1H3,(H2,18,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	9.33	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50382495 (CHEMBL2024118 | US10988455, Example 1(clviii)) Show SMILES Cc1cc(cc(C)n1)-c1nnc(N)nc1-c1cccc(F)c1 Show InChI InChI=1S/C16H14FN5/c1-9-6-12(7-10(2)19-9)15-14(20-16(18)22-21-15)11-4-3-5-13(17)8-11/h3-8H,1-2H3,(H2,18,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	10.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50382492 (CHEMBL2024115 | US10988455, Example 5(viii)) Show SMILES Cc1cc(cc(C)n1)-c1nnc(N)nc1-c1ccccc1 Show InChI InChI=1S/C16H15N5/c1-10-8-13(9-11(2)18-10)15-14(19-16(17)21-20-15)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,17,19,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB US Patent	12.3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM493793 (US10988455, Example 4(ii)) Show SMILES Nc1nnc(-c2cc(Cl)cc(OS(=O)(=O)C(F)(F)F)c2)c(n1)-c1ccccc1 Show InChI InChI=1S/C16H10ClF3N4O3S/c17-11-6-10(7-12(8-11)27-28(25,26)16(18,19)20)14-13(22-15(21)24-23-14)9-4-2-1-3-5-9/h1-8H,(H2,21,22,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	12.9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM493757 (US10988455, Example 1(xcv)) Show SMILES Cc1cc(cc(Cl)n1)-c1nnc(N)nc1-c1ccc(F)cc1 Show InChI InChI=1S/C15H11ClFN5/c1-8-6-10(7-12(16)19-8)14-13(20-15(18)22-21-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,18,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB US Patent	13.8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50382497 (CHEMBL2021950 | US10988455, Example 1(xli)) Show SMILES Cc1cc(cc(C)c1O)-c1nnc(N)nc1-c1ccccc1 Show InChI InChI=1S/C17H16N4O/c1-10-8-13(9-11(2)16(10)22)15-14(19-17(18)21-20-15)12-6-4-3-5-7-12/h3-9,22H,1-2H3,(H2,18,19,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	14.8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM493735 (US10988455, Example 1(ix)) Show SMILES Nc1nnc(-c2cccc(c2)C(F)(F)F)c(n1)-c1ccccc1 Show InChI InChI=1S/C16H11F3N4/c17-16(18,19)12-8-4-7-11(9-12)14-13(21-15(20)23-22-14)10-5-2-1-3-6-10/h1-9H,(H2,20,21,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	15.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM493764 (US10988455, Example 1(clix)) Show SMILES Cc1cc(cc(C)n1)-c1nnc(N)nc1-c1ccc(Cl)cc1 Show InChI InChI=1S/C16H14ClN5/c1-9-7-12(8-10(2)19-9)15-14(20-16(18)22-21-15)11-3-5-13(17)6-4-11/h3-8H,1-2H3,(H2,18,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	15.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50011296 (CHEMBL3260728 | US10988455, Example 2(iv)) Show SMILES CC1CN(CC(C)O1)c1nnc(N)nc1-c1ccccc1 Show InChI InChI=1S/C15H19N5O/c1-10-8-20(9-11(2)21-10)14-13(17-15(16)19-18-14)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H2,16,17,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	US Patent	16.2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM493797 (US10988455, Example 5(ix)) Show SMILES Cc1cn(cc(C)c1=O)-c1nnc(N)nc1-c1ccccc1 Show InChI InChI=1S/C16H15N5O/c1-10-8-21(9-11(2)14(10)22)15-13(18-16(17)20-19-15)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,17,18,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM493769 (US10988455, Example 1(clxxx)) Show SMILES Nc1nnc(-c2cc(Cl)nc(c2)C(F)F)c(n1)-c1ccccc1 Show InChI InChI=1S/C15H10ClF2N5/c16-11-7-9(6-10(20-11)14(17)18)13-12(21-15(19)23-22-13)8-4-2-1-3-5-8/h1-7,14H,(H2,19,21,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	17.4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM493799 (US10988455, Example 5(xi)) Show SMILES Cc1cc(cc(n1)N1CCC1)-c1nnc(N)nc1-c1ccc(F)cc1 Show InChI InChI=1S/C18H17FN6/c1-11-9-13(10-15(21-11)25-7-2-8-25)17-16(22-18(20)24-23-17)12-3-5-14(19)6-4-12/h3-6,9-10H,2,7-8H2,1H3,(H2,20,22,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	17.4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM493745 (US10988455, Example 1(xliii)) Show SMILES Nc1nnc(-c2ccnc(Cl)c2)c(n1)-c1ccccc1 Show InChI InChI=1S/C14H10ClN5/c15-11-8-10(6-7-17-11)13-12(18-14(16)20-19-13)9-4-2-1-3-5-9/h1-8H,(H2,16,18,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	18.2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM493775 (US10988455, Example 1(ccxi)) Show SMILES CN(C)c1cc(ccn1)-c1nnc(N)nc1-c1ccccc1 Show InChI InChI=1S/C16H16N6/c1-22(2)13-10-12(8-9-18-13)15-14(19-16(17)21-20-15)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,17,19,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	19.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM493735 (US10988455, Example 1(ix)) Show SMILES Nc1nnc(-c2cccc(c2)C(F)(F)F)c(n1)-c1ccccc1 Show InChI InChI=1S/C16H11F3N4/c17-16(18,19)12-8-4-7-11(9-12)14-13(21-15(20)23-22-14)10-5-2-1-3-6-10/h1-9H,(H2,20,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM493776 (US10988455, Example 1(ccxii)) Show SMILES Cc1cc(cc(Br)n1)-c1nnc(N)nc1-c1ccccc1 Show InChI InChI=1S/C15H12BrN5/c1-9-7-11(8-12(16)18-9)14-13(19-15(17)21-20-14)10-5-3-2-4-6-10/h2-8H,1H3,(H2,17,19,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	20.9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM493797 (US10988455, Example 5(ix)) Show SMILES Cc1cn(cc(C)c1=O)-c1nnc(N)nc1-c1ccccc1 Show InChI InChI=1S/C16H15N5O/c1-10-8-21(9-11(2)14(10)22)15-13(18-16(17)20-19-15)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,17,18,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM493760 (US10988455, Example 1(cxxxiv)) Show SMILES Nc1nnc(-c2cnn(Cc3ccccc3)c2)c(n1)-c1ccccc1 Show InChI InChI=1S/C19H16N6/c20-19-22-17(15-9-5-2-6-10-15)18(23-24-19)16-11-21-25(13-16)12-14-7-3-1-4-8-14/h1-11,13H,12H2,(H2,20,22,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50382498 (CHEMBL2024119 | US10988455, Example 1(ccix)) Show SMILES Cc1cc(cc(n1)C(F)(F)F)-c1nnc(N)nc1-c1ccccc1 Show InChI InChI=1S/C16H12F3N5/c1-9-7-11(8-12(21-9)16(17,18)19)14-13(22-15(20)24-23-14)10-5-3-2-4-6-10/h2-8H,1H3,(H2,20,22,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	25.1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50382494 (CHEMBL2024117 | US10988455, Example 1(cliv)) Show SMILES Cc1cc(cc(C)n1)-c1nnc(N)nc1-c1cc(F)cc(F)c1 Show InChI InChI=1S/C16H13F2N5/c1-8-3-10(4-9(2)20-8)15-14(21-16(19)23-22-15)11-5-12(17)7-13(18)6-11/h3-7H,1-2H3,(H2,19,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	27.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM493768 (US10988455, Example 1(clxxix)) Show SMILES Cc1cc(cc(n1)C(F)F)-c1nnc(N)nc1-c1ccccc1 Show InChI InChI=1S/C16H13F2N5/c1-9-7-11(8-12(20-9)15(17)18)14-13(21-16(19)23-22-14)10-5-3-2-4-6-10/h2-8,15H,1H3,(H2,19,21,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	30.2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair

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