Compile Data Set for Download or QSAR

Found 111 hits Enz. Inhib. hit(s) with all data for entry = 1021   

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))	BDBM50139773 (CHEMBL3765379 | US10138212, Example 101) Show SMILES Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(OC(F)(F)F)c2n1 Show InChI InChI=1S/C20H14F3N5O2/c21-20(22,23)30-14-8-2-7-13-16(14)27-19(24)28-17(13)18(29)26-10-12-5-1-4-11-6-3-9-25-15(11)12/h1-9H,10H2,(H,26,29)(H2,24,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303248 (2-amino-N-[(1-ethyl-2- oxo-3-pyridyl)methyl]-8- me...) Show SMILES CCn1cccc(CNC(=O)c2nc(N)nc3c(OC)cccc23)c1=O |$;;;;;;;;HN;;;;;;;;;;;;;;;;;$| Show InChI InChI=1S/C18H19N5O3/c1-3-23-9-5-6-11(17(23)25)10-20-16(24)15-12-7-4-8-13(26-2)14(12)21-18(19)22-15/h4-9H,3,10H2,1-2H3,(H,20,24)(H2,19,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50201019 (CHEMBL3973920 | US10138212, Example 44) Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(COc2ccccc2F)n1 Show InChI InChI=1S/C23H20FN5O3/c1-31-19-11-5-8-16-20(19)28-23(25)29-21(16)22(30)26-12-14-6-4-7-15(27-14)13-32-18-10-3-2-9-17(18)24/h2-11H,12-13H2,1H3,(H,26,30)(H2,25,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50201006 (CHEMBL3923709 | US10138212, Example 5) Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(n1)C(C)C Show InChI InChI=1S/C19H21N5O2/c1-11(2)14-8-4-6-12(22-14)10-21-18(25)17-13-7-5-9-15(26-3)16(13)23-19(20)24-17/h4-9,11H,10H2,1-3H3,(H,21,25)(H2,20,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50139771 (CHEMBL3765580 | US10138212, Example 12) Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc2cccnc12 Show InChI InChI=1S/C20H17N5O2/c1-27-15-9-3-8-14-17(15)24-20(21)25-18(14)19(26)23-11-13-6-2-5-12-7-4-10-22-16(12)13/h2-10H,11H2,1H3,(H,23,26)(H2,21,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50200981 (CHEMBL3960148 | US10138212, Example 6) Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(n1)C1CCC1 Show InChI InChI=1S/C20H21N5O2/c1-27-16-10-4-8-14-17(16)24-20(21)25-18(14)19(26)22-11-13-7-3-9-15(23-13)12-5-2-6-12/h3-4,7-10,12H,2,5-6,11H2,1H3,(H,22,26)(H2,21,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303246 (2-amino-N-[(3,6- dimethyl-2- pyridyl)methyl]-8- me...) Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1nc(C)ccc1C |$;;;;;;;;;;;;;;;HN;;;;;;;;;$| Show InChI InChI=1S/C18H19N5O2/c1-10-7-8-11(2)21-13(10)9-20-17(24)16-12-5-4-6-14(25-3)15(12)22-18(19)23-16/h4-8H,9H2,1-3H3,(H,20,24)(H2,19,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303280 (2-amino-N-[[6-[(4- fluorophenoxy)methyl]- 2-pyridy...) Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(COc2ccc(F)cc2)n1 |$;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;;;;$| Show InChI InChI=1S/C23H20FN5O3/c1-31-19-7-3-6-18-20(19)28-23(25)29-21(18)22(30)26-12-15-4-2-5-16(27-15)13-32-17-10-8-14(24)9-11-17/h2-11H,12-13H2,1H3,(H,26,30)(H2,25,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303251 (2-amino-N-(8- isoquinolylmethyl)-8- methoxy-quinaz...) Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc2ccncc12 |$;;;;;;;;;;;;;;;HN;;;;;;;;;;;$| Show InChI InChI=1S/C20H17N5O2/c1-27-16-7-3-6-14-17(16)24-20(21)25-18(14)19(26)23-10-13-5-2-4-12-8-9-22-11-15(12)13/h2-9,11H,10H2,1H3,(H,23,26)(H2,21,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303181 (2-amino-N-[(6- cyclopropyl-2- pyridyl)methyl]-8- m...) Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(n1)C1CC1 |$;;;;;;;;;;;;;;;HN;;;;;;;;;;$| Show InChI InChI=1S/C19H19N5O2/c1-26-15-7-3-5-13-16(15)23-19(20)24-17(13)18(25)21-10-12-4-2-6-14(22-12)11-8-9-11/h2-7,11H,8-10H2,1H3,(H,21,25)(H2,20,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50200989 (CHEMBL3906827 | US10138212, Example 18) Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(n1)C(F)(F)F Show InChI InChI=1S/C17H14F3N5O2/c1-27-11-6-3-5-10-13(11)24-16(21)25-14(10)15(26)22-8-9-4-2-7-12(23-9)17(18,19)20/h2-7H,8H2,1H3,(H,22,26)(H2,21,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	US Patent	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303252 (2-amino-8-methoxy-N- (m- tolylmethyl)quinazoline- ...) Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(C)c1 |$;;;;;;;;;;;;;;;HN;;;;;;;;$| Show InChI InChI=1S/C18H18N4O2/c1-11-5-3-6-12(9-11)10-20-17(23)16-13-7-4-8-14(24-2)15(13)21-18(19)22-16/h3-9H,10H2,1-2H3,(H,20,23)(H2,19,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50200984 (CHEMBL3932655 | US10138212, Example 9) Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(n1)C(C)(C)O Show InChI InChI=1S/C19H21N5O3/c1-19(2,26)14-9-4-6-11(22-14)10-21-17(25)16-12-7-5-8-13(27-3)15(12)23-18(20)24-16/h4-9,26H,10H2,1-3H3,(H,21,25)(H2,20,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50201017 (CHEMBL3941632 | US10138212, Example 15) Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(C)n1 Show InChI InChI=1S/C17H17N5O2/c1-10-5-3-6-11(20-10)9-19-16(23)15-12-7-4-8-13(24-2)14(12)21-17(18)22-15/h3-8H,9H2,1-2H3,(H,19,23)(H2,18,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303145 (2-amino-8-methoxy-N- [[6-(2,2,2-trifluoro-1- hydro...) Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(n1)C(C)(O)C(F)(F)F |$;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;;$| Show InChI InChI=1S/C19H18F3N5O3/c1-18(29,19(20,21)22)13-8-3-5-10(25-13)9-24-16(28)15-11-6-4-7-12(30-2)14(11)26-17(23)27-15/h3-8,29H,9H2,1-2H3,(H,24,28)(H2,23,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303313 (2-amino-8-fluoro-N-[(3- fluoro-6-methyl-2- pyridyl...) Show SMILES Cc1ccc(F)c(CNC(=O)c2nc(N)nc3c(F)cccc23)n1 |$;;;;;;;;HN;;;;;;;;;;;;;;;$| Show InChI InChI=1S/C16H13F2N5O/c1-8-5-6-10(17)12(21-8)7-20-15(24)14-9-3-2-4-11(18)13(9)22-16(19)23-14/h2-6H,7H2,1H3,(H,20,24)(H2,19,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303298 (2-amino-8-fluoro-N-[(2- pyrazol-1- ylphenyl)methyl...) Show SMILES Nc1nc(C(=O)NCc2ccccc2-n2cccn2)c2cccc(F)c2n1 |$;;;;;;HN;;;;;;;;;;;;;;;;;;;;$| Show InChI InChI=1S/C19H15FN6O/c20-14-7-3-6-13-16(14)24-19(21)25-17(13)18(27)22-11-12-5-1-2-8-15(12)26-10-4-9-23-26/h1-10H,11H2,(H,22,27)(H2,21,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303284 (2-amino-N-[[6- (cyclopentylmethoxy- methyl)-2-pyri...) Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(COCC2CCCC2)n1 |$;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;;;$| Show InChI InChI=1S/C23H27N5O3/c1-30-19-11-5-10-18-20(19)27-23(24)28-21(18)22(29)25-12-16-8-4-9-17(26-16)14-31-13-15-6-2-3-7-15/h4-5,8-11,15H,2-3,6-7,12-14H2,1H3,(H,25,29)(H2,24,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50200986 (CHEMBL3902955 | US10138212, Example 48) Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(COC2CCCC2)n1 Show InChI InChI=1S/C22H25N5O3/c1-29-18-11-5-10-17-19(18)26-22(23)27-20(17)21(28)24-12-14-6-4-7-15(25-14)13-30-16-8-2-3-9-16/h4-7,10-11,16H,2-3,8-9,12-13H2,1H3,(H,24,28)(H2,23,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303255 (2-amino-N-[(3-fluoro-6- methyl-2- pyridyl)methyl]-...) Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1nc(C)ccc1F |$;;;;;;;;;;;;;;;HN;;;;;;;;;$| Show InChI InChI=1S/C17H16FN5O2/c1-9-6-7-11(18)12(21-9)8-20-16(24)15-10-4-3-5-13(25-2)14(10)22-17(19)23-15/h3-7H,8H2,1-2H3,(H,20,24)(H2,19,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303319 (2-amino-8-fluoro-N-[(2- isopropylthiazol-4- yl)met...) Show SMILES CC(C)c1nc(CNC(=O)c2nc(N)nc3c(F)cccc23)cs1 |$;;;;;;;HN;;;;;;;;;;;;;;;;$| Show InChI InChI=1S/C16H16FN5OS/c1-8(2)15-20-9(7-24-15)6-19-14(23)13-10-4-3-5-11(17)12(10)21-16(18)22-13/h3-5,7-8H,6H2,1-2H3,(H,19,23)(H2,18,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50201020 (CHEMBL3951425 | US10138212, Example 2) Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1nc(ccc1C)C(C)(C)O Show InChI InChI=1S/C20H23N5O3/c1-11-8-9-15(20(2,3)27)23-13(11)10-22-18(26)17-12-6-5-7-14(28-4)16(12)24-19(21)25-17/h5-9,27H,10H2,1-4H3,(H,22,26)(H2,21,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303150 (2-amino-N-[[6-(1- hydroxycyclobutyl)-2- pyridyl]me...) Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(n1)C1(O)CCC1 |$;;;;;;;;;;;;;;;HN;;;;;;;;;;;;$| Show InChI InChI=1S/C20H21N5O3/c1-28-14-7-3-6-13-16(14)24-19(21)25-17(13)18(26)22-11-12-5-2-8-15(23-12)20(27)9-4-10-20/h2-3,5-8,27H,4,9-11H2,1H3,(H,22,26)(H2,21,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50139765 (CHEMBL3763830 | US10138212, Example 96) Show SMILES Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(Br)c2n1 Show InChI InChI=1S/C19H14BrN5O/c20-14-8-2-7-13-16(14)24-19(21)25-17(13)18(26)23-10-12-5-1-4-11-6-3-9-22-15(11)12/h1-9H,10H2,(H,23,26)(H2,21,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303314 (2-amino-8-fluoro-N-[(6- methoxy-3-methyl-2- pyridy...) Show SMILES COc1ccc(C)c(CNC(=O)c2nc(N)nc3c(F)cccc23)n1 |$;;;;;;;;;HN;;;;;;;;;;;;;;;$| Show InChI InChI=1S/C17H16FN5O2/c1-9-6-7-13(25-2)21-12(9)8-20-16(24)15-10-4-3-5-11(18)14(10)22-17(19)23-15/h3-7H,8H2,1-2H3,(H,20,24)(H2,19,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303299 (2-amino-8-fluoro-N-[[6- (2-pyridyl)-2- pyridyl]met...) Show SMILES Nc1nc(C(=O)NCc2cccc(n2)-c2ccccn2)c2cccc(F)c2n1 |$;;;;;;HN;;;;;;;;;;;;;;;;;;;;;$| Show InChI InChI=1S/C20H15FN6O/c21-14-7-4-6-13-17(14)26-20(22)27-18(13)19(28)24-11-12-5-3-9-16(25-12)15-8-1-2-10-23-15/h1-10H,11H2,(H,24,28)(H2,22,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50200988 (CHEMBL3977457 | US10138212, Example 21) Show SMILES COc1cccc(CNC(=O)c2nc(N)nc3c(OC)cccc23)n1 Show InChI InChI=1S/C17H17N5O3/c1-24-12-7-4-6-11-14(12)21-17(18)22-15(11)16(23)19-9-10-5-3-8-13(20-10)25-2/h3-8H,9H2,1-2H3,(H,19,23)(H2,18,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303259 (2-amino-8-methoxy-N- [(3-methyl-2- pyridyl)methyl]...) Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1ncccc1C |$;;;;;;;;;;;;;;;HN;;;;;;;;$| Show InChI InChI=1S/C17H17N5O2/c1-10-5-4-8-19-12(10)9-20-16(23)15-11-6-3-7-13(24-2)14(11)21-17(18)22-15/h3-8H,9H2,1-2H3,(H,20,23)(H2,18,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303297 (2-amino-8-methoxy-N- [(1-methyl-2-oxo-3- pyridyl)m...) Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccn(C)c1=O |$;;;;;;;;;;;;;;;HN;;;;;;;;;$| Show InChI InChI=1S/C17H17N5O3/c1-22-8-4-5-10(16(22)24)9-19-15(23)14-11-6-3-7-12(25-2)13(11)20-17(18)21-14/h3-8H,9H2,1-2H3,(H,19,23)(H2,18,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303301 (2-amino-8-fluoro-N-[(2- pyrimidin-2- ylphenyl)meth...) Show SMILES Nc1nc(C(=O)NCc2ccccc2-c2ncccn2)c2cccc(F)c2n1 |$;;;;;;HN;;;;;;;;;;;;;;;;;;;;;$| Show InChI InChI=1S/C20H15FN6O/c21-15-8-3-7-14-16(15)26-20(22)27-17(14)19(28)25-11-12-5-1-2-6-13(12)18-23-9-4-10-24-18/h1-10H,11H2,(H,25,28)(H2,22,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303302 (2-amino-8-fluoro-N-[[6- (3-isopropylphenyl)-2- pyr...) Show SMILES CC(C)c1cccc(c1)-c1cccc(CNC(=O)c2nc(N)nc3c(F)cccc23)n1 |$;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;;;$| Show InChI InChI=1S/C24H22FN5O/c1-14(2)15-6-3-7-16(12-15)20-11-4-8-17(28-20)13-27-23(31)22-18-9-5-10-19(25)21(18)29-24(26)30-22/h3-12,14H,13H2,1-2H3,(H,27,31)(H2,26,29,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303315 (2-amino-8-fluoro-N-[(6- isoppropoxy-2- pyridyl)met...) Show SMILES CC(C)Oc1cccc(CNC(=O)c2nc(N)nc3c(F)cccc23)n1 |$;;;;;;;;;;HN;;;;;;;;;;;;;;;$| Show InChI InChI=1S/C18H18FN5O2/c1-10(2)26-14-8-3-5-11(22-14)9-21-17(25)16-12-6-4-7-13(19)15(12)23-18(20)24-16/h3-8,10H,9H2,1-2H3,(H,21,25)(H2,20,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303287 (2-amino-8-methoxy-N- [[6-[[(3S)- tetrahydrofuran-3...) Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(CO[C@H]2CCOC2)n1 |r,$;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;;$| Show InChI InChI=1S/C21H23N5O4/c1-28-17-7-3-6-16-18(17)25-21(22)26-19(16)20(27)23-10-13-4-2-5-14(24-13)11-30-15-8-9-29-12-15/h2-7,15H,8-12H2,1H3,(H,23,27)(H2,22,25,26)/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303340 (2-amino-N-[[6-[(3,4-difluorophenyl)methyl]-2-pyrid...) Show SMILES Nc1nc(C(=O)NCc2cccc(Cc3ccc(F)c(F)c3)n2)c2cccc(F)c2n1 |$;;;;;;HN;;;;;;;;;;;;;;;;;;;;;;;;$| Show InChI InChI=1S/C22H16F3N5O/c23-16-8-7-12(10-18(16)25)9-13-3-1-4-14(28-13)11-27-21(31)20-15-5-2-6-17(24)19(15)29-22(26)30-20/h1-8,10H,9,11H2,(H,27,31)(H2,26,29,30)	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
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303235 (2-amino-8-methoxy-N- [[6-(2-pyridyl)-2- pyridyl]me...) Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(n1)-c1ccccn1 |$;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;$| Show InChI InChI=1S/C21H18N6O2/c1-29-17-10-5-7-14-18(17)26-21(22)27-19(14)20(28)24-12-13-6-4-9-16(25-13)15-8-2-3-11-23-15/h2-11H,12H2,1H3,(H,24,28)(H2,22,26,27)	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
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303285 (2-amino-N-[[6- (cyclopropylmethoxy- methyl)-2-pyri...) Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(COCC2CC2)n1 |$;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;$| Show InChI InChI=1S/C21H23N5O3/c1-28-17-7-3-6-16-18(17)25-21(22)26-19(16)20(27)23-10-14-4-2-5-15(24-14)12-29-11-13-8-9-13/h2-7,13H,8-12H2,1H3,(H,23,27)(H2,22,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303349 (2-amino-8-fluoro-N- [[6-[(2- fluorophenyl)methyl]-...) Show SMILES Nc1nc(C(=O)NCc2cccc(Cc3ccccc3F)n2)c2cccc(F)c2n1 |$;;;;;;HN;;;;;;;;;;;;;;;;;;;;;;;$| Show InChI InChI=1S/C22H17F2N5O/c23-17-9-2-1-5-13(17)11-14-6-3-7-15(27-14)12-26-21(30)20-16-8-4-10-18(24)19(16)28-22(25)29-20/h1-10H,11-12H2,(H,26,30)(H2,25,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303260 (2-amino-N-[(3-fluoro-2- pyridyl)methyl]-8- methoxy...) Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1ncccc1F |$;;;;;;;;;;;;;;;HN;;;;;;;;$| Show InChI InChI=1S/C16H14FN5O2/c1-24-12-6-2-4-9-13(12)21-16(18)22-14(9)15(23)20-8-11-10(17)5-3-7-19-11/h2-7H,8H2,1H3,(H,20,23)(H2,18,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303263 (2-amino-N-[(3,5- dimethyl-2- pyridyl)methyl]-8- me...) Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1ncc(C)cc1C |$;;;;;;;;;;;;;;;HN;;;;;;;;;$| Show InChI InChI=1S/C18H19N5O2/c1-10-7-11(2)13(20-8-10)9-21-17(24)16-12-5-4-6-14(25-3)15(12)22-18(19)23-16/h4-8H,9H2,1-3H3,(H,21,24)(H2,19,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303265 (2-amino-8-methoxy-N- (2- quinolylmethyl) quinazoli...) Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1ccc2ccccc2n1 |$;;;;;;;;;;;;;;;HN;;;;;;;;;;;$| Show InChI InChI=1S/C20H17N5O2/c1-27-16-8-4-6-14-17(16)24-20(21)25-18(14)19(26)22-11-13-10-9-12-5-2-3-7-15(12)23-13/h2-10H,11H2,1H3,(H,22,26)(H2,21,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50201016 (CHEMBL3901883 | US10138212, Example 27) Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(F)n1 Show InChI InChI=1S/C16H14FN5O2/c1-24-11-6-3-5-10-13(11)21-16(18)22-14(10)15(23)19-8-9-4-2-7-12(17)20-9/h2-7H,8H2,1H3,(H,19,23)(H2,18,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303343 (2-amino-N-[dideuterio- [6-[dideuterio-(6- morpholi...) Show SMILES [2H]C([2H])(NC(=O)c1nc(N)nc2c(OC)cccc12)c1cccc(n1)C([2H])([2H])c1ccc(nc1)N1CCOCC1 |$;;;HN;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$| Show InChI InChI=1S/C26H27N7O3/c1-35-21-7-3-6-20-23(21)31-26(27)32-24(20)25(34)29-16-19-5-2-4-18(30-19)14-17-8-9-22(28-15-17)33-10-12-36-13-11-33/h2-9,15H,10-14,16H2,1H3,(H,29,34)(H2,27,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303266 (2-amino-8-methoxy-N- [(5-methyl-4-phenyl- oxazol-2...) Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1nc(c(C)o1)-c1ccccc1 |$;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;$| Show InChI InChI=1S/C21H19N5O3/c1-12-17(13-7-4-3-5-8-13)24-16(29-12)11-23-20(27)19-14-9-6-10-15(28-2)18(14)25-21(22)26-19/h3-10H,11H2,1-2H3,(H,23,27)(H2,22,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303350 (2-amino-8-fluoro-N- [[6-(4-pyridylmethyl)- 2-pyrid...) Show SMILES Nc1nc(C(=O)NCc2cccc(Cc3ccncc3)n2)c2cccc(F)c2n1 |$;;;;;;HN;;;;;;;;;;;;;;;;;;;;;;$| Show InChI InChI=1S/C21H17FN6O/c22-17-6-2-5-16-18(17)27-21(23)28-19(16)20(29)25-12-15-4-1-3-14(26-15)11-13-7-9-24-10-8-13/h1-10H,11-12H2,(H,25,29)(H2,23,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303336 (2-amino-N-[(3-fluoro-6- methyl-2- pyridyl)methyl]-...) Show SMILES Cc1ccc(F)c(CNC(=O)c2nc(N)nc3c(cccc23)-c2ncco2)n1 |$;;;;;;;;HN;;;;;;;;;;;;;;;;;;;$| Show InChI InChI=1S/C19H15FN6O2/c1-10-5-6-13(20)14(24-10)9-23-17(27)16-11-3-2-4-12(18-22-7-8-28-18)15(11)25-19(21)26-16/h2-8H,9H2,1H3,(H,23,27)(H2,21,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303267 (2-amino-N-(6,7-dihydro- 5H-cyclopenta[b]pyridin- 7...) Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCC1Cc2cccnc2C1 |$;;;;;;;;;;;;;;;HN;;;;;;;;;;$| Show InChI InChI=1S/C19H19N5O2/c1-26-15-6-2-5-13-16(15)23-19(20)24-17(13)18(25)22-10-11-8-12-4-3-7-21-14(12)9-11/h2-7,11H,8-10H2,1H3,(H,22,25)(H2,20,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303344 (2-amino-N-[dideuterio- [6-[dideuterio-[3-(2- metho...) Show SMILES [2H]C([2H])(NC(=O)c1nc(N)nc2c(OC)cccc12)c1cccc(n1)C([2H])([2H])c1cccc(OCCOC)c1 |$;;;HN;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$| Show InChI InChI=1S/C26H27N5O4/c1-33-12-13-35-20-9-3-6-17(15-20)14-18-7-4-8-19(29-18)16-28-25(32)24-21-10-5-11-22(34-2)23(21)30-26(27)31-24/h3-11,15H,12-14,16H2,1-2H3,(H,28,32)(H2,27,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303286 (2-amino-N-[[6- (isobutoxymethyl)-2- pyridyl]methyl...) Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(COCC(C)C)n1 |$;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;$| Show InChI InChI=1S/C21H25N5O3/c1-13(2)11-29-12-15-7-4-6-14(24-15)10-23-20(27)19-16-8-5-9-17(28-3)18(16)25-21(22)26-19/h4-9,13H,10-12H2,1-3H3,(H,23,27)(H2,22,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50200985 (CHEMBL3965187 | US10138212, Example 107) Show SMILES [2H]C([2H])(NC(=O)c1nc(N)nc2c(OC)cccc12)c1cccc(n1)C([2H])([2H])c1cncc(OCCOC)c1 Show InChI InChI=1S/C25H26N6O4/c1-33-9-10-35-19-12-16(13-27-15-19)11-17-5-3-6-18(29-17)14-28-24(32)23-20-7-4-8-21(34-2)22(20)30-25(26)31-23/h3-8,12-13,15H,9-11,14H2,1-2H3,(H,28,32)(H2,26,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	US Patent	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM303289 (2-amino-N-[[6-[(3- fluorophenxoy)methyl]- 2-pyridy...) Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(COc2cccc(F)c2)n1 |$;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;;;;$| Show InChI InChI=1S/C23H20FN5O3/c1-31-19-10-4-9-18-20(19)28-23(25)29-21(18)22(30)26-12-15-6-3-7-16(27-15)13-32-17-8-2-5-14(24)11-17/h2-11H,12-13H2,1H3,(H,26,30)(H2,25,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair

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