Compile Data Set for Download or QSAR

Found 1918 hits with Last Name = 'anand' and Initial = 'r'   

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))	BDBM471619 ((R)-7-methoxy-2-(1-(3,3,3- trifluoro-2- (trifluoro...) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(CC(C(F)(F)F)C(F)(F)F)C1 |r| Show InChI InChI=1S/C19H20F6N6O/c1-32-12-6-2-5-11-14(12)27-17(26)31-16(11)28-15(29-31)10-4-3-7-30(8-10)9-13(18(20,21)22)19(23,24)25/h2,5-6,10,13H,3-4,7-9H2,1H3,(H2,26,27)/t10-/m1/s1	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471691 (US10822338, Example 35C) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CC2CC[C@@H]1N(CC(F)(F)F)C2 |r,THB:23:22:16.17:20.19| Show InChI InChI=1S/C19H21F3N6O/c1-29-14-4-2-3-11-15(14)24-18(23)28-17(11)25-16(26-28)12-7-10-5-6-13(12)27(8-10)9-19(20,21)22/h2-4,10,12-13H,5-9H2,1H3,(H2,23,24)/t10?,12-,13+/m1/s1	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471689 (US10822338, Example 58B) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@H]1CCC(F)(F)CN1 |r| Show InChI InChI=1S/C15H16F2N6O/c1-24-10-4-2-3-8-11(10)20-14(18)23-13(8)21-12(22-23)9-5-6-15(16,17)7-19-9/h2-4,9,19H,5-7H2,1H3,(H2,18,20)/t9-/m1/s1	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471628 ((R)-7-methoxy-2-(1- (3,3,4,4,4- pentafluorobutyl)p...) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(CCC(F)(F)C(F)(F)F)C1 |r| Show InChI InChI=1S/C19H21F5N6O/c1-31-13-6-2-5-12-14(13)26-17(25)30-16(12)27-15(28-30)11-4-3-8-29(10-11)9-7-18(20,21)19(22,23)24/h2,5-6,11H,3-4,7-10H2,1H3,(H2,25,26)/t11-/m1/s1	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471649 (US10822338, Example 29C) Show SMILES Nc1nc2c(O)cccc2c2nc(nn12)[C@@H]1CCC[C@@H](CCC(F)(F)F)C1 |r| Show InChI InChI=1S/C18H20F3N5O/c19-18(20,21)8-7-10-3-1-4-11(9-10)15-24-16-12-5-2-6-13(27)14(12)23-17(22)26(16)25-15/h2,5-6,10-11,27H,1,3-4,7-9H2,(H2,22,23)/t10-,11+/m0/s1	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471620 ((R)-2-(1-(2,2- difluoroethyl)piperidin-3- yl)-7-me...) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(CC(F)F)C1 |r| Show InChI InChI=1S/C17H20F2N6O/c1-26-12-6-2-5-11-14(12)21-17(20)25-16(11)22-15(23-25)10-4-3-7-24(8-10)9-13(18)19/h2,5-6,10,13H,3-4,7-9H2,1H3,(H2,20,21)/t10-/m1/s1	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471642 (US10822338, Example 24B) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(C[C@H](C2CC2)C(F)(F)F)C1 |r| Show InChI InChI=1S/C21H25F3N6O/c1-31-16-6-2-5-14-17(16)26-20(25)30-19(14)27-18(28-30)13-4-3-9-29(10-13)11-15(12-7-8-12)21(22,23)24/h2,5-6,12-13,15H,3-4,7-11H2,1H3,(H2,25,26)/t13-,15-/m1/s1	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471687 (US10822338, Example 57) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CC(F)(F)CN1 |r| Show InChI InChI=1S/C14H14F2N6O/c1-23-9-4-2-3-7-10(9)19-13(17)22-12(7)20-11(21-22)8-5-14(15,16)6-18-8/h2-4,8,18H,5-6H2,1H3,(H2,17,19)/t8-/m0/s1	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471641 (US10822338, Example 24A) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(C[C@@H](C2CC2)C(F)(F)F)C1 |r| Show InChI InChI=1S/C21H25F3N6O/c1-31-16-6-2-5-14-17(16)26-20(25)30-19(14)27-18(28-30)13-4-3-9-29(10-13)11-15(12-7-8-12)21(22,23)24/h2,5-6,12-13,15H,3-4,7-11H2,1H3,(H2,25,26)/t13-,15+/m1/s1	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471618 (US10822338, Example 1) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(CCC(F)(F)F)C1 |r| Show InChI InChI=1S/C18H21F3N6O/c1-28-13-6-2-5-12-14(13)23-17(22)27-16(12)24-15(25-27)11-4-3-8-26(10-11)9-7-18(19,20)21/h2,5-6,11H,3-4,7-10H2,1H3,(H2,22,23)/t11-/m1/s1	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471670 (US10822338, Example 43) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(CC(C)(C)F)C1 |r| Show InChI InChI=1S/C19H25FN6O/c1-19(2,20)11-25-9-5-6-12(10-25)16-23-17-13-7-4-8-14(27-3)15(13)22-18(21)26(17)24-16/h4,7-8,12H,5-6,9-11H2,1-3H3,(H2,21,22)/t12-/m1/s1	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM289804 (Methyl (4-(((S)-1-((R)-6-chloro-5-fluoro-2-oxo-1,2...) Show SMILES COC(=O)Nc1ccc(cc1)C(=O)NC(CC1(CC1)OC)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r| Show InChI InChI=1S/C28H30ClFN4O7/c1-39-25(37)31-17-6-4-16(5-7-17)23(35)32-20(14-27(40-2)11-12-27)24(36)34-13-3-10-28(15-34)21-19(33-26(38)41-28)9-8-18(29)22(21)30/h4-9,20H,3,10-15H2,1-2H3,(H,31,37)(H,32,35)(H,33,38)/t20?,28-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.600	-52.6	n/a	n/a	n/a	n/a	n/a	7.4	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...				US Patent US10093683 (2018) BindingDB Entry DOI: 10.7270/Q2RR2197
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471634 ((R)-2-(1-((3,3- difluorocyclobutyl)methyl) piperid...) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(CC2CC(F)(F)C2)C1 |r| Show InChI InChI=1S/C20H24F2N6O/c1-29-15-6-2-5-14-16(15)24-19(23)28-18(14)25-17(26-28)13-4-3-7-27(11-13)10-12-8-20(21,22)9-12/h2,5-6,12-13H,3-4,7-11H2,1H3,(H2,23,24)/t13-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM289851 (2-(5-(((S)-1-((R)-6-chloro-5-fluoro-2-oxo-1,2-dihy...) Show SMILES OC(=O)C(=O)c1sc(cc1F)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r| Show InChI InChI=1S/C28H21ClF3N3O7S/c29-15-6-7-17-20(21(15)32)28(42-27(41)34-17)8-1-9-35(12-28)25(38)18(10-13-2-4-14(30)5-3-13)33-24(37)19-11-16(31)23(43-19)22(36)26(39)40/h2-7,11,18H,1,8-10,12H2,(H,33,37)(H,34,41)(H,39,40)/t18-,28-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.700	-52.3	n/a	n/a	n/a	n/a	n/a	7.4	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...				US Patent US10093683 (2018) BindingDB Entry DOI: 10.7270/Q2RR2197
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471656 (US10822338, Example 32A) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@H]1CCCCN(CC(F)(F)F)C1 |r| Show InChI InChI=1S/C18H21F3N6O/c1-28-13-7-4-6-12-14(13)23-17(22)27-16(12)24-15(25-27)11-5-2-3-8-26(9-11)10-18(19,20)21/h4,6-7,11H,2-3,5,8-10H2,1H3,(H2,22,23)/t11-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM289807 (US10093683, Example 118A | US10093683, Example 118...) Show SMILES CO[C@@H](C)C[C@H](NC(=O)c1ccc(NC(=O)OC)cc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r| Show InChI InChI=1S/C27H30ClFN4O7/c1-15(38-2)13-20(31-23(34)16-5-7-17(8-6-16)30-25(36)39-3)24(35)33-12-4-11-27(14-33)21-19(32-26(37)40-27)10-9-18(28)22(21)29/h5-10,15,20H,4,11-14H2,1-3H3,(H,30,36)(H,31,34)(H,32,37)/t15-,20-,27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.720	-52.2	n/a	n/a	n/a	n/a	n/a	7.4	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...				US Patent US10093683 (2018) BindingDB Entry DOI: 10.7270/Q2RR2197
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471639 ((R)-7-methoxy-2-(1-(5- methylthiazol-2- yl)piperid...) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(C1)c1ncc(C)s1 |r| Show InChI InChI=1S/C19H21N7OS/c1-11-9-21-19(28-11)25-8-4-5-12(10-25)16-23-17-13-6-3-7-14(27-2)15(13)22-18(20)26(17)24-16/h3,6-7,9,12H,4-5,8,10H2,1-2H3,(H2,20,22)/t12-/m1/s1	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471640 (US10822338, Example 23) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(CC(F)(F)F)C1 |r| Show InChI InChI=1S/C17H19F3N6O/c1-27-12-6-2-5-11-13(12)22-16(21)26-15(11)23-14(24-26)10-4-3-7-25(8-10)9-17(18,19)20/h2,5-6,10H,3-4,7-9H2,1H3,(H2,21,22)/t10-/m1/s1	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471685 (US10822338, Example 56A) Show SMILES Nc1nc2c3OC(F)(F)Oc3ccc2c2nc(nn12)[C@H]1CCCN(CCC(F)(F)F)C1 |r| Show InChI InChI=1S/C18H17F5N6O2/c19-17(20,21)5-7-28-6-1-2-9(8-28)14-26-15-10-3-4-11-13(31-18(22,23)30-11)12(10)25-16(24)29(15)27-14/h3-4,9H,1-2,5-8H2,(H2,24,25)/t9-/m0/s1	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471677 (US10822338, Example 50A) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)C1CCCN(C1)c1ccccc1 Show InChI InChI=1S/C21H22N6O/c1-28-17-11-5-10-16-18(17)23-21(22)27-20(16)24-19(25-27)14-7-6-12-26(13-14)15-8-3-2-4-9-15/h2-5,8-11,14H,6-7,12-13H2,1H3,(H2,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.900	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471660 (US10822338, Example 34A | US10822338, Example 34B) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CN(CC(F)F)CC(F)(F)C1 |r| Show InChI InChI=1S/C17H18F4N6O/c1-28-11-4-2-3-10-13(11)23-16(22)27-15(10)24-14(25-27)9-5-17(20,21)8-26(6-9)7-12(18)19/h2-4,9,12H,5-8H2,1H3,(H2,22,23)/t9-/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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471669 (US10822338, Example 42) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(C1)C(=O)C(C)(C)F |r| Show InChI InChI=1S/C19H23FN6O2/c1-19(2,20)17(27)25-9-5-6-11(10-25)15-23-16-12-7-4-8-13(28-3)14(12)22-18(21)26(16)24-15/h4,7-8,11H,5-6,9-10H2,1-3H3,(H2,21,22)/t11-/m1/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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471663 (US10822338, Example 36) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(C1)S(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C21H22N6O3S/c1-30-17-11-5-10-16-18(17)23-21(22)27-20(16)24-19(25-27)14-7-6-12-26(13-14)31(28,29)15-8-3-2-4-9-15/h2-5,8-11,14H,6-7,12-13H2,1H3,(H2,22,23)/t14-/m1/s1	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471643 (US10822338, Example 25) Show SMILES Nc1nc2c(OC(F)F)cccc2c2nc(nn12)[C@@H]1CCCN(CC(F)F)C1 |r| Show InChI InChI=1S/C17H18F4N6O/c18-12(19)8-26-6-2-3-9(7-26)14-24-15-10-4-1-5-11(28-16(20)21)13(10)23-17(22)27(15)25-14/h1,4-5,9,12,16H,2-3,6-8H2,(H2,22,23)/t9-/m1/s1	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471680 (US10822338, Example 52) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(C1)C1CC1 |r| Show InChI InChI=1S/C18H22N6O/c1-25-14-6-2-5-13-15(14)20-18(19)24-17(13)21-16(22-24)11-4-3-9-23(10-11)12-7-8-12/h2,5-6,11-12H,3-4,7-10H2,1H3,(H2,19,20)/t11-/m1/s1	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471664 (US10822338, Example 37) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(C1)C(=O)c1ccccc1 |r| Show InChI InChI=1S/C22H22N6O2/c1-30-17-11-5-10-16-18(17)24-22(23)28-20(16)25-19(26-28)15-9-6-12-27(13-15)21(29)14-7-3-2-4-8-14/h2-5,7-8,10-11,15H,6,9,12-13H2,1H3,(H2,23,24)/t15-/m1/s1	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471644 (US10822338, Example 26) Show SMILES Nc1nc2cc(Cl)ccc2c2nc(nn12)[C@@H]1CCCN(CC(F)F)C1 |r| Show InChI InChI=1S/C16H17ClF2N6/c17-10-3-4-11-12(6-10)21-16(20)25-15(11)22-14(23-25)9-2-1-5-24(7-9)8-13(18)19/h3-4,6,9,13H,1-2,5,7-8H2,(H2,20,21)/t9-/m1/s1	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471679 (US10822338, Example 51) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)C1CCN(C1)c1cccc(F)c1 Show InChI InChI=1S/C20H19FN6O/c1-28-16-7-3-6-15-17(16)23-20(22)27-19(15)24-18(25-27)12-8-9-26(11-12)14-5-2-4-13(21)10-14/h2-7,10,12H,8-9,11H2,1H3,(H2,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.40	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50108680 (CHEMBL3596517) Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4sc(C)nc4C)nn3c(N)nc12 |r| Show InChI InChI=1S/C21H26N8OS/c1-12-10-28(20-13(2)23-14(3)31-20)9-8-27(12)11-17-24-19-15-6-5-7-16(30-4)18(15)25-21(22)29(19)26-17/h5-7,12H,8-11H2,1-4H3,(H2,22,25)/t12-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human adenosine A2A receptor				Bioorg Med Chem Lett 25: 2958-62 (2015) Article DOI: 10.1016/j.bmcl.2015.05.036 BindingDB Entry DOI: 10.7270/Q23F4RFG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471632 ((R)-7-methoxy-2-(1-(2- morpholinoethyl)piperidin- ...) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(CCN2CCOCC2)C1 |r| Show InChI InChI=1S/C21H29N7O2/c1-29-17-6-2-5-16-18(17)23-21(22)28-20(16)24-19(25-28)15-4-3-7-27(14-15)9-8-26-10-12-30-13-11-26/h2,5-6,15H,3-4,7-14H2,1H3,(H2,22,23)/t15-/m1/s1	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471667 (7-methoxy-2-((3R)-1- ((4-methyl-1,3-oxazol- 5-yl)c...) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(C1)C(=O)c1ocnc1C |r| Show InChI InChI=1S/C20H21N7O3/c1-11-16(30-10-22-11)19(28)26-8-4-5-12(9-26)17-24-18-13-6-3-7-14(29-2)15(13)23-20(21)27(18)25-17/h3,6-7,10,12H,4-5,8-9H2,1-2H3,(H2,21,23)/t12-/m1/s1	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471648 (US10822338, Example 29B) Show SMILES Nc1nc2c(O)cccc2c2nc(nn12)[C@H]1CCC[C@H](CCC(F)(F)F)C1 |r| Show InChI InChI=1S/C18H20F3N5O/c19-18(20,21)8-7-10-3-1-4-11(9-10)15-24-16-12-5-2-6-13(27)14(12)23-17(22)26(16)25-15/h2,5-6,10-11,27H,1,3-4,7-9H2,(H2,22,23)/t10-,11+/m1/s1	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471637 ((R)-2-(1-(1,3,4- thiadiazol-2- yl)piperidin-3-yl)-...) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(C1)c1nncs1 |r| Show InChI InChI=1S/C17H18N8OS/c1-26-12-6-2-5-11-13(12)20-16(18)25-15(11)21-14(23-25)10-4-3-7-24(8-10)17-22-19-9-27-17/h2,5-6,9-10H,3-4,7-8H2,1H3,(H2,18,20)/t10-/m1/s1	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471683 (US10822338, Example 55A) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CC(F)(F)CCO1 |r| Show InChI InChI=1S/C15H15F2N5O2/c1-23-9-4-2-3-8-11(9)19-14(18)22-13(8)20-12(21-22)10-7-15(16,17)5-6-24-10/h2-4,10H,5-7H2,1H3,(H2,18,19)/t10-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.90	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471668 (7-methoxy-2-((3R)-1- ((3-methoxyphenyl) carbonyl)p...) Show SMILES COc1cccc(c1)C(=O)N1CCC[C@H](C1)c1nc2c3cccc(OC)c3nc(N)n2n1 |r| Show InChI InChI=1S/C23H24N6O3/c1-31-16-8-3-6-14(12-16)22(30)28-11-5-7-15(13-28)20-26-21-17-9-4-10-18(32-2)19(17)25-23(24)29(21)27-20/h3-4,6,8-10,12,15H,5,7,11,13H2,1-2H3,(H2,24,25)/t15-/m1/s1	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471673 (2-((3R)-1-[3-fluoro-5- (trifluoromethyl)benzyl) pi...) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(Cc2cc(F)cc(c2)C(F)(F)F)C1 |r| Show InChI InChI=1S/C23H22F4N6O/c1-34-18-6-2-5-17-19(18)29-22(28)33-21(17)30-20(31-33)14-4-3-7-32(12-14)11-13-8-15(23(25,26)27)10-16(24)9-13/h2,5-6,8-10,14H,3-4,7,11-12H2,1H3,(H2,28,29)/t14-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471684 (US10822338, Example 55B) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@H]1CC(F)(F)CCO1 |r| Show InChI InChI=1S/C15H15F2N5O2/c1-23-9-4-2-3-8-11(9)19-14(18)22-13(8)20-12(21-22)10-7-15(16,17)5-6-24-10/h2-4,10H,5-7H2,1H3,(H2,18,19)/t10-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471681 (US10822338, Example 53) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCN(CC(F)(F)F)C1 |r| Show InChI InChI=1S/C16H17F3N6O/c1-26-11-4-2-3-10-12(11)21-15(20)25-14(10)22-13(23-25)9-5-6-24(7-9)8-16(17,18)19/h2-4,9H,5-8H2,1H3,(H2,20,21)/t9-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471636 (US10822338, Example 19) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(C1)c1nnc(C)s1 |r| Show InChI InChI=1S/C18H20N8OS/c1-10-22-23-18(28-10)25-8-4-5-11(9-25)15-21-16-12-6-3-7-13(27-2)14(12)20-17(19)26(16)24-15/h3,6-7,11H,4-5,8-9H2,1-2H3,(H2,19,20)/t11-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471675 (7-methoxy-2-((3R)-1- ((2-methyl-1,3-thiazol- 5-yl)...) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(Cc2cnc(C)s2)C1 |r| Show InChI InChI=1S/C20H23N7OS/c1-12-22-9-14(29-12)11-26-8-4-5-13(10-26)18-24-19-15-6-3-7-16(28-2)17(15)23-20(21)27(19)25-18/h3,6-7,9,13H,4-5,8,10-11H2,1-2H3,(H2,21,23)/t13-/m1/s1	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM289844 (3-amino-N—((S)-1-(R)-6-chloro-2-oxo-1,2-dihyd...) Show SMILES Nc1noc2cc(ccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21 |r| Show InChI InChI=1S/C28H24ClN5O5/c29-18-7-9-21-20(14-18)28(38-27(37)32-21)10-11-34(15-28)26(36)22(12-16-4-2-1-3-5-16)31-25(35)17-6-8-19-23(13-17)39-33-24(19)30/h1-9,13-14,22H,10-12,15H2,(H2,30,33)(H,31,35)(H,32,37)/t22-,28-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.30	-49.3	n/a	n/a	n/a	n/a	n/a	7.4	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...				US Patent US10093683 (2018) BindingDB Entry DOI: 10.7270/Q2RR2197
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471688 (US10822338, Example 58A) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCC(F)(F)CN1 |r| Show InChI InChI=1S/C15H16F2N6O/c1-24-10-4-2-3-8-11(10)20-14(18)23-13(8)21-12(22-23)9-5-6-15(16,17)7-19-9/h2-4,9,19H,5-7H2,1H3,(H2,18,20)/t9-/m0/s1	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
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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471659 (US10822338, Example 33B) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@H]1CNCC(F)(F)C1 |r| Show InChI InChI=1S/C15H16F2N6O/c1-24-10-4-2-3-9-11(10)20-14(18)23-13(9)21-12(22-23)8-5-15(16,17)7-19-6-8/h2-4,8,19H,5-7H2,1H3,(H2,18,20)/t8-/m1/s1	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
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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM289807 (US10093683, Example 118A | US10093683, Example 118...) Show SMILES CO[C@@H](C)C[C@H](NC(=O)c1ccc(NC(=O)OC)cc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r| Show InChI InChI=1S/C27H30ClFN4O7/c1-15(38-2)13-20(31-23(34)16-5-7-17(8-6-16)30-25(36)39-3)24(35)33-12-4-11-27(14-33)21-19(32-26(37)40-27)10-9-18(28)22(21)29/h5-10,15,20H,4,11-14H2,1-3H3,(H,30,36)(H,31,34)(H,32,37)/t15-,20-,27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.52	-49.1	n/a	n/a	n/a	n/a	n/a	7.4	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...				US Patent US10093683 (2018) BindingDB Entry DOI: 10.7270/Q2RR2197
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471666 (7-methoxy-2-((3R)-1- (thiophen-2- ylcarbonyl)piper...) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(C1)C(=O)c1cccs1 |r| Show InChI InChI=1S/C20H20N6O2S/c1-28-14-7-2-6-13-16(14)22-20(21)26-18(13)23-17(24-26)12-5-3-9-25(11-12)19(27)15-8-4-10-29-15/h2,4,6-8,10,12H,3,5,9,11H2,1H3,(H2,21,22)/t12-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.70	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM289795 (Methyl 2-amino-3-(5-fluoropyridin-2-yl)propanoate ...) Show SMILES COC(=O)Nc1ccc(cc1)C(=O)NC(Cc1ccc(F)cn1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r| Show InChI InChI=1S/C29H26ClF2N5O6/c1-42-27(40)34-18-6-3-16(4-7-18)25(38)35-22(13-19-8-5-17(31)14-33-19)26(39)37-12-2-11-29(15-37)23-21(36-28(41)43-29)10-9-20(30)24(23)32/h3-10,14,22H,2,11-13,15H2,1H3,(H,34,40)(H,35,38)(H,36,41)/t22?,29-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.82	-48.8	n/a	n/a	n/a	n/a	n/a	7.4	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...				US Patent US10093683 (2018) BindingDB Entry DOI: 10.7270/Q2RR2197
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471635 (US10822338, Example 18) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(CC2(C)COC2)C1 |r| Show InChI InChI=1S/C20H26N6O2/c1-20(11-28-12-20)10-25-8-4-5-13(9-25)17-23-18-14-6-3-7-15(27-2)16(14)22-19(21)26(18)24-17/h3,6-7,13H,4-5,8-12H2,1-2H3,(H2,21,22)/t13-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471682 (US10822338, Example 54) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@H]1CN(CCO1)C1CCC(F)(F)CC1 |r| Show InChI InChI=1S/C20H24F2N6O2/c1-29-14-4-2-3-13-16(14)24-19(23)28-18(13)25-17(26-28)15-11-27(9-10-30-15)12-5-7-20(21,22)8-6-12/h2-4,12,15H,5-11H2,1H3,(H2,23,24)/t15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471623 ((R)-7-methoxy-2-(1-(2- methoxyethyl)piperidin-3- y...) Show SMILES COCCN1CCC[C@H](C1)c1nc2c3cccc(OC)c3nc(N)n2n1 |r| Show InChI InChI=1S/C18H24N6O2/c1-25-10-9-23-8-4-5-12(11-23)16-21-17-13-6-3-7-14(26-2)15(13)20-18(19)24(17)22-16/h3,6-7,12H,4-5,8-11H2,1-2H3,(H2,19,20)/t12-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3.10	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM471638 ((R)-2-(1-(1,2,4- thiadiazol-5- yl)piperidin-3-yl)-...) Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(C1)c1ncns1 |r| Show InChI InChI=1S/C17H18N8OS/c1-26-12-6-2-5-11-13(12)21-16(18)25-15(11)22-14(23-25)10-4-3-7-24(8-10)17-19-9-20-27-17/h2,5-6,9-10H,3-4,7-8H2,1H3,(H2,18,21)/t10-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3.20	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 US10822338 (2020) BindingDB Entry DOI: 10.7270/Q2KS6VMH
					More data for this Ligand-Target Pair

Displayed 1 to 50 (of 1918 total )  |  Next  |  Last  >>

Jump to: