Compile Data Set for Download or QSAR

Found 247 hits with Last Name = 'gerisch' and Initial = 'm'   

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 A2b (Homo sapiens (Human))	BDBM50086170 ((4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-di...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1 Show InChI InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of human A2B adenosine receptor				Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 BindingDB Entry DOI: 10.7270/Q24J0JKM
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50336977 (CHEMBL1672627 | N-[5-(3-Fluoropyridin-4-yl)-6-pyri...) Show SMILES Fc1cnccc1-c1ncc(NC(=O)C2CC2)nc1-c1cccnc1 Show InChI InChI=1S/C18H14FN5O/c19-14-9-21-7-5-13(14)17-16(12-2-1-6-20-8-12)23-15(10-22-17)24-18(25)11-3-4-11/h1-2,5-11H,3-4H2,(H,23,24,25)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of human A2B adenosine receptor				Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 BindingDB Entry DOI: 10.7270/Q24J0JKM
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50531422 (CHEMBL4522981) Show SMILES CCn1c(=O)n(CCC(F)(F)F)c2sc(C(=O)N3CCC(O)CC3)c(C)c2c1=O Show InChI InChI=1S/C18H22F3N3O4S/c1-3-23-14(26)12-10(2)13(15(27)22-7-4-11(25)5-8-22)29-16(12)24(17(23)28)9-6-18(19,20)21/h11,25H,3-9H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharmaceuticals Curated by ChEMBL					Assay Description Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in CHO cell membranes after 60 mins by radioligand displacement assay				Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 BindingDB Entry DOI: 10.7270/Q24J0JKM
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50531422 (CHEMBL4522981) Show SMILES CCn1c(=O)n(CCC(F)(F)F)c2sc(C(=O)N3CCC(O)CC3)c(C)c2c1=O Show InChI InChI=1S/C18H22F3N3O4S/c1-3-23-14(26)12-10(2)13(15(27)22-7-4-11(25)5-8-22)29-16(12)24(17(23)28)9-6-18(19,20)21/h11,25H,3-9H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharmaceuticals Curated by ChEMBL					Assay Description Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cell membranes after 120 mins by radioligand displacement assay				Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 BindingDB Entry DOI: 10.7270/Q24J0JKM
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50531422 (CHEMBL4522981) Show SMILES CCn1c(=O)n(CCC(F)(F)F)c2sc(C(=O)N3CCC(O)CC3)c(C)c2c1=O Show InChI InChI=1S/C18H22F3N3O4S/c1-3-23-14(26)12-10(2)13(15(27)22-7-4-11(25)5-8-22)29-16(12)24(17(23)28)9-6-18(19,20)21/h11,25H,3-9H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharmaceuticals Curated by ChEMBL					Assay Description Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in HEK293 cell membranes after 120 mins by radioligand displacement assay				Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 BindingDB Entry DOI: 10.7270/Q24J0JKM
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM10849 (1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...) Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12 Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of human A2B adenosine receptor				Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 BindingDB Entry DOI: 10.7270/Q24J0JKM
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM254888 (US9493472, 11) Show SMILES COc1cc(cc2nc(N[C@@H](CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)(CCO)OC[C@H]1C |r| Show InChI InChI=1S/C25H29ClFN3O5/c1-15-13-34-25(2,7-8-31)14-30(15)23(32)17-10-19-22(21(11-17)33-3)35-24(28-19)29-20(12-27)16-5-4-6-18(26)9-16/h4-6,9-11,15,20,31H,7-8,12-14H2,1-3H3,(H,28,29)/t15-,20+,25?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0100	n/a	n/a	n/a	n/a	7.4	22
Bayer Pharma Aktiengesellschaft US Patent					Assay Description To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...				US Patent US9493472 (2016) BindingDB Entry DOI: 10.7270/Q2B56HPW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM254889 (US9493472, 12) Show SMILES COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)(CC(C)O)OC[C@H]1C |r| Show InChI InChI=1S/C26H31ClFN3O5/c1-15-13-35-26(3,11-16(2)32)14-31(15)24(33)18-9-20-23(22(10-18)34-4)36-25(29-20)30-21(12-28)17-6-5-7-19(27)8-17/h5-10,15-16,21,32H,11-14H2,1-4H3,(H,29,30)/t15-,16?,21?,26?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.100	n/a	n/a	n/a	n/a	7.4	22
Bayer Pharma Aktiengesellschaft US Patent					Assay Description To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...				US Patent US9493472 (2016) BindingDB Entry DOI: 10.7270/Q2B56HPW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM254905 (US9493472, 27) Show SMILES CCO[C@@H]1CC(CO)N(C1)C(=O)c1cc(OC)c2oc(N[C@H](CF)c3cccc(Cl)c3)nc2c1 |r| Show InChI InChI=1S/C24H27ClFN3O5/c1-3-33-18-10-17(13-30)29(12-18)23(31)15-8-19-22(21(9-15)32-2)34-24(27-19)28-20(11-26)14-5-4-6-16(25)7-14/h4-9,17-18,20,30H,3,10-13H2,1-2H3,(H,27,28)/t17?,18-,20-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.160	n/a	n/a	n/a	n/a	7.4	22
Bayer Pharma Aktiengesellschaft US Patent					Assay Description To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...				US Patent US9493472 (2016) BindingDB Entry DOI: 10.7270/Q2B56HPW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM254904 (US9493472, 26) Show SMILES CCO[C@@H]1CC(CO)N(C1)C(=O)c1cc(OC)c2oc(NC(CF)c3cccc(Cl)c3)nc2c1 |r| Show InChI InChI=1S/C24H27ClFN3O5/c1-3-33-18-10-17(13-30)29(12-18)23(31)15-8-19-22(21(9-15)32-2)34-24(27-19)28-20(11-26)14-5-4-6-16(25)7-14/h4-9,17-18,20,30H,3,10-13H2,1-2H3,(H,27,28)/t17?,18-,20?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.190	n/a	n/a	n/a	n/a	7.4	22
Bayer Pharma Aktiengesellschaft US Patent					Assay Description To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...				US Patent US9493472 (2016) BindingDB Entry DOI: 10.7270/Q2B56HPW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM254886 (US9493472, 9) Show SMILES COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)(CCO)OC[C@H]1C |r| Show InChI InChI=1S/C25H29ClFN3O5/c1-15-13-34-25(2,7-8-31)14-30(15)23(32)17-10-19-22(21(11-17)33-3)35-24(28-19)29-20(12-27)16-5-4-6-18(26)9-16/h4-6,9-11,15,20,31H,7-8,12-14H2,1-3H3,(H,28,29)/t15-,20?,25?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.200	n/a	n/a	n/a	n/a	7.4	22
Bayer Pharma Aktiengesellschaft US Patent					Assay Description To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...				US Patent US9493472 (2016) BindingDB Entry DOI: 10.7270/Q2B56HPW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM254896 (US9493472, 18) Show SMILES COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1C[C@H](C)OC[C@H]1C1CC(O)C1 |r,wU:26.29,wD:30.34,(-3.32,5.32,;-1.98,4.55,;-1.98,3.01,;-3.32,2.24,;-3.32,.7,;-1.98,-.07,;-.65,.7,;.82,.23,;1.72,1.47,;3.26,1.47,;4.03,.14,;3.26,-1.19,;4.03,-2.53,;5.57,.14,;6.34,1.47,;7.88,1.47,;8.65,.14,;7.88,-1.19,;8.65,-2.53,;6.34,-1.19,;.82,2.72,;-.65,2.24,;-4.65,-.07,;-4.65,-1.61,;-5.98,.7,;-5.98,2.24,;-7.32,3.01,;-7.32,4.55,;-8.65,2.24,;-8.65,.7,;-7.32,-.07,;-7.32,-1.61,;-8.41,-2.69,;-7.32,-3.78,;-7.32,-5.32,;-6.23,-2.69,)| Show InChI InChI=1S/C26H29ClFN3O5/c1-14-12-31(22(13-35-14)16-7-19(32)8-16)25(33)17-9-20-24(23(10-17)34-2)36-26(29-20)30-21(11-28)15-4-3-5-18(27)6-15/h3-6,9-10,14,16,19,21-22,32H,7-8,11-13H2,1-2H3,(H,29,30)/t14-,16?,19?,21?,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.300	n/a	n/a	n/a	n/a	7.4	22
Bayer Pharma Aktiengesellschaft US Patent					Assay Description To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...				US Patent US9493472 (2016) BindingDB Entry DOI: 10.7270/Q2B56HPW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM254895 (US9493472, 17) Show SMILES COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1C[C@H](C)OC[C@@H]1C1CC(O)C1 |r,wU:30.34,26.29,(-3.32,5.32,;-1.98,4.55,;-1.98,3.01,;-3.32,2.24,;-3.32,.7,;-1.98,-.07,;-.65,.7,;.82,.23,;1.72,1.47,;3.26,1.47,;4.03,.14,;3.26,-1.19,;4.03,-2.53,;5.57,.14,;6.34,1.47,;7.88,1.47,;8.65,.14,;7.88,-1.19,;8.65,-2.53,;6.34,-1.19,;.82,2.72,;-.65,2.24,;-4.65,-.07,;-4.65,-1.61,;-5.98,.7,;-5.98,2.24,;-7.32,3.01,;-7.32,4.55,;-8.65,2.24,;-8.65,.7,;-7.32,-.07,;-7.32,-1.61,;-8.41,-2.69,;-7.32,-3.78,;-7.32,-5.32,;-6.23,-2.69,)| Show InChI InChI=1S/C26H29ClFN3O5/c1-14-12-31(22(13-35-14)16-7-19(32)8-16)25(33)17-9-20-24(23(10-17)34-2)36-26(29-20)30-21(11-28)15-4-3-5-18(27)6-15/h3-6,9-10,14,16,19,21-22,32H,7-8,11-13H2,1-2H3,(H,29,30)/t14-,16?,19?,21?,22+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.370	n/a	n/a	n/a	n/a	7.4	22
Bayer Pharma Aktiengesellschaft US Patent					Assay Description To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...				US Patent US9493472 (2016) BindingDB Entry DOI: 10.7270/Q2B56HPW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM254911 (US9493472, 33) Show SMILES COc1cc(cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12)C(=O)N1CC2(CC2)NC(=O)C1C |r| Show InChI InChI=1S/C24H24ClFN4O4/c1-13-21(31)29-24(6-7-24)12-30(13)22(32)15-9-17-20(19(10-15)33-2)34-23(27-17)28-18(11-26)14-4-3-5-16(25)8-14/h3-5,8-10,13,18H,6-7,11-12H2,1-2H3,(H,27,28)(H,29,31)/t13?,18-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.380	n/a	n/a	n/a	n/a	7.4	22
Bayer Pharma Aktiengesellschaft US Patent					Assay Description To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...				US Patent US9493472 (2016) BindingDB Entry DOI: 10.7270/Q2B56HPW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM254894 (US9493472, 16) Show SMILES COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)OCC1C1CC(O)C1 |(-3.32,5.32,;-1.98,4.55,;-1.98,3.01,;-3.32,2.24,;-3.32,.7,;-1.98,-.07,;-.65,.7,;.82,.23,;1.72,1.47,;3.26,1.47,;4.03,.14,;3.26,-1.19,;4.03,-2.53,;5.57,.14,;6.34,1.47,;7.88,1.47,;8.65,.14,;7.88,-1.19,;8.65,-2.53,;6.34,-1.19,;.82,2.72,;-.65,2.24,;-4.65,-.07,;-4.65,-1.61,;-5.98,.7,;-5.98,2.24,;-7.32,3.01,;-7.32,4.55,;-8.65,2.24,;-8.65,.7,;-7.32,-.07,;-7.32,-1.61,;-8.41,-2.69,;-7.32,-3.78,;-7.32,-5.32,;-6.23,-2.69,)| Show InChI InChI=1S/C26H29ClFN3O5/c1-14-12-31(22(13-35-14)16-7-19(32)8-16)25(33)17-9-20-24(23(10-17)34-2)36-26(29-20)30-21(11-28)15-4-3-5-18(27)6-15/h3-6,9-10,14,16,19,21-22,32H,7-8,11-13H2,1-2H3,(H,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.470	n/a	n/a	n/a	n/a	7.4	22
Bayer Pharma Aktiengesellschaft US Patent					Assay Description To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...				US Patent US9493472 (2016) BindingDB Entry DOI: 10.7270/Q2B56HPW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM254907 (US9493472, 29 | US9493472, 30 | US9493472, 31) Show SMILES CCO[C@@H]1CC(CCO)N(C1)C(=O)c1cc(OC)c2oc(NC(CF)c3cccc(Cl)c3)nc2c1 |r| Show InChI InChI=1S/C25H29ClFN3O5/c1-3-34-19-12-18(7-8-31)30(14-19)24(32)16-10-20-23(22(11-16)33-2)35-25(28-20)29-21(13-27)15-5-4-6-17(26)9-15/h4-6,9-11,18-19,21,31H,3,7-8,12-14H2,1-2H3,(H,28,29)/t18?,19-,21?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.540	n/a	n/a	n/a	n/a	7.4	22
Bayer Pharma Aktiengesellschaft US Patent					Assay Description To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...				US Patent US9493472 (2016) BindingDB Entry DOI: 10.7270/Q2B56HPW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM254910 (US9493472, 32) Show SMILES COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1CC2(CC2)NC(=O)C1C Show InChI InChI=1S/C24H24ClFN4O4/c1-13-21(31)29-24(6-7-24)12-30(13)22(32)15-9-17-20(19(10-15)33-2)34-23(27-17)28-18(11-26)14-4-3-5-16(25)8-14/h3-5,8-10,13,18H,6-7,11-12H2,1-2H3,(H,27,28)(H,29,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.700	n/a	n/a	n/a	n/a	7.4	22
Bayer Pharma Aktiengesellschaft US Patent					Assay Description To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...				US Patent US9493472 (2016) BindingDB Entry DOI: 10.7270/Q2B56HPW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM254892 (US9493472, 15) Show SMILES COc1cc(cc2nc(N[C@@H](CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)OC[C@@H]1CCO |r| Show InChI InChI=1S/C24H27ClFN3O5/c1-14-12-29(18(6-7-30)13-33-14)23(31)16-9-19-22(21(10-16)32-2)34-24(27-19)28-20(11-26)15-4-3-5-17(25)8-15/h3-5,8-10,14,18,20,30H,6-7,11-13H2,1-2H3,(H,27,28)/t14?,18-,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.720	n/a	n/a	n/a	n/a	7.4	22
Bayer Pharma Aktiengesellschaft US Patent					Assay Description To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...				US Patent US9493472 (2016) BindingDB Entry DOI: 10.7270/Q2B56HPW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM254897 (US9493472, 19) Show SMILES COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1C[C@@H](C)OC[C@@H]1C1CC(O)C1 |r,wU:30.34,wD:26.29,(-3.32,5.32,;-1.98,4.55,;-1.98,3.01,;-3.32,2.24,;-3.32,.7,;-1.98,-.07,;-.65,.7,;.82,.23,;1.72,1.47,;3.26,1.47,;4.03,.14,;3.26,-1.19,;4.03,-2.53,;5.57,.14,;6.34,1.47,;7.88,1.47,;8.65,.14,;7.88,-1.19,;8.65,-2.53,;6.34,-1.19,;.82,2.72,;-.65,2.24,;-4.65,-.07,;-4.65,-1.61,;-5.98,.7,;-5.98,2.24,;-7.32,3.01,;-7.32,4.55,;-8.65,2.24,;-8.65,.7,;-7.32,-.07,;-7.32,-1.61,;-8.41,-2.69,;-7.32,-3.78,;-7.32,-5.32,;-6.23,-2.69,)| Show InChI InChI=1S/C26H29ClFN3O5/c1-14-12-31(22(13-35-14)16-7-19(32)8-16)25(33)17-9-20-24(23(10-17)34-2)36-26(29-20)30-21(11-28)15-4-3-5-18(27)6-15/h3-6,9-10,14,16,19,21-22,32H,7-8,11-13H2,1-2H3,(H,29,30)/t14-,16?,19?,21?,22-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.980	n/a	n/a	n/a	n/a	7.4	22
Bayer Pharma Aktiengesellschaft US Patent					Assay Description To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...				US Patent US9493472 (2016) BindingDB Entry DOI: 10.7270/Q2B56HPW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM254882 (US9493472, 5) Show SMILES COc1cc(cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)(C)OCC1CO |r| Show InChI InChI=1S/C24H27ClFN3O5/c1-24(2)13-29(17(11-30)12-33-24)22(31)15-8-18-21(20(9-15)32-3)34-23(27-18)28-19(10-26)14-5-4-6-16(25)7-14/h4-9,17,19,30H,10-13H2,1-3H3,(H,27,28)/t17?,19-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.10	n/a	n/a	n/a	n/a	7.4	22
Bayer Pharma Aktiengesellschaft US Patent					Assay Description To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...				US Patent US9493472 (2016) BindingDB Entry DOI: 10.7270/Q2B56HPW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM254907 (US9493472, 29 | US9493472, 30 | US9493472, 31) Show SMILES CCO[C@@H]1CC(CCO)N(C1)C(=O)c1cc(OC)c2oc(NC(CF)c3cccc(Cl)c3)nc2c1 |r| Show InChI InChI=1S/C25H29ClFN3O5/c1-3-34-19-12-18(7-8-31)30(14-19)24(32)16-10-20-23(22(11-16)33-2)35-25(28-20)29-21(13-27)15-5-4-6-17(26)9-15/h4-6,9-11,18-19,21,31H,3,7-8,12-14H2,1-2H3,(H,28,29)/t18?,19-,21?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.10	n/a	n/a	n/a	n/a	7.4	22
Bayer Pharma Aktiengesellschaft US Patent					Assay Description To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...				US Patent US9493472 (2016) BindingDB Entry DOI: 10.7270/Q2B56HPW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM254890 (US9493472, 13) Show SMILES COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)OCC1CCO Show InChI InChI=1S/C24H27ClFN3O5/c1-14-12-29(18(6-7-30)13-33-14)23(31)16-9-19-22(21(10-16)32-2)34-24(27-19)28-20(11-26)15-4-3-5-17(25)8-15/h3-5,8-10,14,18,20,30H,6-7,11-13H2,1-2H3,(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	US Patent	n/a	n/a	1.20	n/a	n/a	n/a	n/a	7.4	22
Bayer Pharma Aktiengesellschaft US Patent					Assay Description To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...				US Patent US9493472 (2016) BindingDB Entry DOI: 10.7270/Q2B56HPW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM254899 (US9493472, 21) Show SMILES COc1cc(cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)OCC1C1CC(O)C1 |r,wU:10.9,(-3.32,5.32,;-1.98,4.55,;-1.98,3.01,;-3.32,2.24,;-3.32,.7,;-1.98,-.07,;-.65,.7,;.82,.23,;1.72,1.47,;3.26,1.47,;4.03,.14,;3.26,-1.19,;4.03,-2.53,;5.57,.14,;6.34,1.47,;7.88,1.47,;8.65,.14,;7.88,-1.19,;8.65,-2.53,;6.34,-1.19,;.82,2.72,;-.65,2.24,;-4.65,-.07,;-4.65,-1.61,;-5.98,.7,;-5.98,2.24,;-7.32,3.01,;-7.32,4.55,;-8.65,2.24,;-8.65,.7,;-7.32,-.07,;-7.32,-1.61,;-8.41,-2.69,;-7.32,-3.78,;-7.32,-5.32,;-6.23,-2.69,)| Show InChI InChI=1S/C26H29ClFN3O5/c1-14-12-31(22(13-35-14)16-7-19(32)8-16)25(33)17-9-20-24(23(10-17)34-2)36-26(29-20)30-21(11-28)15-4-3-5-18(27)6-15/h3-6,9-10,14,16,19,21-22,32H,7-8,11-13H2,1-2H3,(H,29,30)/t14?,16?,19?,21-,22?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.40	n/a	n/a	n/a	n/a	7.4	22
Bayer Pharma Aktiengesellschaft US Patent					Assay Description To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...				US Patent US9493472 (2016) BindingDB Entry DOI: 10.7270/Q2B56HPW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM254898 (US9493472, 20) Show SMILES COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1C[C@@H](C)OC[C@H]1C1CC(O)C1 |r,wD:30.34,26.29,(-3.32,5.32,;-1.98,4.55,;-1.98,3.01,;-3.32,2.24,;-3.32,.7,;-1.98,-.07,;-.65,.7,;.82,.23,;1.72,1.47,;3.26,1.47,;4.03,.14,;3.26,-1.19,;4.03,-2.53,;5.57,.14,;6.34,1.47,;7.88,1.47,;8.65,.14,;7.88,-1.19,;8.65,-2.53,;6.34,-1.19,;.82,2.72,;-.65,2.24,;-4.65,-.07,;-4.65,-1.61,;-5.98,.7,;-5.98,2.24,;-7.32,3.01,;-7.32,4.55,;-8.65,2.24,;-8.65,.7,;-7.32,-.07,;-7.32,-1.61,;-8.41,-2.69,;-7.32,-3.78,;-7.32,-5.32,;-6.23,-2.69,)| Show InChI InChI=1S/C26H29ClFN3O5/c1-14-12-31(22(13-35-14)16-7-19(32)8-16)25(33)17-9-20-24(23(10-17)34-2)36-26(29-20)30-21(11-28)15-4-3-5-18(27)6-15/h3-6,9-10,14,16,19,21-22,32H,7-8,11-13H2,1-2H3,(H,29,30)/t14-,16?,19?,21?,22+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.40	n/a	n/a	n/a	n/a	7.4	22
Bayer Pharma Aktiengesellschaft US Patent					Assay Description To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...				US Patent US9493472 (2016) BindingDB Entry DOI: 10.7270/Q2B56HPW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM254900 (US9493472, 22) Show SMILES COc1cc(cc2nc(N[C@@H](CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)OCC1C1CC(O)C1 |r,wD:10.9,(-3.32,5.32,;-1.98,4.55,;-1.98,3.01,;-3.32,2.24,;-3.32,.7,;-1.98,-.07,;-.65,.7,;.82,.23,;1.72,1.47,;3.26,1.47,;4.03,.14,;3.26,-1.19,;4.03,-2.53,;5.57,.14,;6.34,1.47,;7.88,1.47,;8.65,.14,;7.88,-1.19,;8.65,-2.53,;6.34,-1.19,;.82,2.72,;-.65,2.24,;-4.65,-.07,;-4.65,-1.61,;-5.98,.7,;-5.98,2.24,;-7.32,3.01,;-7.32,4.55,;-8.65,2.24,;-8.65,.7,;-7.32,-.07,;-7.32,-1.61,;-8.41,-2.69,;-7.32,-3.78,;-7.32,-5.32,;-6.23,-2.69,)| Show InChI InChI=1S/C26H29ClFN3O5/c1-14-12-31(22(13-35-14)16-7-19(32)8-16)25(33)17-9-20-24(23(10-17)34-2)36-26(29-20)30-21(11-28)15-4-3-5-18(27)6-15/h3-6,9-10,14,16,19,21-22,32H,7-8,11-13H2,1-2H3,(H,29,30)/t14?,16?,19?,21-,22?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.60	n/a	n/a	n/a	n/a	7.4	22
Bayer Pharma Aktiengesellschaft US Patent					Assay Description To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...				US Patent US9493472 (2016) BindingDB Entry DOI: 10.7270/Q2B56HPW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM254881 (US9493472, 4 | US9493472, 6) Show SMILES COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)(C)OCC1CO Show InChI InChI=1S/C24H27ClFN3O5/c1-24(2)13-29(17(11-30)12-33-24)22(31)15-8-18-21(20(9-15)32-3)34-23(27-18)28-19(10-26)14-5-4-6-16(25)7-14/h4-9,17,19,30H,10-13H2,1-3H3,(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.70	n/a	n/a	n/a	n/a	7.4	22
Bayer Pharma Aktiengesellschaft US Patent					Assay Description To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...				US Patent US9493472 (2016) BindingDB Entry DOI: 10.7270/Q2B56HPW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM254901 (US9493472, 23) Show SMILES COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1CC2CCN2C(=O)C1C Show InChI InChI=1S/C24H24ClFN4O4/c1-13-22(31)29-7-6-17(29)12-30(13)23(32)15-9-18-21(20(10-15)33-2)34-24(27-18)28-19(11-26)14-4-3-5-16(25)8-14/h3-5,8-10,13,17,19H,6-7,11-12H2,1-2H3,(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.70	n/a	n/a	n/a	n/a	7.4	22
Bayer Pharma Aktiengesellschaft US Patent					Assay Description To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...				US Patent US9493472 (2016) BindingDB Entry DOI: 10.7270/Q2B56HPW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM254891 (US9493472, 14) Show SMILES COc1cc(cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)OC[C@H]1CCO |r| Show InChI InChI=1S/C24H27ClFN3O5/c1-14-12-29(18(6-7-30)13-33-14)23(31)16-9-19-22(21(10-16)32-2)34-24(27-19)28-20(11-26)15-4-3-5-17(25)8-15/h3-5,8-10,14,18,20,30H,6-7,11-13H2,1-2H3,(H,27,28)/t14?,18-,20-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	7.4	22
Bayer Pharma Aktiengesellschaft US Patent					Assay Description To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...				US Patent US9493472 (2016) BindingDB Entry DOI: 10.7270/Q2B56HPW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM254906 (US9493472, 28) Show SMILES CCO[C@@H]1CC(CO)N(C1)C(=O)c1cc(OC)c2oc(N[C@@H](CF)c3cccc(Cl)c3)nc2c1 |r| Show InChI InChI=1S/C24H27ClFN3O5/c1-3-33-18-10-17(13-30)29(12-18)23(31)15-8-19-22(21(9-15)32-2)34-24(27-19)28-20(11-26)14-5-4-6-16(25)7-14/h4-9,17-18,20,30H,3,10-13H2,1-2H3,(H,27,28)/t17?,18-,20+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.30	n/a	n/a	n/a	n/a	7.4	22
Bayer Pharma Aktiengesellschaft US Patent					Assay Description To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...				US Patent US9493472 (2016) BindingDB Entry DOI: 10.7270/Q2B56HPW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM254880 (US9493472, 3) Show SMILES COc1cc(cc2nc(N[C@@H](CF)c3cccc(Cl)c3)oc12)C(=O)N1CCC(O)C(C)C1 |r| Show InChI InChI=1S/C23H25ClFN3O4/c1-13-12-28(7-6-19(13)29)22(30)15-9-17-21(20(10-15)31-2)32-23(26-17)27-18(11-25)14-4-3-5-16(24)8-14/h3-5,8-10,13,18-19,29H,6-7,11-12H2,1-2H3,(H,26,27)/t13?,18-,19?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.40	n/a	n/a	n/a	n/a	7.4	22
Bayer Pharma Aktiengesellschaft US Patent					Assay Description To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...				US Patent US9493472 (2016) BindingDB Entry DOI: 10.7270/Q2B56HPW
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50531447 (CHEMBL4569909) Show SMILES COCCn1c2sc(Cc3nc[nH]c3C)c(C)c2c(=O)n(CCc2ccccc2)c1=O Show InChI InChI=1S/C23H26N4O3S/c1-15-19(13-18-16(2)24-14-25-18)31-22-20(15)21(28)26(23(29)27(22)11-12-30-3)10-9-17-7-5-4-6-8-17/h4-8,14H,9-13H2,1-3H3,(H,24,25)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharmaceuticals Curated by ChEMBL					Assay Description Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay				Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 BindingDB Entry DOI: 10.7270/Q24J0JKM
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM97722 (US8476267, 19) Show SMILES Nc1nc(NC2CCCN(C2)c2nc(cn3nc(cc23)C(O)=O)-c2ccc(Cl)cc2Cl)sc1C#N Show InChI InChI=1S/C22H18Cl2N8O2S/c23-11-3-4-13(14(24)6-11)16-10-32-17(7-15(30-32)21(33)34)20(28-16)31-5-1-2-12(9-31)27-22-29-19(26)18(8-25)35-22/h3-4,6-7,10,12H,1-2,5,9,26H2,(H,27,29)(H,33,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	30
Bayer Intellectual Property GmbH US Patent					Assay Description The inhibitory activity of active substance is determined in a biochemical assay.				US Patent US8476267 (2013) BindingDB Entry DOI: 10.7270/Q20863X0
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM254878 (US9493472, 1) Show SMILES COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1CCC(O)C(C)C1 Show InChI InChI=1S/C23H25ClFN3O4/c1-13-12-28(7-6-19(13)29)22(30)15-9-17-21(20(10-15)31-2)32-23(26-17)27-18(11-25)14-4-3-5-16(24)8-14/h3-5,8-10,13,18-19,29H,6-7,11-12H2,1-2H3,(H,26,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.20	n/a	n/a	n/a	n/a	7.4	22
Bayer Pharma Aktiengesellschaft US Patent					Assay Description To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...				US Patent US9493472 (2016) BindingDB Entry DOI: 10.7270/Q2B56HPW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM254903 (US9493472, 25) Show SMILES COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)(C)OC[C@H]1CCO |r| Show InChI InChI=1S/C25H29ClFN3O5/c1-25(2)14-30(18(7-8-31)13-34-25)23(32)16-10-19-22(21(11-16)33-3)35-24(28-19)29-20(12-27)15-5-4-6-17(26)9-15/h4-6,9-11,18,20,31H,7-8,12-14H2,1-3H3,(H,28,29)/t18-,20?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.30	n/a	n/a	n/a	n/a	7.4	22
Bayer Pharma Aktiengesellschaft US Patent					Assay Description To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...				US Patent US9493472 (2016) BindingDB Entry DOI: 10.7270/Q2B56HPW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM254902 (US9493472, 24) Show SMILES COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)OC[C@@H]1CC(O)=O |r| Show InChI InChI=1S/C24H25ClFN3O6/c1-13-11-29(17(12-34-13)9-21(30)31)23(32)15-7-18-22(20(8-15)33-2)35-24(27-18)28-19(10-26)14-4-3-5-16(25)6-14/h3-8,13,17,19H,9-12H2,1-2H3,(H,27,28)(H,30,31)/t13?,17-,19?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.40	n/a	n/a	n/a	n/a	7.4	22
Bayer Pharma Aktiengesellschaft US Patent					Assay Description To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...				US Patent US9493472 (2016) BindingDB Entry DOI: 10.7270/Q2B56HPW
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM97723 (US8476267, 24) Show SMILES Nc1nc(NCCNc2nc(cn3nc(cc23)C(=O)NCC(O)=O)-c2ccc(Cl)cc2Cl)sc1C#N Show InChI InChI=1S/C21H17Cl2N9O3S/c22-10-1-2-11(12(23)5-10)14-9-32-15(6-13(31-32)20(35)28-8-17(33)34)19(29-14)26-3-4-27-21-30-18(25)16(7-24)36-21/h1-2,5-6,9H,3-4,8,25H2,(H,26,29)(H,27,30)(H,28,35)(H,33,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	30
Bayer Intellectual Property GmbH US Patent					Assay Description The inhibitory activity of active substance is determined in a biochemical assay.				US Patent US8476267 (2013) BindingDB Entry DOI: 10.7270/Q20863X0
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM254907 (US9493472, 29 | US9493472, 30 | US9493472, 31) Show SMILES CCO[C@@H]1CC(CCO)N(C1)C(=O)c1cc(OC)c2oc(NC(CF)c3cccc(Cl)c3)nc2c1 |r| Show InChI InChI=1S/C25H29ClFN3O5/c1-3-34-19-12-18(7-8-31)30(14-19)24(32)16-10-20-23(22(11-16)33-2)35-25(28-20)29-21(13-27)15-5-4-6-17(26)9-15/h4-6,9-11,18-19,21,31H,3,7-8,12-14H2,1-2H3,(H,28,29)/t18?,19-,21?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.30	n/a	n/a	n/a	n/a	7.4	22
Bayer Pharma Aktiengesellschaft US Patent					Assay Description To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...				US Patent US9493472 (2016) BindingDB Entry DOI: 10.7270/Q2B56HPW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM254884 (US9493472, 7) Show SMILES COc1cc(cc2nc(N[C@@H](CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)OC[C@H]1C |r| Show InChI InChI=1S/C23H25ClFN3O4/c1-13-12-31-14(2)11-28(13)22(29)16-8-18-21(20(9-16)30-3)32-23(26-18)27-19(10-25)15-5-4-6-17(24)7-15/h4-9,13-14,19H,10-12H2,1-3H3,(H,26,27)/t13-,14?,19+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.30	n/a	n/a	n/a	n/a	7.4	22
Bayer Pharma Aktiengesellschaft US Patent					Assay Description To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...				US Patent US9493472 (2016) BindingDB Entry DOI: 10.7270/Q2B56HPW
					More data for this Ligand-Target Pair
Proteinase-activated receptor 1 (Homo sapiens (Human))	BDBM150313 (US8987248, 106) Show SMILES FC(F)(F)Oc1ccc(cc1)C1CC(CN(C1)C(=O)N1CCC(CC1)C#N)NC(=O)c1ccccc1 Show InChI InChI=1S/C26H27F3N4O3/c27-26(28,29)36-23-8-6-19(7-9-23)21-14-22(31-24(34)20-4-2-1-3-5-20)17-33(16-21)25(35)32-12-10-18(15-30)11-13-32/h1-9,18,21-22H,10-14,16-17H2,(H,31,34)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	7.05	n/a	n/a	n/a	n/a	7.5	25
Bayer Intellectual Property GmbH US Patent					Assay Description Platelet membranes are incubated with 12 nM [3H]haTRAP and test substance in different concentrations in a buffer (50 mM Tris pH 7.5, 10 mM magnesium...				US Patent US8987248 (2015) BindingDB Entry DOI: 10.7270/Q2QC027W
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM97721 (US8476267, 17) Show SMILES CCOC(=O)c1cc2c(nc(cn2n1)-c1ccc(Cl)cc1Cl)N1CCCC(C1)Nc1nc(N)c(s1)C(C)=O Show InChI InChI=1S/C25H25Cl2N7O3S/c1-3-37-24(36)18-10-20-23(30-19(12-34(20)32-18)16-7-6-14(26)9-17(16)27)33-8-4-5-15(11-33)29-25-31-22(28)21(38-25)13(2)35/h6-7,9-10,12,15H,3-5,8,11,28H2,1-2H3,(H,29,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	30
Bayer Intellectual Property GmbH US Patent					Assay Description The inhibitory activity of active substance is determined in a biochemical assay.				US Patent US8476267 (2013) BindingDB Entry DOI: 10.7270/Q20863X0
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50120247 (3-(2,4-Dioxo-3,4,7,8-tetrahydro-2H,5H-thiopyrano[4...) Show SMILES O=C(CCn1c2CCSCc2c(=O)[nH]c1=O)NCC(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C22H21N3O4S/c26-19(16-6-5-14-3-1-2-4-15(14)11-16)12-23-20(27)7-9-25-18-8-10-30-13-17(18)21(28)24-22(25)29/h1-6,11H,7-10,12-13H2,(H,23,27)(H,24,28,29)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	8.5	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Concentration of the compound required to inhibit human recombinant Poly (ADP-ribose) polymerase 1 was determined using doseresponse inhibition				Bioorg Med Chem Lett 12: 3187-90 (2002) BindingDB Entry DOI: 10.7270/Q2VX0FTT
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50531478 (CHEMBL4576817) Show SMILES COCCn1c2sc(Cc3c[nH]c(C)n3)c(C)c2c(=O)n(CCc2ccccc2)c1=O Show InChI InChI=1S/C23H26N4O3S/c1-15-19(13-18-14-24-16(2)25-18)31-22-20(15)21(28)26(23(29)27(22)11-12-30-3)10-9-17-7-5-4-6-8-17/h4-8,14H,9-13H2,1-3H3,(H,24,25)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.80	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharmaceuticals Curated by ChEMBL					Assay Description Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay				Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 BindingDB Entry DOI: 10.7270/Q24J0JKM
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM254881 (US9493472, 4 | US9493472, 6) Show SMILES COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)(C)OCC1CO Show InChI InChI=1S/C24H27ClFN3O5/c1-24(2)13-29(17(11-30)12-33-24)22(31)15-8-18-21(20(9-15)32-3)34-23(27-18)28-19(10-26)14-5-4-6-16(25)7-14/h4-9,17,19,30H,10-13H2,1-3H3,(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9.70	n/a	n/a	n/a	n/a	7.4	22
Bayer Pharma Aktiengesellschaft US Patent					Assay Description To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...				US Patent US9493472 (2016) BindingDB Entry DOI: 10.7270/Q2B56HPW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM254885 (US9493472, 8) Show SMILES COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)OC[C@H]1C |r| Show InChI InChI=1S/C23H25ClFN3O4/c1-13-12-31-14(2)11-28(13)22(29)16-8-18-21(20(9-16)30-3)32-23(26-18)27-19(10-25)15-5-4-6-17(24)7-15/h4-9,13-14,19H,10-12H2,1-3H3,(H,26,27)/t13-,14?,19?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	11	n/a	n/a	n/a	n/a	7.4	22
Bayer Pharma Aktiengesellschaft US Patent					Assay Description To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...				US Patent US9493472 (2016) BindingDB Entry DOI: 10.7270/Q2B56HPW
					More data for this Ligand-Target Pair
Proteinase-activated receptor 1 (Homo sapiens (Human))	BDBM150314 (US8987248, 115) Show SMILES FC(F)(F)Oc1ccc(cc1)C1CC(CN(C1)C(=O)c1ccncc1)NC(=O)c1ccccc1 Show InChI InChI=1S/C25H22F3N3O3/c26-25(27,28)34-22-8-6-17(7-9-22)20-14-21(30-23(32)18-4-2-1-3-5-18)16-31(15-20)24(33)19-10-12-29-13-11-19/h1-13,20-21H,14-16H2,(H,30,32)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	11.1	n/a	n/a	n/a	n/a	7.5	25
Bayer Intellectual Property GmbH US Patent					Assay Description Platelet membranes are incubated with 12 nM [3H]haTRAP and test substance in different concentrations in a buffer (50 mM Tris pH 7.5, 10 mM magnesium...				US Patent US8987248 (2015) BindingDB Entry DOI: 10.7270/Q2QC027W
					More data for this Ligand-Target Pair
Proteinase-activated receptor 1 (Homo sapiens (Human))	BDBM150322 (US8987248, 156) Show SMILES CCc1ccc(cc1)C1CC(CN(C1)C(=O)N1CCC(CC1)C#N)NC(=O)c1cccc(OC)c1 Show InChI InChI=1S/C28H34N4O3/c1-3-20-7-9-22(10-8-20)24-15-25(30-27(33)23-5-4-6-26(16-23)35-2)19-32(18-24)28(34)31-13-11-21(17-29)12-14-31/h4-10,16,21,24-25H,3,11-15,18-19H2,1-2H3,(H,30,33)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	11.1	n/a	n/a	n/a	n/a	7.5	25
Bayer Intellectual Property GmbH US Patent					Assay Description Platelet membranes are incubated with 12 nM [3H]haTRAP and test substance in different concentrations in a buffer (50 mM Tris pH 7.5, 10 mM magnesium...				US Patent US8987248 (2015) BindingDB Entry DOI: 10.7270/Q2QC027W
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50120246 (3-(2,4-Dioxo-3,4,7,8-tetrahydro-2H,5H-thiopyrano[4...) Show SMILES O=C(CCn1c2CCSCc2c(=O)[nH]c1=O)NCC(=O)c1ccc(cc1)N1CCCC1 Show InChI InChI=1S/C22H26N4O4S/c27-19(15-3-5-16(6-4-15)25-9-1-2-10-25)13-23-20(28)7-11-26-18-8-12-31-14-17(18)21(29)24-22(26)30/h3-6H,1-2,7-14H2,(H,23,28)(H,24,29,30)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibitory activity against human recombinant PARP-1				Bioorg Med Chem Lett 12: 3187-90 (2002) BindingDB Entry DOI: 10.7270/Q2VX0FTT
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50531452 (CHEMBL4521489) Show SMILES COCCn1c2sc(Cn3ccnc3)c(C)c2c(=O)n(CCc2ccccc2)c1=O Show InChI InChI=1S/C22H24N4O3S/c1-16-18(14-24-11-9-23-15-24)30-21-19(16)20(27)25(22(28)26(21)12-13-29-2)10-8-17-6-4-3-5-7-17/h3-7,9,11,15H,8,10,12-14H2,1-2H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharmaceuticals Curated by ChEMBL					Assay Description Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay				Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 BindingDB Entry DOI: 10.7270/Q24J0JKM
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50120236 (3-(2,4-Dioxo-3,4,7,8-tetrahydro-2H,5H-thiopyrano[4...) Show SMILES O=C(CCn1c2CCSCc2c(=O)[nH]c1=O)NCC(=O)c1ccc(cc1)-c1cccnc1 Show InChI InChI=1S/C23H22N4O4S/c28-20(16-5-3-15(4-6-16)17-2-1-9-24-12-17)13-25-21(29)7-10-27-19-8-11-32-14-18(19)22(30)26-23(27)31/h1-6,9,12H,7-8,10-11,13-14H2,(H,25,29)(H,26,30,31)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibitory activity against human recombinant PARP-1				Bioorg Med Chem Lett 12: 3187-90 (2002) BindingDB Entry DOI: 10.7270/Q2VX0FTT
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50531434 (CHEMBL4458223) Show SMILES COCCn1c2sc(C(O)C3CC3)c(C)c2c(=O)n(CCc2ccccc2)c1=O Show InChI InChI=1S/C22H26N2O4S/c1-14-17-20(26)23(11-10-15-6-4-3-5-7-15)22(27)24(12-13-28-2)21(17)29-19(14)18(25)16-8-9-16/h3-7,16,18,25H,8-13H2,1-2H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharmaceuticals Curated by ChEMBL					Assay Description Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay				Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 BindingDB Entry DOI: 10.7270/Q24J0JKM
					More data for this Ligand-Target Pair

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