Compile Data Set for Download or QSAR

Found 2979 hits with Last Name = 'schirok' and Initial = 'h'   

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
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM228279 (US9555022, Example 02.17) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)Cc2ccc(F)cc2)cc1)C(=O)N1CC2(COC2)C1 Show InChI InChI=1S/C33H29FN6O4/c1-43-28-15-23(31(42)39-17-33(18-39)19-44-20-33)6-12-27(28)36-32-37-29-13-7-24(16-40(29)38-32)22-4-10-26(11-5-22)35-30(41)14-21-2-8-25(34)9-3-21/h2-13,15-16H,14,17-20H2,1H3,(H,35,41)(H,36,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM228278 (US9555022, Example 02.16) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)Cc2ccc(F)cc2)cc1)C(=O)N1C[C@@H]2C[C@H]1CO2 |r,TLB:35:37:43.42:40| Show InChI InChI=1S/C33H29FN6O4/c1-43-29-15-22(32(42)39-18-27-16-26(39)19-44-27)6-12-28(29)36-33-37-30-13-7-23(17-40(30)38-33)21-4-10-25(11-5-21)35-31(41)14-20-2-8-24(34)9-3-20/h2-13,15,17,26-27H,14,16,18-19H2,1H3,(H,35,41)(H,36,38)/t26-,27-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.150	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50542581 (CHEMBL4642174) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnc2c(NCCC(F)(F)F)nc(Cc3ccccc3)cn12 Show InChI InChI=1S/C27H26F3N5O/c1-17-13-19(7-10-22(17)26(36)34-20-8-9-20)23-15-32-25-24(31-12-11-27(28,29)30)33-21(16-35(23)25)14-18-5-3-2-4-6-18/h2-7,10,13,15-16,20H,8-9,11-12,14H2,1H3,(H,31,33)(H,34,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM228270 (US9555022, Example 02.09) Show SMILES Fc1ccc(CC(=O)Nc2ccc(cc2)-c2ccc3nc(Nc4ccc(cc4OCC(F)(F)F)C(=O)N4CCOCC4)nn3c2)cc1 Show InChI InChI=1S/C33H28F4N6O4/c34-25-7-1-21(2-8-25)17-30(44)38-26-9-3-22(4-10-26)24-6-12-29-40-32(41-43(29)19-24)39-27-11-5-23(18-28(27)47-20-33(35,36)37)31(45)42-13-15-46-16-14-42/h1-12,18-19H,13-17,20H2,(H,38,44)(H,39,41)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM227802 (US10047096, 65 | rac-4-[(2-Fluoro-5-hydroxy-4-meth...) Show SMILES Cc1cc(F)c(Nc2ccnc3Nc4ccc(CN5CCC(O)C5)cc4NC(=O)c23)cc1O Show InChI InChI=1S/C24H24FN5O3/c1-13-8-16(25)19(10-21(13)32)27-18-4-6-26-23-22(18)24(33)29-20-9-14(2-3-17(20)28-23)11-30-7-5-15(31)12-30/h2-4,6,8-10,15,31-32H,5,7,11-12H2,1H3,(H,29,33)(H2,26,27,28)	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	0.246	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description The kinase used was a recombinant fusion protein composed of N-terminal GST and a C-terminal fragment of human KDR (amino acids D807-V1356), expresse...				US Patent US10047096 (2018) BindingDB Entry DOI: 10.7270/Q23R0VW4
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM258444 (US9512130, 2) Show SMILES COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F Show InChI InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)19-13-34-25-18(33-10-9-27(30,31)32)12-22(36-37(19)25)40-21-8-7-20(39-2)23(28)24(21)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	0.25	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of MPS1 in human HeLa cells assessed as reduction in spindle assembly checkpoint incubated for 4 hrs by p-histone H3/Hoechst 33342 stainin...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM227931 (US10047096, 192 | trans-Ethyl 3-[({4-[(2-fluoro-5-...) Show SMILES CCOC(=O)[C@H]1C[C@@H](C1)NCc1ccc2Nc3nccc(Nc4cc(O)c(C)cc4F)c3C(=O)Nc2c1 |r,wU:7.9,wD:5.4,(10.32,4.14,;10.32,2.6,;8.99,1.83,;8.99,.29,;10.32,-.48,;7.65,-.48,;6.17,-.09,;5.77,-1.57,;7.26,-1.97,;4.43,-2.34,;3.66,-3.68,;2.12,-3.68,;1.46,-5.06,;-.08,-5.18,;-.95,-3.91,;-2.45,-4.25,;-3.65,-3.29,;-4.99,-4.06,;-6.32,-3.29,;-6.32,-1.75,;-4.99,-.98,;-4.99,.56,;-6.32,1.33,;-6.32,2.87,;-7.65,3.64,;-7.65,5.18,;-8.99,2.87,;-10.32,3.64,;-8.99,1.33,;-7.65,.56,;-7.65,-.98,;-3.65,-1.75,;-2.45,-.79,;-2.85,.7,;-.95,-1.13,;-.28,-2.52,;1.26,-2.41,)| Show InChI InChI=1S/C27H28FN5O4/c1-3-37-27(36)16-10-17(11-16)30-13-15-4-5-19-22(9-15)33-26(35)24-20(6-7-29-25(24)32-19)31-21-12-23(34)14(2)8-18(21)28/h4-9,12,16-17,30,34H,3,10-11,13H2,1-2H3,(H,33,35)(H2,29,31,32)/t16-,17-	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	0.274	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description The kinase used was a recombinant fusion protein composed of N-terminal GST and a C-terminal fragment of human KDR (amino acids D807-V1356), expresse...				US Patent US10047096 (2018) BindingDB Entry DOI: 10.7270/Q23R0VW4
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM227801 (4-[(2-Fluoro-5-hydroxy-4-methylphenyl)amino]-8-{[(...) Show SMILES Cc1cc(F)c(Nc2ccnc3Nc4ccc(CN5C[C@H](O)C[C@H]5CO)cc4NC(=O)c23)cc1O |r| Show InChI InChI=1S/C25H26FN5O4/c1-13-6-17(26)20(9-22(13)34)28-19-4-5-27-24-23(19)25(35)30-21-7-14(2-3-18(21)29-24)10-31-11-16(33)8-15(31)12-32/h2-7,9,15-16,32-34H,8,10-12H2,1H3,(H,30,35)(H2,27,28,29)/t15-,16+/m0/s1	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	0.287	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description The kinase used was a recombinant fusion protein composed of N-terminal GST and a C-terminal fragment of human KDR (amino acids D807-V1356), expresse...				US Patent US10047096 (2018) BindingDB Entry DOI: 10.7270/Q23R0VW4
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM246227 (US10183932, Example 135 | US9434690, 132 | US94346...) Show SMILES COc1cn(C(CC2CCC(O)CC2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N |(-6.67,,;-5.33,.77,;-4,,;-2.67,.77,;-1.33,,;,.77,;,2.31,;1.33,3.08,;2.67,2.31,;4,3.08,;4,4.62,;5.33,5.39,;2.67,5.39,;1.33,4.62,;1.33,,;1.33,-1.54,;2.67,.77,;4,,;4,-1.54,;5.33,-2.31,;6.67,-1.54,;6.67,,;5.33,.77,;8,-2.31,;9.34,-1.54,;8,-3.85,;-1.33,-1.54,;,-2.31,;-2.67,-2.31,;-4,-1.54,;-5.33,-2.31,;-6.67,-1.54,;-8,-2.31,;-9.34,-1.54,;-8,-3.85,;-6.67,-4.62,;-5.33,-3.85,;-4,-4.62,;-2.67,-5.39,)| Show InChI InChI=1S/C29H28ClN3O6/c1-39-26-16-33(27(35)14-24(26)23-13-20(30)7-4-19(23)15-31)25(12-17-2-10-22(34)11-3-17)28(36)32-21-8-5-18(6-9-21)29(37)38/h4-9,13-14,16-17,22,25,34H,2-3,10-12H2,1H3,(H,32,36)(H,37,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description To determine the factor XIa inhibition of the substances according to the invention, a biochemical test system is used which utilizes the reaction of...				US Patent US10183932 (2019) BindingDB Entry DOI: 10.7270/Q23T9K99
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM246227 (US10183932, Example 135 | US9434690, 132 | US94346...) Show SMILES COc1cn(C(CC2CCC(O)CC2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N |(-6.67,,;-5.33,.77,;-4,,;-2.67,.77,;-1.33,,;,.77,;,2.31,;1.33,3.08,;2.67,2.31,;4,3.08,;4,4.62,;5.33,5.39,;2.67,5.39,;1.33,4.62,;1.33,,;1.33,-1.54,;2.67,.77,;4,,;4,-1.54,;5.33,-2.31,;6.67,-1.54,;6.67,,;5.33,.77,;8,-2.31,;9.34,-1.54,;8,-3.85,;-1.33,-1.54,;,-2.31,;-2.67,-2.31,;-4,-1.54,;-5.33,-2.31,;-6.67,-1.54,;-8,-2.31,;-9.34,-1.54,;-8,-3.85,;-6.67,-4.62,;-5.33,-3.85,;-4,-4.62,;-2.67,-5.39,)| Show InChI InChI=1S/C29H28ClN3O6/c1-39-26-16-33(27(35)14-24(26)23-13-20(30)7-4-19(23)15-31)25(12-17-2-10-22(34)11-3-17)28(36)32-21-8-5-18(6-9-21)29(37)38/h4-9,13-14,16-17,22,25,34H,2-3,10-12H2,1H3,(H,32,36)(H,37,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...				US Patent US9822102 (2017) BindingDB Entry DOI: 10.7270/Q2FN18G5
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM246227 (US10183932, Example 135 | US9434690, 132 | US94346...) Show SMILES COc1cn(C(CC2CCC(O)CC2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N |(-6.67,,;-5.33,.77,;-4,,;-2.67,.77,;-1.33,,;,.77,;,2.31,;1.33,3.08,;2.67,2.31,;4,3.08,;4,4.62,;5.33,5.39,;2.67,5.39,;1.33,4.62,;1.33,,;1.33,-1.54,;2.67,.77,;4,,;4,-1.54,;5.33,-2.31,;6.67,-1.54,;6.67,,;5.33,.77,;8,-2.31,;9.34,-1.54,;8,-3.85,;-1.33,-1.54,;,-2.31,;-2.67,-2.31,;-4,-1.54,;-5.33,-2.31,;-6.67,-1.54,;-8,-2.31,;-9.34,-1.54,;-8,-3.85,;-6.67,-4.62,;-5.33,-3.85,;-4,-4.62,;-2.67,-5.39,)| Show InChI InChI=1S/C29H28ClN3O6/c1-39-26-16-33(27(35)14-24(26)23-13-20(30)7-4-19(23)15-31)25(12-17-2-10-22(34)11-3-17)28(36)32-21-8-5-18(6-9-21)29(37)38/h4-9,13-14,16-17,22,25,34H,2-3,10-12H2,1H3,(H,32,36)(H,37,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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	25
Bayer Pharma Aktiengesellschaft US Patent					Assay Description Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...				US Patent US9434690 (2016) BindingDB Entry DOI: 10.7270/Q2K936FF
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50542592 (CHEMBL4645348) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnc2c(NC[C@H]3C[C@@](C)(O)C3)cc(Oc3cccnc3)nn12 |r,wU:22.25,20.21,(40.14,-23.11,;39.36,-21.78,;37.82,-21.79,;37.05,-20.46,;37.81,-19.13,;39.34,-19.12,;40.12,-20.45,;41.66,-20.44,;42.44,-21.77,;42.43,-19.1,;43.97,-19.09,;45.3,-19.85,;45.3,-18.31,;35.51,-20.47,;34.6,-19.23,;33.13,-19.71,;33.14,-21.25,;32.01,-22.27,;30.54,-21.8,;29.4,-22.83,;27.93,-22.36,;26.56,-23.06,;25.86,-21.68,;24.36,-22.08,;24.76,-20.59,;27.24,-20.99,;32.33,-23.78,;33.79,-24.25,;34.11,-25.76,;32.97,-26.79,;31.51,-26.31,;30.36,-27.35,;30.69,-28.85,;32.16,-29.33,;33.3,-28.29,;34.94,-23.22,;34.61,-21.72,)| Show InChI InChI=1S/C28H30N6O3/c1-17-10-19(5-8-22(17)27(35)32-20-6-7-20)24-16-31-26-23(30-14-18-12-28(2,36)13-18)11-25(33-34(24)26)37-21-4-3-9-29-15-21/h3-5,8-11,15-16,18,20,30,36H,6-7,12-14H2,1-2H3,(H,32,35)/t18-,28+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM259464 (US9512126, 1) Show SMILES COc1ccc(cc1F)C(=C)c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1 Show InChI InChI=1S/C29H27F4N5O2/c1-16-12-19(4-8-21(16)28(39)36-20-6-7-20)25-15-35-27-24(34-11-10-29(31,32)33)14-23(37-38(25)27)17(2)18-5-9-26(40-3)22(30)13-18/h4-5,8-9,12-15,20,34H,2,6-7,10-11H2,1,3H3,(H,36,39)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of MPS1 in human HeLa cells assessed as reduction in spindle assembly checkpoint incubated for 4 hrs by p-histone H3/Hoechst 33342 stainin...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM227926 (4-[(2-Fluoro-5-hydroxy-4-methylphenyl)amino]-8-{[(...) Show SMILES Cc1cc(F)c(Nc2ccnc3Nc4ccc(CNC5CC(O)C5)cc4NC(=O)c23)cc1O |(-9.65,3.64,;-8.32,2.87,;-8.32,1.33,;-6.99,.56,;-6.99,-.98,;-5.65,1.33,;-4.32,.56,;-4.32,-.98,;-5.65,-1.75,;-5.65,-3.29,;-4.32,-4.06,;-2.99,-3.29,;-1.78,-4.25,;-.28,-3.91,;.59,-5.18,;2.12,-5.06,;2.79,-3.68,;4.33,-3.68,;5.1,-2.34,;6.43,-1.57,;7.92,-1.97,;8.32,-.48,;9.65,.29,;6.83,-.09,;1.92,-2.41,;.39,-2.52,;-.28,-1.13,;-1.78,-.79,;-2.18,.7,;-2.99,-1.75,;-5.65,2.87,;-6.99,3.64,;-6.99,5.18,)| Show InChI InChI=1S/C24H24FN5O3/c1-12-6-16(25)19(10-21(12)32)28-18-4-5-26-23-22(18)24(33)30-20-7-13(2-3-17(20)29-23)11-27-14-8-15(31)9-14/h2-7,10,14-15,27,31-32H,8-9,11H2,1H3,(H,30,33)(H2,26,28,29)	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	0.325	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description The kinase used was a recombinant fusion protein composed of N-terminal GST and a C-terminal fragment of human KDR (amino acids D807-V1356), expresse...				US Patent US10047096 (2018) BindingDB Entry DOI: 10.7270/Q23R0VW4
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM227794 (US10047096, 57 | rac-1-({4-[(2-Fluoro-5-hydroxy-4-...) Show SMILES Cc1cc(F)c(Nc2ccnc3Nc4ccc(CN5CCCC(C5)C(N)=O)cc4NC(=O)c23)cc1O Show InChI InChI=1S/C26H27FN6O3/c1-14-9-17(27)20(11-22(14)34)30-19-6-7-29-25-23(19)26(36)32-21-10-15(4-5-18(21)31-25)12-33-8-2-3-16(13-33)24(28)35/h4-7,9-11,16,34H,2-3,8,12-13H2,1H3,(H2,28,35)(H,32,36)(H2,29,30,31)	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	0.330	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description The kinase used was a recombinant fusion protein composed of N-terminal GST and a C-terminal fragment of human KDR (amino acids D807-V1356), expresse...				US Patent US10047096 (2018) BindingDB Entry DOI: 10.7270/Q23R0VW4
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM227785 (4-[(2-Fluoro-5-hydroxy-4-methylphenyl)amino]-8-[(i...) Show SMILES CC(C)NCc1ccc2Nc3nccc(Nc4cc(O)c(C)cc4F)c3C(=O)Nc2c1 Show InChI InChI=1S/C23H24FN5O2/c1-12(2)26-11-14-4-5-16-19(9-14)29-23(31)21-17(6-7-25-22(21)28-16)27-18-10-20(30)13(3)8-15(18)24/h4-10,12,26,30H,11H2,1-3H3,(H,29,31)(H2,25,27,28)	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	0.363	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description The kinase used was a recombinant fusion protein composed of N-terminal GST and a C-terminal fragment of human KDR (amino acids D807-V1356), expresse...				US Patent US10047096 (2018) BindingDB Entry DOI: 10.7270/Q23R0VW4
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM227814 (4-[(2-Fluoro-5-hydroxy-4-methylphenyl)amino]-8-{[(...) Show SMILES Cc1cc(F)c(Nc2ccnc3Nc4ccc(CN[C@H]5CC[C@H](O)CC5)cc4NC(=O)c23)cc1O |r,wU:22.22,wD:19.18,(-10.46,3.64,;-9.12,2.87,;-9.12,1.33,;-7.79,.56,;-7.79,-.98,;-6.46,1.33,;-5.12,.56,;-5.12,-.98,;-6.46,-1.75,;-6.46,-3.29,;-5.12,-4.06,;-3.79,-3.29,;-2.59,-4.25,;-1.08,-3.91,;-.22,-5.18,;1.32,-5.06,;1.99,-3.68,;3.53,-3.68,;4.3,-2.34,;5.84,-2.34,;6.61,-3.68,;8.15,-3.68,;8.92,-2.34,;10.46,-2.34,;8.15,-1.01,;6.61,-1.01,;1.12,-2.4,;-.42,-2.52,;-1.08,-1.13,;-2.59,-.79,;-2.98,.7,;-3.79,-1.75,;-6.46,2.87,;-7.79,3.64,;-7.79,5.18,)| Show InChI InChI=1S/C26H28FN5O3/c1-14-10-18(27)21(12-23(14)34)30-20-8-9-28-25-24(20)26(35)32-22-11-15(2-7-19(22)31-25)13-29-16-3-5-17(33)6-4-16/h2,7-12,16-17,29,33-34H,3-6,13H2,1H3,(H,32,35)(H2,28,30,31)/t16-,17-	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	0.372	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description The kinase used was a recombinant fusion protein composed of N-terminal GST and a C-terminal fragment of human KDR (amino acids D807-V1356), expresse...				US Patent US10047096 (2018) BindingDB Entry DOI: 10.7270/Q23R0VW4
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM227902 (4-[(2-Fluoro-5-hydroxy-4-methylphenyl)amino]-8-{[4...) Show SMILES Cc1cc(F)c(Nc2ccnc3Nc4ccc(CN5CCC(CCO)CC5)cc4NC(=O)c23)cc1O Show InChI InChI=1S/C27H30FN5O3/c1-16-12-19(28)22(14-24(16)35)30-21-4-8-29-26-25(21)27(36)32-23-13-18(2-3-20(23)31-26)15-33-9-5-17(6-10-33)7-11-34/h2-4,8,12-14,17,34-35H,5-7,9-11,15H2,1H3,(H,32,36)(H2,29,30,31)	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	0.388	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description The kinase used was a recombinant fusion protein composed of N-terminal GST and a C-terminal fragment of human KDR (amino acids D807-V1356), expresse...				US Patent US10047096 (2018) BindingDB Entry DOI: 10.7270/Q23R0VW4
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM227786 (8-{[Ethyl(methyl)amino]methyl}-4-[(2-fluoro-5-hydr...) Show SMILES CCN(C)Cc1ccc2Nc3nccc(Nc4cc(O)c(C)cc4F)c3C(=O)Nc2c1 Show InChI InChI=1S/C23H24FN5O2/c1-4-29(3)12-14-5-6-16-19(10-14)28-23(31)21-17(7-8-25-22(21)27-16)26-18-11-20(30)13(2)9-15(18)24/h5-11,30H,4,12H2,1-3H3,(H,28,31)(H2,25,26,27)	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	0.388	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description The kinase used was a recombinant fusion protein composed of N-terminal GST and a C-terminal fragment of human KDR (amino acids D807-V1356), expresse...				US Patent US10047096 (2018) BindingDB Entry DOI: 10.7270/Q23R0VW4
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM227799 (US10047096, 62 | rac-4-[(2-Fluoro-5-hydroxy-4-meth...) Show SMILES Cc1cc(F)c(Nc2ccnc3Nc4ccc(CN5CCCC(O)CC5)cc4NC(=O)c23)cc1O Show InChI InChI=1S/C26H28FN5O3/c1-15-11-18(27)21(13-23(15)34)29-20-6-8-28-25-24(20)26(35)31-22-12-16(4-5-19(22)30-25)14-32-9-2-3-17(33)7-10-32/h4-6,8,11-13,17,33-34H,2-3,7,9-10,14H2,1H3,(H,31,35)(H2,28,29,30)	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	0.394	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description The kinase used was a recombinant fusion protein composed of N-terminal GST and a C-terminal fragment of human KDR (amino acids D807-V1356), expresse...				US Patent US10047096 (2018) BindingDB Entry DOI: 10.7270/Q23R0VW4
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50542591 (CHEMBL4640247) Show SMILES COc1ccc(Oc2cc(NCCC(F)(F)F)n3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)c3n2)c(F)c1F Show InChI InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)18-13-34-37-21(33-10-9-27(30,31)32)12-22(36-25(18)37)40-20-8-7-19(39-2)23(28)24(20)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of MPS1 in human HeLa cells assessed as reduction in spindle assembly checkpoint incubated for 4 hrs by p-histone H3/Hoechst 33342 stainin...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM227765 (8-[(Diethylamino)methyl]-4-[(2-fluoro-5-hydroxy-4-...) Show SMILES CCN(CC)Cc1ccc2Nc3nccc(Nc4cc(O)c(C)cc4F)c3C(=O)Nc2c1 Show InChI InChI=1S/C24H26FN5O2/c1-4-30(5-2)13-15-6-7-17-20(11-15)29-24(32)22-18(8-9-26-23(22)28-17)27-19-12-21(31)14(3)10-16(19)25/h6-12,31H,4-5,13H2,1-3H3,(H,29,32)(H2,26,27,28)	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	0.401	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description The kinase used was a recombinant fusion protein composed of N-terminal GST and a C-terminal fragment of human KDR (amino acids D807-V1356), expresse...				US Patent US10047096 (2018) BindingDB Entry DOI: 10.7270/Q23R0VW4
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM227906 (4-[(2-Fluoro-5-hydroxy-4-methylphenyl)amino]-8-{[(...) Show SMILES Cc1cc(F)c(Nc2ccnc3Nc4ccc(CNCCO)cc4NC(=O)c23)cc1O Show InChI InChI=1S/C22H22FN5O3/c1-12-8-14(23)17(10-19(12)30)26-16-4-5-25-21-20(16)22(31)28-18-9-13(11-24-6-7-29)2-3-15(18)27-21/h2-5,8-10,24,29-30H,6-7,11H2,1H3,(H,28,31)(H2,25,26,27)	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	0.407	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description The kinase used was a recombinant fusion protein composed of N-terminal GST and a C-terminal fragment of human KDR (amino acids D807-V1356), expresse...				US Patent US10047096 (2018) BindingDB Entry DOI: 10.7270/Q23R0VW4
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM227930 (US10047096, 191 | cis-Ethyl 3-[({4-[(2-fluoro-5-hy...) Show SMILES CCOC(=O)[C@@H]1C[C@@H](C1)NCc1ccc2Nc3nccc(Nc4cc(O)c(C)cc4F)c3C(=O)Nc2c1 |r,wU:7.9,5.4,(10.32,4.14,;10.32,2.6,;8.99,1.83,;8.99,.29,;10.32,-.48,;7.65,-.48,;6.17,-.09,;5.77,-1.57,;7.26,-1.97,;4.43,-2.34,;3.66,-3.68,;2.12,-3.68,;1.46,-5.06,;-.08,-5.18,;-.95,-3.91,;-2.45,-4.25,;-3.65,-3.29,;-4.99,-4.06,;-6.32,-3.29,;-6.32,-1.75,;-4.99,-.98,;-4.99,.56,;-6.32,1.33,;-6.32,2.87,;-7.65,3.64,;-7.65,5.18,;-8.99,2.87,;-10.32,3.64,;-8.99,1.33,;-7.65,.56,;-7.65,-.98,;-3.65,-1.75,;-2.45,-.79,;-2.85,.7,;-.95,-1.13,;-.28,-2.52,;1.26,-2.41,)| Show InChI InChI=1S/C27H28FN5O4/c1-3-37-27(36)16-10-17(11-16)30-13-15-4-5-19-22(9-15)33-26(35)24-20(6-7-29-25(24)32-19)31-21-12-23(34)14(2)8-18(21)28/h4-9,12,16-17,30,34H,3,10-11,13H2,1-2H3,(H,33,35)(H2,29,31,32)/t16-,17+	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	0.419	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description The kinase used was a recombinant fusion protein composed of N-terminal GST and a C-terminal fragment of human KDR (amino acids D807-V1356), expresse...				US Patent US10047096 (2018) BindingDB Entry DOI: 10.7270/Q23R0VW4
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM227816 (8-{[(1,3-Dihydroxypropan-2-yl)amino]methyl}-4-[(2-...) Show SMILES Cc1cc(F)c(Nc2ccnc3Nc4ccc(CNC(CO)CO)cc4NC(=O)c23)cc1O Show InChI InChI=1S/C23H24FN5O4/c1-12-6-15(24)18(8-20(12)32)27-17-4-5-25-22-21(17)23(33)29-19-7-13(2-3-16(19)28-22)9-26-14(10-30)11-31/h2-8,14,26,30-32H,9-11H2,1H3,(H,29,33)(H2,25,27,28)	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	0.429	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description The kinase used was a recombinant fusion protein composed of N-terminal GST and a C-terminal fragment of human KDR (amino acids D807-V1356), expresse...				US Patent US10047096 (2018) BindingDB Entry DOI: 10.7270/Q23R0VW4
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM227796 (4-[(2-Fluoro-5-hydroxy-4-methylphenyl)amino]-8-[(3...) Show SMILES CC1CCN(Cc2ccc3Nc4nccc(Nc5cc(O)c(C)cc5F)c4C(=O)Nc3c2)CC1O Show InChI InChI=1S/C26H28FN5O3/c1-14-6-8-32(13-23(14)34)12-16-3-4-18-21(10-16)31-26(35)24-19(5-7-28-25(24)30-18)29-20-11-22(33)15(2)9-17(20)27/h3-5,7,9-11,14,23,33-34H,6,8,12-13H2,1-2H3,(H,31,35)(H2,28,29,30)	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	0.432	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description The kinase used was a recombinant fusion protein composed of N-terminal GST and a C-terminal fragment of human KDR (amino acids D807-V1356), expresse...				US Patent US10047096 (2018) BindingDB Entry DOI: 10.7270/Q23R0VW4
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM227768 (8-[(Ethylamino)methyl]-4-[(2-fluoro-5-hydroxy-4-me...) Show SMILES CCNCc1ccc2Nc3nccc(Nc4cc(O)c(C)cc4F)c3C(=O)Nc2c1 Show InChI InChI=1S/C22H22FN5O2/c1-3-24-11-13-4-5-15-18(9-13)28-22(30)20-16(6-7-25-21(20)27-15)26-17-10-19(29)12(2)8-14(17)23/h4-10,24,29H,3,11H2,1-2H3,(H,28,30)(H2,25,26,27)	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	0.448	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description The kinase used was a recombinant fusion protein composed of N-terminal GST and a C-terminal fragment of human KDR (amino acids D807-V1356), expresse...				US Patent US10047096 (2018) BindingDB Entry DOI: 10.7270/Q23R0VW4
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM227812 (4-[(2-Fluoro-5-hydroxy-4-methylphenyl)amino]-8-({[...) Show SMILES Cc1cc(F)c(Nc2ccnc3Nc4ccc(CNCCc5ccncc5)cc4NC(=O)c23)cc1O Show InChI InChI=1S/C27H25FN6O2/c1-16-12-19(28)22(14-24(16)35)32-21-7-11-31-26-25(21)27(36)34-23-13-18(2-3-20(23)33-26)15-30-10-6-17-4-8-29-9-5-17/h2-5,7-9,11-14,30,35H,6,10,15H2,1H3,(H,34,36)(H2,31,32,33)	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	0.459	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description The kinase used was a recombinant fusion protein composed of N-terminal GST and a C-terminal fragment of human KDR (amino acids D807-V1356), expresse...				US Patent US10047096 (2018) BindingDB Entry DOI: 10.7270/Q23R0VW4
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM227771 (8-[(Cyclopentylamino)methyl]-4-[(2-fluoro-5-hydrox...) Show SMILES Cc1cc(F)c(Nc2ccnc3Nc4ccc(CNC5CCCC5)cc4NC(=O)c23)cc1O Show InChI InChI=1S/C25H26FN5O2/c1-14-10-17(26)20(12-22(14)32)29-19-8-9-27-24-23(19)25(33)31-21-11-15(6-7-18(21)30-24)13-28-16-4-2-3-5-16/h6-12,16,28,32H,2-5,13H2,1H3,(H,31,33)(H2,27,29,30)	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	0.472	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description The kinase used was a recombinant fusion protein composed of N-terminal GST and a C-terminal fragment of human KDR (amino acids D807-V1356), expresse...				US Patent US10047096 (2018) BindingDB Entry DOI: 10.7270/Q23R0VW4
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM227792 (8-{[Ethyl(2-methoxyethyl)amino]methyl}-4-[(2-fluor...) Show SMILES CCN(CCOC)Cc1ccc2Nc3nccc(Nc4cc(O)c(C)cc4F)c3C(=O)Nc2c1 Show InChI InChI=1S/C25H28FN5O3/c1-4-31(9-10-34-3)14-16-5-6-18-21(12-16)30-25(33)23-19(7-8-27-24(23)29-18)28-20-13-22(32)15(2)11-17(20)26/h5-8,11-13,32H,4,9-10,14H2,1-3H3,(H,30,33)(H2,27,28,29)	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	0.473	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description The kinase used was a recombinant fusion protein composed of N-terminal GST and a C-terminal fragment of human KDR (amino acids D807-V1356), expresse...				US Patent US10047096 (2018) BindingDB Entry DOI: 10.7270/Q23R0VW4
					More data for this Ligand-Target Pair
Platelet-derived growth factor receptor beta (Homo sapiens (Human))	BDBM227812 (4-[(2-Fluoro-5-hydroxy-4-methylphenyl)amino]-8-({[...) Show SMILES Cc1cc(F)c(Nc2ccnc3Nc4ccc(CNCCc5ccncc5)cc4NC(=O)c23)cc1O Show InChI InChI=1S/C27H25FN6O2/c1-16-12-19(28)22(14-24(16)35)32-21-7-11-31-26-25(21)27(36)34-23-13-18(2-3-20(23)33-26)15-30-10-6-17-4-8-29-9-5-17/h2-5,7-9,11-14,30,35H,6,10,15H2,1H3,(H,34,36)(H2,31,32,33)	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	0.475	n/a	n/a	n/a	n/a	7.5	22
Bayer Pharma Aktiengesellschaft US Patent					Assay Description The kinase used was a recombinant fusion protein composed of N-terminal GST and a C-terminal fragment of human PDGFRβ (amino acids R561-L1106), expr...				US Patent US10047096 (2018) BindingDB Entry DOI: 10.7270/Q23R0VW4
					More data for this Ligand-Target Pair
Platelet-derived growth factor receptor beta (Homo sapiens (Human))	BDBM227786 (8-{[Ethyl(methyl)amino]methyl}-4-[(2-fluoro-5-hydr...) Show SMILES CCN(C)Cc1ccc2Nc3nccc(Nc4cc(O)c(C)cc4F)c3C(=O)Nc2c1 Show InChI InChI=1S/C23H24FN5O2/c1-4-29(3)12-14-5-6-16-19(10-14)28-23(31)21-17(7-8-25-22(21)27-16)26-18-11-20(30)13(2)9-15(18)24/h5-11,30H,4,12H2,1-3H3,(H,28,31)(H2,25,26,27)	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	0.487	n/a	n/a	n/a	n/a	7.5	22
Bayer Pharma Aktiengesellschaft US Patent					Assay Description The kinase used was a recombinant fusion protein composed of N-terminal GST and a C-terminal fragment of human PDGFRβ (amino acids R561-L1106), expr...				US Patent US10047096 (2018) BindingDB Entry DOI: 10.7270/Q23R0VW4
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM227807 (US10047096, 69 | US10047096, 70 | US10047096, 71 |...) Show SMILES Cc1cc(F)c(Nc2ccnc3Nc4ccc(CN5CCCC(O)C5)cc4NC(=O)c23)cc1O Show InChI InChI=1S/C25H26FN5O3/c1-14-9-17(26)20(11-22(14)33)28-19-6-7-27-24-23(19)25(34)30-21-10-15(4-5-18(21)29-24)12-31-8-2-3-16(32)13-31/h4-7,9-11,16,32-33H,2-3,8,12-13H2,1H3,(H,30,34)(H2,27,28,29)	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	0.496	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description The kinase used was a recombinant fusion protein composed of N-terminal GST and a C-terminal fragment of human KDR (amino acids D807-V1356), expresse...				US Patent US10047096 (2018) BindingDB Entry DOI: 10.7270/Q23R0VW4
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM227782 (4-[(2-Fluoro-5-hydroxy-4-methylphenyl)amino]-8-[(4...) Show SMILES Cc1cc(F)c(Nc2ccnc3Nc4ccc(CN5CCC(O)CC5)cc4NC(=O)c23)cc1O Show InChI InChI=1S/C25H26FN5O3/c1-14-10-17(26)20(12-22(14)33)28-19-4-7-27-24-23(19)25(34)30-21-11-15(2-3-18(21)29-24)13-31-8-5-16(32)6-9-31/h2-4,7,10-12,16,32-33H,5-6,8-9,13H2,1H3,(H,30,34)(H2,27,28,29)	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	0.498	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description The kinase used was a recombinant fusion protein composed of N-terminal GST and a C-terminal fragment of human KDR (amino acids D807-V1356), expresse...				US Patent US10047096 (2018) BindingDB Entry DOI: 10.7270/Q23R0VW4
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM246196 (US10183932, Example 105 | US9434690, 101 | US94346...) Show SMILES COc1cn(C(CC2CCCCO2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N Show InChI InChI=1S/C28H26ClN3O6/c1-37-25-16-32(26(33)14-23(25)22-12-19(29)8-5-18(22)15-30)24(13-21-4-2-3-11-38-21)27(34)31-20-9-6-17(7-10-20)28(35)36/h5-10,12,14,16,21,24H,2-4,11,13H2,1H3,(H,31,34)(H,35,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description To determine the factor XIa inhibition of the substances according to the invention, a biochemical test system is used which utilizes the reaction of...				US Patent US10183932 (2019) BindingDB Entry DOI: 10.7270/Q23T9K99
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM341292 (6-({2-[4-(5-Chloro-2-cyanophenyl)-5-methoxy-2-oxop...) Show SMILES COc1cn(C(C[C@@H]2CCCCO2)C(=O)Nc2ccc3nc(cn3c2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N |r| Show InChI InChI=1S/C29H26ClN5O6/c1-40-25-16-35(27(36)12-22(25)21-10-18(30)6-5-17(21)13-31)24(11-20-4-2-3-9-41-20)28(37)32-19-7-8-26-33-23(29(38)39)15-34(26)14-19/h5-8,10,12,14-16,20,24H,2-4,9,11H2,1H3,(H,32,37)(H,38,39)/t20-,24?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...				US Patent US9765070 (2017) BindingDB Entry DOI: 10.7270/Q25D8TZT
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM246196 (US10183932, Example 105 | US9434690, 101 | US94346...) Show SMILES COc1cn(C(CC2CCCCO2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N Show InChI InChI=1S/C28H26ClN3O6/c1-37-25-16-32(26(33)14-23(25)22-12-19(29)8-5-18(22)15-30)24(13-21-4-2-3-11-38-21)27(34)31-20-9-6-17(7-10-20)28(35)36/h5-10,12,14,16,21,24H,2-4,11,13H2,1H3,(H,31,34)(H,35,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...				US Patent US9822102 (2017) BindingDB Entry DOI: 10.7270/Q2FN18G5
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM329340 ((2R)—N-{4-[2-({4-[(3-fluoroazetidin-1-yl)carb...) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)[C@H](C)c2ccc(F)cc2)cc1)C(=O)N1CC(F)C1 |r| Show InChI InChI=1S/C32H28F2N6O3/c1-19(20-3-9-24(33)10-4-20)30(41)35-26-11-5-21(6-12-26)23-8-14-29-37-32(38-40(29)16-23)36-27-13-7-22(15-28(27)43-2)31(42)39-17-25(34)18-39/h3-16,19,25H,17-18H2,1-2H3,(H,35,41)(H,36,38)/t19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50542581 (CHEMBL4642174) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnc2c(NCCC(F)(F)F)nc(Cc3ccccc3)cn12 Show InChI InChI=1S/C27H26F3N5O/c1-17-13-19(7-10-22(17)26(36)34-20-8-9-20)23-15-32-25-24(31-12-11-27(28,29)30)33-21(16-35(23)25)14-18-5-3-2-4-6-18/h2-7,10,13,15-16,20H,8-9,11-12,14H2,1H3,(H,31,33)(H,34,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50542583 (CHEMBL4634949) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnc2c(NCCC(F)(F)F)nc(Oc3ccccc3)cn12 Show InChI InChI=1S/C26H24F3N5O2/c1-16-13-17(7-10-20(16)25(35)32-18-8-9-18)21-14-31-24-23(30-12-11-26(27,28)29)33-22(15-34(21)24)36-19-5-3-2-4-6-19/h2-7,10,13-15,18H,8-9,11-12H2,1H3,(H,30,33)(H,32,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM246196 (US10183932, Example 105 | US9434690, 101 | US94346...) Show SMILES COc1cn(C(CC2CCCCO2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N Show InChI InChI=1S/C28H26ClN3O6/c1-37-25-16-32(26(33)14-23(25)22-12-19(29)8-5-18(22)15-30)24(13-21-4-2-3-11-38-21)27(34)31-20-9-6-17(7-10-20)28(35)36/h5-10,12,14,16,21,24H,2-4,11,13H2,1H3,(H,31,34)(H,35,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	7.4	25
Bayer Pharma Aktiengesellschaft US Patent					Assay Description Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...				US Patent US9434690 (2016) BindingDB Entry DOI: 10.7270/Q2K936FF
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM259464 (US9512126, 1) Show SMILES COc1ccc(cc1F)C(=C)c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1 Show InChI InChI=1S/C29H27F4N5O2/c1-16-12-19(4-8-21(16)28(39)36-20-6-7-20)25-15-35-27-24(34-11-10-29(31,32)33)14-23(37-38(25)27)17(2)18-5-9-26(40-3)22(30)13-18/h4-5,8-9,12-15,20,34H,2,6-7,10-11H2,1,3H3,(H,36,39)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50542591 (CHEMBL4640247) Show SMILES COc1ccc(Oc2cc(NCCC(F)(F)F)n3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)c3n2)c(F)c1F Show InChI InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)18-13-34-37-21(33-10-9-27(30,31)32)12-22(36-25(18)37)40-20-8-7-19(39-2)23(28)24(20)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50542592 (CHEMBL4645348) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnc2c(NC[C@H]3C[C@@](C)(O)C3)cc(Oc3cccnc3)nn12 |r,wU:22.25,20.21,(40.14,-23.11,;39.36,-21.78,;37.82,-21.79,;37.05,-20.46,;37.81,-19.13,;39.34,-19.12,;40.12,-20.45,;41.66,-20.44,;42.44,-21.77,;42.43,-19.1,;43.97,-19.09,;45.3,-19.85,;45.3,-18.31,;35.51,-20.47,;34.6,-19.23,;33.13,-19.71,;33.14,-21.25,;32.01,-22.27,;30.54,-21.8,;29.4,-22.83,;27.93,-22.36,;26.56,-23.06,;25.86,-21.68,;24.36,-22.08,;24.76,-20.59,;27.24,-20.99,;32.33,-23.78,;33.79,-24.25,;34.11,-25.76,;32.97,-26.79,;31.51,-26.31,;30.36,-27.35,;30.69,-28.85,;32.16,-29.33,;33.3,-28.29,;34.94,-23.22,;34.61,-21.72,)| Show InChI InChI=1S/C28H30N6O3/c1-17-10-19(5-8-22(17)27(35)32-20-6-7-20)24-16-31-26-23(30-14-18-12-28(2,36)13-18)11-25(33-34(24)26)37-21-4-3-9-29-15-21/h3-5,8-11,15-16,18,20,30,36H,6-7,12-14H2,1-2H3,(H,32,35)/t18-,28+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM227925 (4-[(2-Fluoro-5-hydroxy-4-methylphenyl)amino]-8-(13...) Show SMILES Cc1cc(F)c(Nc2ccnc3Nc4ccc(CNCCOCCOCCOCCOCO)cc4NC(=O)c23)cc1O Show InChI InChI=1S/C29H36FN5O7/c1-19-14-21(30)24(16-26(19)37)33-23-4-5-32-28-27(23)29(38)35-25-15-20(2-3-22(25)34-28)17-31-6-7-39-8-9-40-10-11-41-12-13-42-18-36/h2-5,14-16,31,36-37H,6-13,17-18H2,1H3,(H,35,38)(H2,32,33,34)	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	0.503	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description The kinase used was a recombinant fusion protein composed of N-terminal GST and a C-terminal fragment of human KDR (amino acids D807-V1356), expresse...				US Patent US10047096 (2018) BindingDB Entry DOI: 10.7270/Q23R0VW4
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM227929 (4-[(2-Fluoro-5-hydroxy-4-methylphenyl)amino]-8-{[(...) Show SMILES CC(C)OC1CC(C1)NCc1ccc2Nc3nccc(Nc4cc(O)c(C)cc4F)c3C(=O)Nc2c1 |(10.99,.29,;9.65,-.48,;9.65,-2.02,;8.32,.29,;6.99,-.48,;6.59,-1.97,;5.1,-1.57,;5.5,-.09,;3.77,-2.34,;3,-3.68,;1.46,-3.68,;.79,-5.06,;-.75,-5.18,;-1.61,-3.91,;-3.12,-4.25,;-4.32,-3.29,;-5.65,-4.06,;-6.99,-3.29,;-6.99,-1.75,;-5.65,-.98,;-5.65,.56,;-6.99,1.33,;-6.99,2.87,;-8.32,3.64,;-8.32,5.18,;-9.65,2.87,;-10.99,3.64,;-9.65,1.33,;-8.32,.56,;-8.32,-.98,;-4.32,-1.75,;-3.12,-.79,;-3.51,.7,;-1.61,-1.13,;-.95,-2.52,;.59,-2.41,)| Show InChI InChI=1S/C27H30FN5O3/c1-14(2)36-18-10-17(11-18)30-13-16-4-5-20-23(9-16)33-27(35)25-21(6-7-29-26(25)32-20)31-22-12-24(34)15(3)8-19(22)28/h4-9,12,14,17-18,30,34H,10-11,13H2,1-3H3,(H,33,35)(H2,29,31,32)	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	0.503	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description The kinase used was a recombinant fusion protein composed of N-terminal GST and a C-terminal fragment of human KDR (amino acids D807-V1356), expresse...				US Patent US10047096 (2018) BindingDB Entry DOI: 10.7270/Q23R0VW4
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM227830 (4-[(2-Fluoro-5-hydroxy-4-methylphenyl)amino]-8-({3...) Show SMILES Cc1cc(F)c(Nc2ccnc3Nc4ccc(CN5CC(O)C(C5)NCCO)cc4NC(=O)c23)cc1O Show InChI InChI=1S/C26H29FN6O4/c1-14-8-16(27)19(10-22(14)35)30-18-4-5-29-25-24(18)26(37)32-20-9-15(2-3-17(20)31-25)11-33-12-21(23(36)13-33)28-6-7-34/h2-5,8-10,21,23,28,34-36H,6-7,11-13H2,1H3,(H,32,37)(H2,29,30,31)	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	0.522	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description The kinase used was a recombinant fusion protein composed of N-terminal GST and a C-terminal fragment of human KDR (amino acids D807-V1356), expresse...				US Patent US10047096 (2018) BindingDB Entry DOI: 10.7270/Q23R0VW4
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM227790 (8-{[Butyl(ethyl)amino]methyl}-4-[(2-fluoro-5-hydro...) Show SMILES CCCCN(CC)Cc1ccc2Nc3nccc(Nc4cc(O)c(C)cc4F)c3C(=O)Nc2c1 Show InChI InChI=1S/C26H30FN5O2/c1-4-6-11-32(5-2)15-17-7-8-19-22(13-17)31-26(34)24-20(9-10-28-25(24)30-19)29-21-14-23(33)16(3)12-18(21)27/h7-10,12-14,33H,4-6,11,15H2,1-3H3,(H,31,34)(H2,28,29,30)	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	0.525	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description The kinase used was a recombinant fusion protein composed of N-terminal GST and a C-terminal fragment of human KDR (amino acids D807-V1356), expresse...				US Patent US10047096 (2018) BindingDB Entry DOI: 10.7270/Q23R0VW4
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM227795 (BDBM227897 | US10047096, 58 | rac-4-[(2-Fluoro-5-h...) Show SMILES Cc1cc(F)c(Nc2ccnc3Nc4ccc(CN5CCCC(CCO)C5)cc4NC(=O)c23)cc1O Show InChI InChI=1S/C27H30FN5O3/c1-16-11-19(28)22(13-24(16)35)30-21-6-8-29-26-25(21)27(36)32-23-12-18(4-5-20(23)31-26)15-33-9-2-3-17(14-33)7-10-34/h4-6,8,11-13,17,34-35H,2-3,7,9-10,14-15H2,1H3,(H,32,36)(H2,29,30,31)	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	0.548	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description The kinase used was a recombinant fusion protein composed of N-terminal GST and a C-terminal fragment of human KDR (amino acids D807-V1356), expresse...				US Patent US10047096 (2018) BindingDB Entry DOI: 10.7270/Q23R0VW4
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM227934 (US10047096, 195 | trans-3-[({4-[(2-Fluoro-5-hydrox...) Show SMILES Cc1cc(F)c(Nc2ccnc3Nc4ccc(CN[C@H]5C[C@@H](C5)C(O)=O)cc4NC(=O)c23)cc1O |r,wU:19.18,wD:21.23,(-10.32,3.64,;-8.99,2.87,;-8.99,1.33,;-7.65,.56,;-7.65,-.98,;-6.32,1.33,;-4.99,.56,;-4.99,-.98,;-6.32,-1.75,;-6.32,-3.29,;-4.99,-4.06,;-3.65,-3.29,;-2.45,-4.25,;-.95,-3.91,;-.08,-5.18,;1.46,-5.07,;2.12,-3.68,;3.66,-3.68,;4.43,-2.34,;5.77,-1.57,;6.17,-.09,;7.65,-.48,;7.26,-1.97,;8.99,.29,;8.99,1.83,;10.32,-.48,;1.26,-2.41,;-.28,-2.52,;-.95,-1.13,;-2.45,-.79,;-2.85,.7,;-3.65,-1.75,;-6.32,2.87,;-7.65,3.64,;-7.65,5.18,)| Show InChI InChI=1S/C25H24FN5O4/c1-12-6-16(26)19(10-21(12)32)29-18-4-5-27-23-22(18)24(33)31-20-7-13(2-3-17(20)30-23)11-28-15-8-14(9-15)25(34)35/h2-7,10,14-15,28,32H,8-9,11H2,1H3,(H,31,33)(H,34,35)(H2,27,29,30)/t14-,15-	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	0.573	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description The kinase used was a recombinant fusion protein composed of N-terminal GST and a C-terminal fragment of human KDR (amino acids D807-V1356), expresse...				US Patent US10047096 (2018) BindingDB Entry DOI: 10.7270/Q23R0VW4
					More data for this Ligand-Target Pair

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