Compile Data Set for Download or QSAR

Found 28 hits Enz. Inhib. hit(s) with all data for entry = 1518   

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))	BDBM329334 ((2R)-2-(4-fluorophenyl)-N-[4-(2-{[2-methoxy-4-(met...) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)[C@H](C)c2ccc(F)cc2)cc1)S(C)(=O)=O |r| Show InChI InChI=1S/C29H26FN5O4S/c1-18(19-4-9-22(30)10-5-19)28(36)31-23-11-6-20(7-12-23)21-8-15-27-33-29(34-35(27)17-21)32-25-14-13-24(40(3,37)38)16-26(25)39-2/h4-18H,1-3H3,(H,31,36)(H,32,34)/t18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9663510 (2017) BindingDB Entry DOI: 10.7270/Q2DV1N06
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM329335 ((2R)—N-[4-(2-{[2-ethoxy-4-(methylsulfonyl)phe...) Show SMILES CCOc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)[C@H](C)c2ccc(F)cc2)cc1)S(C)(=O)=O |r| Show InChI InChI=1S/C30H28FN5O4S/c1-4-40-27-17-25(41(3,38)39)14-15-26(27)33-30-34-28-16-9-22(18-36(28)35-30)21-7-12-24(13-8-21)32-29(37)19(2)20-5-10-23(31)11-6-20/h5-19H,4H2,1-3H3,(H,32,37)(H,33,35)/t19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9663510 (2017) BindingDB Entry DOI: 10.7270/Q2DV1N06
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM329358 ((2R)-2-amino-2-(4-fluorophenyl)-N-[4-(2-{[4-(pyrro...) Show SMILES N[C@@H](C(=O)Nc1ccc(cc1)-c1ccc2nc(Nc3ccc(cc3OCC(F)(F)F)C(=O)N3CCCC3)nn2c1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C33H29F4N7O3/c34-24-9-3-21(4-10-24)29(38)30(45)39-25-11-5-20(6-12-25)23-8-14-28-41-32(42-44(28)18-23)40-26-13-7-22(31(46)43-15-1-2-16-43)17-27(26)47-19-33(35,36)37/h3-14,17-18,29H,1-2,15-16,19,38H2,(H,39,45)(H,40,42)/t29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9663510 (2017) BindingDB Entry DOI: 10.7270/Q2DV1N06
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM329357 ((2R)-2-amino-N-{4-[2-({4-[(3-fluoroazetidin-1-yl)c...) Show SMILES N[C@@H](C(=O)Nc1ccc(cc1)-c1ccc2nc(Nc3ccc(cc3OCC(F)(F)F)C(=O)N3CC(F)C3)nn2c1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C32H26F5N7O3/c33-22-7-1-19(2-8-22)28(38)29(45)39-24-9-3-18(4-10-24)21-6-12-27-41-31(42-44(27)14-21)40-25-11-5-20(30(46)43-15-23(34)16-43)13-26(25)47-17-32(35,36)37/h1-14,23,28H,15-17,38H2,(H,39,45)(H,40,42)/t28-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9663510 (2017) BindingDB Entry DOI: 10.7270/Q2DV1N06
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM329336 ((2R)-2-(4-fluorophenyl)-N-[4-(2-{[4-(methylsulfony...) Show SMILES C[C@@H](C(=O)Nc1ccc(cc1)-c1ccc2nc(Nc3ccc(cc3OCC(F)(F)F)S(C)(=O)=O)nn2c1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C30H25F4N5O4S/c1-18(19-3-8-22(31)9-4-19)28(40)35-23-10-5-20(6-11-23)21-7-14-27-37-29(38-39(27)16-21)36-25-13-12-24(44(2,41)42)15-26(25)43-17-30(32,33)34/h3-16,18H,17H2,1-2H3,(H,35,40)(H,36,38)/t18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9663510 (2017) BindingDB Entry DOI: 10.7270/Q2DV1N06
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM329337 (4-{[6-(4-{[(2R)-2-(4-fluorophenyl)propanoyl]amino}...) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)[C@H](C)c2ccc(F)cc2)cc1)C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C31H26F4N6O3/c1-18(19-3-9-23(32)10-4-19)28(42)37-24-11-5-20(6-12-24)22-8-14-27-39-30(40-41(27)16-22)38-25-13-7-21(15-26(25)44-2)29(43)36-17-31(33,34)35/h3-16,18H,17H2,1-2H3,(H,36,43)(H,37,42)(H,38,40)/t18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9663510 (2017) BindingDB Entry DOI: 10.7270/Q2DV1N06
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM329338 (4-{[6-(4-{[2R)-2-(4-fluorophenyl)propanoyl]amino}p...) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)[C@H](C)c2ccc(F)cc2)cc1)C(N)=O |r| Show InChI InChI=1S/C29H25FN6O3/c1-17(18-3-9-22(30)10-4-18)28(38)32-23-11-5-19(6-12-23)21-8-14-26-34-29(35-36(26)16-21)33-24-13-7-20(27(31)37)15-25(24)39-2/h3-17H,1-2H3,(H2,31,37)(H,32,38)(H,33,35)/t17-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9663510 (2017) BindingDB Entry DOI: 10.7270/Q2DV1N06
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM329339 (4-{[6-(4-{[(2R)-2-(4-fluorophenyl)propanoyl]amino}...) Show SMILES C[C@@H](C(=O)Nc1ccc(cc1)-c1ccc2nc(Nc3ccc(cc3OCC(F)(F)F)C(N)=O)nn2c1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C30H24F4N6O3/c1-17(18-2-8-22(31)9-3-18)28(42)36-23-10-4-19(5-11-23)21-7-13-26-38-29(39-40(26)15-21)37-24-12-6-20(27(35)41)14-25(24)43-16-30(32,33)34/h2-15,17H,16H2,1H3,(H2,35,41)(H,36,42)(H,37,39)/t17-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9663510 (2017) BindingDB Entry DOI: 10.7270/Q2DV1N06
					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	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9663510 (2017) BindingDB Entry DOI: 10.7270/Q2DV1N06
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM329341 ((2R)—N-[4-(2-{[4-(azetidin-1-ylcarbonyl)-2-me...) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)[C@H](C)c2ccc(F)cc2)cc1)C(=O)N1CCC1 |r| Show InChI InChI=1S/C32H29FN6O3/c1-20(21-4-10-25(33)11-5-21)30(40)34-26-12-6-22(7-13-26)24-9-15-29-36-32(37-39(29)19-24)35-27-14-8-23(18-28(27)42-2)31(41)38-16-3-17-38/h4-15,18-20H,3,16-17H2,1-2H3,(H,34,40)(H,35,37)/t20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9663510 (2017) BindingDB Entry DOI: 10.7270/Q2DV1N06
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM329342 ((2R)-2-(4-fluorophenyl)-N-[4-(2-{[2-methoxy-4-(2-o...) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)[C@H](C)c2ccc(F)cc2)cc1)N1CCOC1=O |r| Show InChI InChI=1S/C31H27FN6O4/c1-19(20-3-8-23(32)9-4-20)29(39)33-24-10-5-21(6-11-24)22-7-14-28-35-30(36-38(28)18-22)34-26-13-12-25(17-27(26)41-2)37-15-16-42-31(37)40/h3-14,17-19H,15-16H2,1-2H3,(H,33,39)(H,34,36)/t19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9663510 (2017) BindingDB Entry DOI: 10.7270/Q2DV1N06
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM329343 ((−)-2-(4-fluorophenyl)-3-hydroxy-N-[4-(2-{[4...) Show SMILES CS(=O)(=O)c1ccc(Nc2nc3ccc(cn3n2)-c2ccc(NC(=O)[C@H](CO)c3ccc(F)cc3)cc2)c(OCC(F)(F)F)c1 |r| Show InChI InChI=1S/C30H25F4N5O5S/c1-45(42,43)23-11-12-25(26(14-23)44-17-30(32,33)34)36-29-37-27-13-6-20(15-39(27)38-29)18-4-9-22(10-5-18)35-28(41)24(16-40)19-2-7-21(31)8-3-19/h2-15,24,40H,16-17H2,1H3,(H,35,41)(H,36,38)/t24-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9663510 (2017) BindingDB Entry DOI: 10.7270/Q2DV1N06
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM329344 ((2R)-2-amino-2-(4-fluorophenyl)-N-[4-(2-{[2-methox...) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)[C@H](N)c2ccc(F)cc2)cc1)S(C)(=O)=O |r| Show InChI InChI=1S/C28H25FN6O4S/c1-39-24-15-22(40(2,37)38)12-13-23(24)32-28-33-25-14-7-19(16-35(25)34-28)17-5-10-21(11-6-17)31-27(36)26(30)18-3-8-20(29)9-4-18/h3-16,26H,30H2,1-2H3,(H,31,36)(H,32,34)/t26-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9663510 (2017) BindingDB Entry DOI: 10.7270/Q2DV1N06
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM329345 (4-{[6-(4-{[(2R)-2-(4-fluorophenyl)propanoyl]amino}...) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)[C@H](C)c2ccc(F)cc2)cc1)C(=O)N(C)C |r| Show InChI InChI=1S/C31H29FN6O3/c1-19(20-5-11-24(32)12-6-20)29(39)33-25-13-7-21(8-14-25)23-10-16-28-35-31(36-38(28)18-23)34-26-15-9-22(17-27(26)41-4)30(40)37(2)3/h5-19H,1-4H3,(H,33,39)(H,34,36)/t19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9663510 (2017) BindingDB Entry DOI: 10.7270/Q2DV1N06
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM329346 ((2R)-2-(4-fluorophenyl)-N-[4-(2-{[2-methoxy-4-(pyr...) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)[C@H](C)c2ccc(F)cc2)cc1)C(=O)N1CCCC1 |r| Show InChI InChI=1S/C33H31FN6O3/c1-21(22-5-11-26(34)12-6-22)31(41)35-27-13-7-23(8-14-27)25-10-16-30-37-33(38-40(30)20-25)36-28-15-9-24(19-29(28)43-2)32(42)39-17-3-4-18-39/h5-16,19-21H,3-4,17-18H2,1-2H3,(H,35,41)(H,36,38)/t21-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9663510 (2017) BindingDB Entry DOI: 10.7270/Q2DV1N06
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM329347 ((2R)—N-{4-[2-({4-[(3-fluoroazetidin-1-yl)carb...) Show SMILES C[C@@H](C(=O)Nc1ccc(cc1)-c1ccc2nc(Nc3ccc(cc3OCC(F)(F)F)C(=O)N3CC(F)C3)nn2c1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C33H27F5N6O3/c1-19(20-2-8-24(34)9-3-20)30(45)39-26-10-4-21(5-11-26)23-7-13-29-41-32(42-44(29)15-23)40-27-12-6-22(31(46)43-16-25(35)17-43)14-28(27)47-18-33(36,37)38/h2-15,19,25H,16-18H2,1H3,(H,39,45)(H,40,42)/t19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9663510 (2017) BindingDB Entry DOI: 10.7270/Q2DV1N06
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM329348 ((2R)-2-(4-fluorophenyl)-N-{4-[2-({4-[(3-hydroxyaze...) Show SMILES C[C@@H](C(=O)Nc1ccc(cc1)-c1ccc2nc(Nc3ccc(cc3OCC(F)(F)F)C(=O)N3CC(O)C3)nn2c1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C33H28F4N6O4/c1-19(20-2-8-24(34)9-3-20)30(45)38-25-10-4-21(5-11-25)23-7-13-29-40-32(41-43(29)15-23)39-27-12-6-22(31(46)42-16-26(44)17-42)14-28(27)47-18-33(35,36)37/h2-15,19,26,44H,16-18H2,1H3,(H,38,45)(H,39,41)/t19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9663510 (2017) BindingDB Entry DOI: 10.7270/Q2DV1N06
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM329349 ((2R)-2-(4-fluorophenyl)-N-[4-(2-{[4-(pyrrolidin-1-...) Show SMILES C[C@@H](C(=O)Nc1ccc(cc1)-c1ccc2nc(Nc3ccc(cc3OCC(F)(F)F)C(=O)N3CCCC3)nn2c1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C34H30F4N6O3/c1-21(22-4-10-26(35)11-5-22)31(45)39-27-12-6-23(7-13-27)25-9-15-30-41-33(42-44(30)19-25)40-28-14-8-24(32(46)43-16-2-3-17-43)18-29(28)47-20-34(36,37)38/h4-15,18-19,21H,2-3,16-17,20H2,1H3,(H,39,45)(H,40,42)/t21-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9663510 (2017) BindingDB Entry DOI: 10.7270/Q2DV1N06
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM329350 ((2S)-2-(4-fluorophenyl)-3-hydroxy-N-[4-(2-{[2-meth...) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)[C@H](CO)c2ccc(F)cc2)cc1)S(C)(=O)=O |r| Show InChI InChI=1S/C29H26FN5O5S/c1-40-26-15-23(41(2,38)39)12-13-25(26)32-29-33-27-14-7-20(16-35(27)34-29)18-5-10-22(11-6-18)31-28(37)24(17-36)19-3-8-21(30)9-4-19/h3-16,24,36H,17H2,1-2H3,(H,31,37)(H,32,34)/t24-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9663510 (2017) BindingDB Entry DOI: 10.7270/Q2DV1N06
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM329351 ((2S)—N-{4-[2-({4-[(3-fluoroazetidin-1-yl)carb...) Show SMILES OC[C@@H](C(=O)Nc1ccc(cc1)-c1ccc2nc(Nc3ccc(cc3OCC(F)(F)F)C(=O)N3CC(F)C3)nn2c1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C33H27F5N6O4/c34-23-7-1-20(2-8-23)26(17-45)30(46)39-25-9-3-19(4-10-25)22-6-12-29-41-32(42-44(29)14-22)40-27-11-5-21(31(47)43-15-24(35)16-43)13-28(27)48-18-33(36,37)38/h1-14,24,26,45H,15-18H2,(H,39,46)(H,40,42)/t26-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9663510 (2017) BindingDB Entry DOI: 10.7270/Q2DV1N06
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM329352 ((2R)-2-amino-2-(4-fluorophenyl)-N-[4-(2-{[4-(methy...) Show SMILES CS(=O)(=O)c1ccc(Nc2nc3ccc(cn3n2)-c2ccc(NC(=O)[C@H](N)c3ccc(F)cc3)cc2)c(OCC(F)(F)F)c1 |r| Show InChI InChI=1S/C29H24F4N6O4S/c1-44(41,42)22-11-12-23(24(14-22)43-16-29(31,32)33)36-28-37-25-13-6-19(15-39(25)38-28)17-4-9-21(10-5-17)35-27(40)26(34)18-2-7-20(30)8-3-18/h2-15,26H,16,34H2,1H3,(H,35,40)(H,36,38)/t26-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9663510 (2017) BindingDB Entry DOI: 10.7270/Q2DV1N06
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM329353 ((2R)-2-amino-2-(4-fluorophenyl)-N-[4-(2-{[2-methox...) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)[C@H](N)c2ccc(F)cc2)cc1)N1CCOC1=O |r| Show InChI InChI=1S/C30H26FN7O4/c1-41-25-16-23(37-14-15-42-30(37)40)11-12-24(25)34-29-35-26-13-6-20(17-38(26)36-29)18-4-9-22(10-5-18)33-28(39)27(32)19-2-7-21(31)8-3-19/h2-13,16-17,27H,14-15,32H2,1H3,(H,33,39)(H,34,36)/t27-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9663510 (2017) BindingDB Entry DOI: 10.7270/Q2DV1N06
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM329354 ((2R)-2-amino-N-{4-[2-({4-[(3-fluoroazetidin-1-yl)c...) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)[C@H](N)c2ccc(F)cc2)cc1)C(=O)N1CC(F)C1 |r| Show InChI InChI=1S/C31H27F2N7O3/c1-43-26-14-20(30(42)39-16-23(33)17-39)6-12-25(26)36-31-37-27-13-7-21(15-40(27)38-31)18-4-10-24(11-5-18)35-29(41)28(34)19-2-8-22(32)9-3-19/h2-15,23,28H,16-17,34H2,1H3,(H,35,41)(H,36,38)/t28-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9663510 (2017) BindingDB Entry DOI: 10.7270/Q2DV1N06
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM329355 ((2R)-2-amino-N-[4-(2-{[4-(azetidin-1-ylcarbonyl)-2...) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)[C@H](N)c2ccc(F)cc2)cc1)C(=O)N1CCC1 |r| Show InChI InChI=1S/C31H28FN7O3/c1-42-26-17-21(30(41)38-15-2-16-38)7-13-25(26)35-31-36-27-14-8-22(18-39(27)37-31)19-5-11-24(12-6-19)34-29(40)28(33)20-3-9-23(32)10-4-20/h3-14,17-18,28H,2,15-16,33H2,1H3,(H,34,40)(H,35,37)/t28-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9663510 (2017) BindingDB Entry DOI: 10.7270/Q2DV1N06
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM329356 ((2R)-2-amino-2-(4-fluorophenyl)-N-[4-(2-{[2-methox...) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)[C@H](N)c2ccc(F)cc2)cc1)C(=O)N1CCCC1 |r| Show InChI InChI=1S/C32H30FN7O3/c1-43-27-18-22(31(42)39-16-2-3-17-39)8-14-26(27)36-32-37-28-15-9-23(19-40(28)38-32)20-6-12-25(13-7-20)35-30(41)29(34)21-4-10-24(33)11-5-21/h4-15,18-19,29H,2-3,16-17,34H2,1H3,(H,35,41)(H,36,38)/t29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9663510 (2017) BindingDB Entry DOI: 10.7270/Q2DV1N06
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM329359 (US9663510, Example comparitive example 2) Show SMILES O=C(Nc1ccc(cc1)-c1ccc2nc(Nc3ccccc3C#N)nn2c1)C1(CC1)c1ccccc1 Show InChI InChI=1S/C29H22N6O/c30-18-21-6-4-5-9-25(21)32-28-33-26-15-12-22(19-35(26)34-28)20-10-13-24(14-11-20)31-27(36)29(16-17-29)23-7-2-1-3-8-23/h1-15,19H,16-17H2,(H,31,36)(H,32,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9663510 (2017) BindingDB Entry DOI: 10.7270/Q2DV1N06
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM329360 (US9663510, Example comparitive example disclosed i...) Show SMILES NC(C(=O)Nc1ccc(cc1)-c1ccc2nc(Nc3ccccc3C(F)(F)F)nn2c1)c1ccccc1 |w:1.0| Show InChI InChI=1S/C27H21F3N6O/c28-27(29,30)21-8-4-5-9-22(21)33-26-34-23-15-12-19(16-36(23)35-26)17-10-13-20(14-11-17)32-25(37)24(31)18-6-2-1-3-7-18/h1-16,24H,31H2,(H,32,37)(H,33,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9663510 (2017) BindingDB Entry DOI: 10.7270/Q2DV1N06
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM329361 (US9663510, Example comparitive example 4) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)C2(CC2)c2ccc(F)cc2)cc1)S(C)(=O)=O Show InChI InChI=1S/C30H26FN5O4S/c1-40-26-17-24(41(2,38)39)12-13-25(26)33-29-34-27-14-5-20(18-36(27)35-29)19-3-10-23(11-4-19)32-28(37)30(15-16-30)21-6-8-22(31)9-7-21/h3-14,17-18H,15-16H2,1-2H3,(H,32,37)(H,33,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9663510 (2017) BindingDB Entry DOI: 10.7270/Q2DV1N06
					More data for this Ligand-Target Pair