Compile Data Set for Download or QSAR

Found 15 hits of ic50 for UniProtKB: P31749   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
RAC-alpha serine/threonine-protein kinase [E17K] (Homo sapiens (Human))	BDBM50398379 (CHEMBL2177390 | US10550114, Compound GDC-0068 | US...) Show SMILES CC(C)NC[C@@H](C(=O)N1CCN(CC1)c1ncnc2[C@H](O)C[C@@H](C)c12)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/t16-,19-,20-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
TECHNISCHE UNIVERSITÄT DORTMUND US Patent					Assay Description iFLiK and HTRF studies were carried out as described in Z. Fang, J. R. Simard, D. Plenker, H. D. Nguyen, T. Phan, P. Wolle, S. Baumeister, D. Rauh, A...				US Patent US10550114 (2020) BindingDB Entry DOI: 10.7270/Q2DV1N97
					More data for this Ligand-Target Pair				3D Structure (crystal)
RAC-alpha serine/threonine-protein kinase [E17K] (Homo sapiens (Human))	BDBM431867 (US10550114, Compound 1a) Show SMILES C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(cc4)-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)CC3)c2c1 Show InChI InChI=1S/C36H32N6O3/c1-2-33(43)38-26-12-13-31-32(20-26)42(36(45)40-31)27-15-18-41(19-16-27)22-23-8-10-25(11-9-23)34-28(24-6-4-3-5-7-24)21-29-30(39-34)14-17-37-35(29)44/h2-14,17,20-21,27H,1,15-16,18-19,22H2,(H,37,44)(H,38,43)(H,40,45)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	US Patent	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
TECHNISCHE UNIVERSITÄT DORTMUND US Patent					Assay Description iFLiK and HTRF studies were carried out as described in Z. Fang, J. R. Simard, D. Plenker, H. D. Nguyen, T. Phan, P. Wolle, S. Baumeister, D. Rauh, A...				US Patent US10550114 (2020) BindingDB Entry DOI: 10.7270/Q2DV1N97
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase [E17K] (Homo sapiens (Human))	BDBM431879 (US10550114, Compound 33) Show SMILES Clc1cc2[nH]c(=O)n(N3CCN(Cc4ccc(cc4)-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)CC3)c2cc1NC(=O)C=C Show InChI InChI=1S/C35H30ClN7O3/c1-2-32(44)38-29-20-31-30(19-27(29)36)40-35(46)43(31)42-16-14-41(15-17-42)21-22-8-10-24(11-9-22)33-25(23-6-4-3-5-7-23)18-26-28(39-33)12-13-37-34(26)45/h2-13,18-20H,1,14-17,21H2,(H,37,45)(H,38,44)(H,40,46)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	116	n/a	n/a	n/a	n/a	n/a	n/a
TECHNISCHE UNIVERSITÄT DORTMUND US Patent					Assay Description iFLiK and HTRF studies were carried out as described in Z. Fang, J. R. Simard, D. Plenker, H. D. Nguyen, T. Phan, P. Wolle, S. Baumeister, D. Rauh, A...				US Patent US10550114 (2020) BindingDB Entry DOI: 10.7270/Q2DV1N97
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase [E17K] (Homo sapiens (Human))	BDBM431885 (US10550114, Compound 49) Show SMILES C=CC(=O)Nc1ccccc1C(=O)NC1CCN(Cc2ccc(cc2)-c2nc3cc[nH]c(=O)c3cc2-c2ccccc2)CC1 Show InChI InChI=1S/C36H33N5O3/c1-2-33(42)39-31-11-7-6-10-28(31)36(44)38-27-17-20-41(21-18-27)23-24-12-14-26(15-13-24)34-29(25-8-4-3-5-9-25)22-30-32(40-34)16-19-37-35(30)43/h2-16,19,22,27H,1,17-18,20-21,23H2,(H,37,43)(H,38,44)(H,39,42)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	166	n/a	n/a	n/a	n/a	n/a	n/a
TECHNISCHE UNIVERSITÄT DORTMUND US Patent					Assay Description iFLiK and HTRF studies were carried out as described in Z. Fang, J. R. Simard, D. Plenker, H. D. Nguyen, T. Phan, P. Wolle, S. Baumeister, D. Rauh, A...				US Patent US10550114 (2020) BindingDB Entry DOI: 10.7270/Q2DV1N97
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase [E17K] (Homo sapiens (Human))	BDBM431884 (US10550114, Compound 48) Show SMILES C=CC(=O)Cc1ccc(s1)C(=O)NC1CCN(Cc2ccc(cc2)-c2nc3cc[nH]c(=O)c3cc2-c2ccccc2)CC1 Show InChI InChI=1S/C35H32N4O3S/c1-2-27(40)20-28-12-13-32(43-28)35(42)37-26-15-18-39(19-16-26)22-23-8-10-25(11-9-23)33-29(24-6-4-3-5-7-24)21-30-31(38-33)14-17-36-34(30)41/h2-14,17,21,26H,1,15-16,18-20,22H2,(H,36,41)(H,37,42)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	397	n/a	n/a	n/a	n/a	n/a	n/a
TECHNISCHE UNIVERSITÄT DORTMUND US Patent					Assay Description iFLiK and HTRF studies were carried out as described in Z. Fang, J. R. Simard, D. Plenker, H. D. Nguyen, T. Phan, P. Wolle, S. Baumeister, D. Rauh, A...				US Patent US10550114 (2020) BindingDB Entry DOI: 10.7270/Q2DV1N97
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase [E17K] (Homo sapiens (Human))	BDBM431877 (US10550114, Compound 32) Show SMILES C=CC(=O)Nc1cccc(c1)C(=O)NC1CCN(Cc2ccc(cc2)-c2nc3cc[nH]c(=O)c3cc2-c2ccccc2)CC1 Show InChI InChI=1S/C36H33N5O3/c1-2-33(42)38-29-10-6-9-27(21-29)35(43)39-28-16-19-41(20-17-28)23-24-11-13-26(14-12-24)34-30(25-7-4-3-5-8-25)22-31-32(40-34)15-18-37-36(31)44/h2-15,18,21-22,28H,1,16-17,19-20,23H2,(H,37,44)(H,38,42)(H,39,43)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	525	n/a	n/a	n/a	n/a	n/a	n/a
TECHNISCHE UNIVERSITÄT DORTMUND US Patent					Assay Description iFLiK and HTRF studies were carried out as described in Z. Fang, J. R. Simard, D. Plenker, H. D. Nguyen, T. Phan, P. Wolle, S. Baumeister, D. Rauh, A...				US Patent US10550114 (2020) BindingDB Entry DOI: 10.7270/Q2DV1N97
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase [E17K] (Homo sapiens (Human))	BDBM431882 (US10550114, Compound 46) Show SMILES Cn1c2ccc(NC(=O)C=C)cc2n(C2CCN(Cc3ccc(cc3)-c3nc4cc[nH]c(=O)c4cc3-c3ccccc3)CC2)c1=O Show InChI InChI=1S/C37H34N6O3/c1-3-34(44)39-27-13-14-32-33(21-27)43(37(46)41(32)2)28-16-19-42(20-17-28)23-24-9-11-26(12-10-24)35-29(25-7-5-4-6-8-25)22-30-31(40-35)15-18-38-36(30)45/h3-15,18,21-22,28H,1,16-17,19-20,23H2,2H3,(H,38,45)(H,39,44)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	952	n/a	n/a	n/a	n/a	n/a	n/a
TECHNISCHE UNIVERSITÄT DORTMUND US Patent					Assay Description iFLiK and HTRF studies were carried out as described in Z. Fang, J. R. Simard, D. Plenker, H. D. Nguyen, T. Phan, P. Wolle, S. Baumeister, D. Rauh, A...				US Patent US10550114 (2020) BindingDB Entry DOI: 10.7270/Q2DV1N97
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase [E17K] (Homo sapiens (Human))	BDBM431881 (US10550114, Compound 36) Show SMILES CN(C)C\C=C\C(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(cc4)-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)CC3)c2c1 Show InChI InChI=1S/C39H39N7O3/c1-44(2)20-6-9-36(47)41-29-14-15-34-35(23-29)46(39(49)43-34)30-17-21-45(22-18-30)25-26-10-12-28(13-11-26)37-31(27-7-4-3-5-8-27)24-32-33(42-37)16-19-40-38(32)48/h3-16,19,23-24,30H,17-18,20-22,25H2,1-2H3,(H,40,48)(H,41,47)(H,43,49)/b9-6+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.84E+3	n/a	n/a	n/a	n/a	n/a	n/a
TECHNISCHE UNIVERSITÄT DORTMUND US Patent					Assay Description iFLiK and HTRF studies were carried out as described in Z. Fang, J. R. Simard, D. Plenker, H. D. Nguyen, T. Phan, P. Wolle, S. Baumeister, D. Rauh, A...				US Patent US10550114 (2020) BindingDB Entry DOI: 10.7270/Q2DV1N97
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase [E17K] (Homo sapiens (Human))	BDBM431875 (US10550114, Compound 30) Show SMILES Clc1ccc(NC(=O)NC2CCN(Cc3ccc(cc3)-c3nc4cc[nH]c(=O)c4cc3-c3ccccc3)CC2)cc1NC(=O)C=C Show InChI InChI=1S/C36H33ClN6O3/c1-2-33(44)41-32-20-27(12-13-30(32)37)40-36(46)39-26-15-18-43(19-16-26)22-23-8-10-25(11-9-23)34-28(24-6-4-3-5-7-24)21-29-31(42-34)14-17-38-35(29)45/h2-14,17,20-21,26H,1,15-16,18-19,22H2,(H,38,45)(H,41,44)(H2,39,40,46)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.95E+3	n/a	n/a	n/a	n/a	n/a	n/a
TECHNISCHE UNIVERSITÄT DORTMUND US Patent					Assay Description iFLiK and HTRF studies were carried out as described in Z. Fang, J. R. Simard, D. Plenker, H. D. Nguyen, T. Phan, P. Wolle, S. Baumeister, D. Rauh, A...				US Patent US10550114 (2020) BindingDB Entry DOI: 10.7270/Q2DV1N97
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase [E17K] (Homo sapiens (Human))	BDBM431886 (US10550114, Compound 50) Show SMILES C=CC(=O)Nc1ccc(cc1)C(=O)NC1CCN(Cc2ccc(cc2)-c2nc3cc[nH]c(=O)c3cc2-c2ccccc2)CC1 Show InChI InChI=1S/C36H33N5O3/c1-2-33(42)38-28-14-12-27(13-15-28)35(43)39-29-17-20-41(21-18-29)23-24-8-10-26(11-9-24)34-30(25-6-4-3-5-7-25)22-31-32(40-34)16-19-37-36(31)44/h2-16,19,22,29H,1,17-18,20-21,23H2,(H,37,44)(H,38,42)(H,39,43)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.87E+3	n/a	n/a	n/a	n/a	n/a	n/a
TECHNISCHE UNIVERSITÄT DORTMUND US Patent					Assay Description iFLiK and HTRF studies were carried out as described in Z. Fang, J. R. Simard, D. Plenker, H. D. Nguyen, T. Phan, P. Wolle, S. Baumeister, D. Rauh, A...				US Patent US10550114 (2020) BindingDB Entry DOI: 10.7270/Q2DV1N97
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase [E17K] (Homo sapiens (Human))	BDBM431883 (US10550114, Compound 47) Show SMILES Fc1cc(NC(=C)C=C)ccc1C(=O)NC1CCN(Cc2ccc(cc2)-c2nc3cc[nH]c(=O)c3cc2-c2ccccc2)CC1 Show InChI InChI=1S/C37H34FN5O2/c1-3-24(2)40-29-13-14-30(33(38)21-29)37(45)41-28-16-19-43(20-17-28)23-25-9-11-27(12-10-25)35-31(26-7-5-4-6-8-26)22-32-34(42-35)15-18-39-36(32)44/h3-15,18,21-22,28,40H,1-2,16-17,19-20,23H2,(H,39,44)(H,41,45)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
TECHNISCHE UNIVERSITÄT DORTMUND US Patent					Assay Description iFLiK and HTRF studies were carried out as described in Z. Fang, J. R. Simard, D. Plenker, H. D. Nguyen, T. Phan, P. Wolle, S. Baumeister, D. Rauh, A...				US Patent US10550114 (2020) BindingDB Entry DOI: 10.7270/Q2DV1N97
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase [E17K] (Homo sapiens (Human))	BDBM50313650 (8-(4-(1-aminocyclobutyl)phenyl)-9-phenyl-[1,2,4]tr...) Show SMILES NC1(CCC1)c1ccc(cc1)-c1nc2ccn3c(n[nH]c3=O)c2cc1-c1ccccc1 Show InChI InChI=1S/C25H21N5O/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31/h1-3,5-11,14-15H,4,12-13,26H2,(H,29,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents	US Patent	n/a	n/a	3.49E+3	n/a	n/a	n/a	n/a	n/a	n/a
TECHNISCHE UNIVERSITÄT DORTMUND US Patent					Assay Description iFLiK and HTRF studies were carried out as described in Z. Fang, J. R. Simard, D. Plenker, H. D. Nguyen, T. Phan, P. Wolle, S. Baumeister, D. Rauh, A...				US Patent US10550114 (2020) BindingDB Entry DOI: 10.7270/Q2DV1N97
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase [E17K] (Homo sapiens (Human))	BDBM431876 (US10550114, Compound 31) Show SMILES C=CC(=O)Nc1ccc(cc1)N1CCN(Cc2ccc(cc2)-c2nc3cc[nH]c(=O)c3cc2-c2ccccc2)CC1 Show InChI InChI=1S/C34H31N5O2/c1-2-32(40)36-27-12-14-28(15-13-27)39-20-18-38(19-21-39)23-24-8-10-26(11-9-24)33-29(25-6-4-3-5-7-25)22-30-31(37-33)16-17-35-34(30)41/h2-17,22H,1,18-21,23H2,(H,35,41)(H,36,40)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.77E+3	n/a	n/a	n/a	n/a	n/a	n/a
TECHNISCHE UNIVERSITÄT DORTMUND US Patent					Assay Description iFLiK and HTRF studies were carried out as described in Z. Fang, J. R. Simard, D. Plenker, H. D. Nguyen, T. Phan, P. Wolle, S. Baumeister, D. Rauh, A...				US Patent US10550114 (2020) BindingDB Entry DOI: 10.7270/Q2DV1N97
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase [E17K] (Homo sapiens (Human))	BDBM431880 (US10550114, Compound 45) Show SMILES O=C(Nc1cccc(c1)C(=O)NC1CCN(Cc2ccc(cc2)-c2nc3cc[nH]c(=O)c3cc2-c2ccccc2)CC1)C(=C\C1CC1)\C#N Show InChI InChI=1S/C40H36N6O3/c41-24-31(21-26-9-10-26)39(48)44-33-8-4-7-30(22-33)38(47)43-32-16-19-46(20-17-32)25-27-11-13-29(14-12-27)37-34(28-5-2-1-3-6-28)23-35-36(45-37)15-18-42-40(35)49/h1-8,11-15,18,21-23,26,32H,9-10,16-17,19-20,25H2,(H,42,49)(H,43,47)(H,44,48)/b31-21+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.37E+4	n/a	n/a	n/a	n/a	n/a	n/a
TECHNISCHE UNIVERSITÄT DORTMUND US Patent					Assay Description iFLiK and HTRF studies were carried out as described in Z. Fang, J. R. Simard, D. Plenker, H. D. Nguyen, T. Phan, P. Wolle, S. Baumeister, D. Rauh, A...				US Patent US10550114 (2020) BindingDB Entry DOI: 10.7270/Q2DV1N97
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase [E17K] (Homo sapiens (Human))	BDBM431874 (US10550114, Compound 29) Show SMILES CN(CCc1ccc(cc1)N(C)C(=O)C=C)Cc1ccc(cc1)-c1nc2ccn(C)c(=O)c2cc1-c1ccccc1 Show InChI InChI=1S/C35H34N4O2/c1-5-33(40)39(4)29-17-13-25(14-18-29)19-21-37(2)24-26-11-15-28(16-12-26)34-30(27-9-7-6-8-10-27)23-31-32(36-34)20-22-38(3)35(31)41/h5-18,20,22-23H,1,19,21,24H2,2-4H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.81E+4	n/a	n/a	n/a	n/a	n/a	n/a
TECHNISCHE UNIVERSITÄT DORTMUND US Patent					Assay Description iFLiK and HTRF studies were carried out as described in Z. Fang, J. R. Simard, D. Plenker, H. D. Nguyen, T. Phan, P. Wolle, S. Baumeister, D. Rauh, A...				US Patent US10550114 (2020) BindingDB Entry DOI: 10.7270/Q2DV1N97
					More data for this Ligand-Target Pair