Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for entry = 2804   

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
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM24855 (4-{1,2-dihydrospiro[indole-3,4'-piperidine]}-7H-py...) Show SMILES N#Cc1c[nH]c2ncnc(N3CC4(CCNCC4)c4ccccc34)c12 Show InChI InChI=1S/C19H18N6/c20-9-13-10-22-17-16(13)18(24-12-23-17)25-11-19(5-7-21-8-6-19)14-3-1-2-4-15(14)25/h1-4,10,12,21H,5-8,11H2,(H,22,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	7.5	22
Pfizer					Assay Description A fluorescence polarization IMAP type assay is used. After a 90 min incubation of reaction mixtures containing enzyme, substrate, and inhibitor, IMAP...				Bioorg Med Chem Lett 18: 3359-63 (2008) Article DOI: 10.1016/j.bmcl.2008.04.034 BindingDB Entry DOI: 10.7270/Q2M043QC
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM24848 (5-fluoro-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,2-d...) Show SMILES Fc1ccc2N(CC3(CCNCC3)c2c1)c1ncnc2[nH]ccc12 Show InChI InChI=1S/C18H18FN5/c19-12-1-2-15-14(9-12)18(4-7-20-8-5-18)10-24(15)17-13-3-6-21-16(13)22-11-23-17/h1-3,6,9,11,20H,4-5,7-8,10H2,(H,21,22,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.10	n/a	n/a	n/a	n/a	7.5	22
Pfizer					Assay Description A fluorescence polarization IMAP type assay is used. After a 90 min incubation of reaction mixtures containing enzyme, substrate, and inhibitor, IMAP...				Bioorg Med Chem Lett 18: 3359-63 (2008) Article DOI: 10.1016/j.bmcl.2008.04.034 BindingDB Entry DOI: 10.7270/Q2M043QC
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM24853 (1-{5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,2-d...) Show SMILES Cc1c[nH]c2ncnc(N3CC4(CCNCC4)c4ccccc34)c12 Show InChI InChI=1S/C19H21N5/c1-13-10-21-17-16(13)18(23-12-22-17)24-11-19(6-8-20-9-7-19)14-4-2-3-5-15(14)24/h2-5,10,12,20H,6-9,11H2,1H3,(H,21,22,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.80	n/a	n/a	n/a	n/a	7.5	22
Pfizer					Assay Description A fluorescence polarization IMAP type assay is used. After a 90 min incubation of reaction mixtures containing enzyme, substrate, and inhibitor, IMAP...				Bioorg Med Chem Lett 18: 3359-63 (2008) Article DOI: 10.1016/j.bmcl.2008.04.034 BindingDB Entry DOI: 10.7270/Q2M043QC
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM24847 (5-chloro-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,2-d...) Show SMILES Clc1ccc2N(CC3(CCNCC3)c2c1)c1ncnc2[nH]ccc12 Show InChI InChI=1S/C18H18ClN5/c19-12-1-2-15-14(9-12)18(4-7-20-8-5-18)10-24(15)17-13-3-6-21-16(13)22-11-23-17/h1-3,6,9,11,20H,4-5,7-8,10H2,(H,21,22,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.80	n/a	n/a	n/a	n/a	7.5	22
Pfizer					Assay Description A fluorescence polarization IMAP type assay is used. After a 90 min incubation of reaction mixtures containing enzyme, substrate, and inhibitor, IMAP...				Bioorg Med Chem Lett 18: 3359-63 (2008) Article DOI: 10.1016/j.bmcl.2008.04.034 BindingDB Entry DOI: 10.7270/Q2M043QC
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM24846 (1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,2-dihydrospi...) Show SMILES C1N(c2ccccc2C11CCNCC1)c1ncnc2[nH]ccc12 Show InChI InChI=1S/C18H19N5/c1-2-4-15-14(3-1)18(6-9-19-10-7-18)11-23(15)17-13-5-8-20-16(13)21-12-22-17/h1-5,8,12,19H,6-7,9-11H2,(H,20,21,22)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.30	n/a	n/a	n/a	n/a	7.5	22
Pfizer					Assay Description A fluorescence polarization IMAP type assay is used. After a 90 min incubation of reaction mixtures containing enzyme, substrate, and inhibitor, IMAP...				Bioorg Med Chem Lett 18: 3359-63 (2008) Article DOI: 10.1016/j.bmcl.2008.04.034 BindingDB Entry DOI: 10.7270/Q2M043QC
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM24852 (1-{5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,2-d...) Show SMILES Clc1c[nH]c2ncnc(N3CC4(CCNCC4)c4ccccc34)c12 Show InChI InChI=1S/C18H18ClN5/c19-13-9-21-16-15(13)17(23-11-22-16)24-10-18(5-7-20-8-6-18)12-3-1-2-4-14(12)24/h1-4,9,11,20H,5-8,10H2,(H,21,22,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.80	n/a	n/a	n/a	n/a	7.5	22
Pfizer					Assay Description A fluorescence polarization IMAP type assay is used. After a 90 min incubation of reaction mixtures containing enzyme, substrate, and inhibitor, IMAP...				Bioorg Med Chem Lett 18: 3359-63 (2008) Article DOI: 10.1016/j.bmcl.2008.04.034 BindingDB Entry DOI: 10.7270/Q2M043QC
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM24849 (1'-methyl-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,2-...) Show SMILES CN1CCC2(CN(c3ccccc23)c2ncnc3[nH]ccc23)CC1 Show InChI InChI=1S/C19H21N5/c1-23-10-7-19(8-11-23)12-24(16-5-3-2-4-15(16)19)18-14-6-9-20-17(14)21-13-22-18/h2-6,9,13H,7-8,10-12H2,1H3,(H,20,21,22)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	12.7	n/a	n/a	n/a	n/a	7.5	22
Pfizer					Assay Description A fluorescence polarization IMAP type assay is used. After a 90 min incubation of reaction mixtures containing enzyme, substrate, and inhibitor, IMAP...				Bioorg Med Chem Lett 18: 3359-63 (2008) Article DOI: 10.1016/j.bmcl.2008.04.034 BindingDB Entry DOI: 10.7270/Q2M043QC
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM24845 (5-chloro-4-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5...) Show SMILES Clc1c[nH]c2ncnc(N3CCc4nc[nH]c4C3)c12 Show InChI InChI=1S/C12H11ClN6/c13-7-3-14-11-10(7)12(18-6-17-11)19-2-1-8-9(4-19)16-5-15-8/h3,5-6H,1-2,4H2,(H,15,16)(H,14,17,18)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	7.5	22
Pfizer					Assay Description A fluorescence polarization IMAP type assay is used. After a 90 min incubation of reaction mixtures containing enzyme, substrate, and inhibitor, IMAP...				Bioorg Med Chem Lett 18: 3359-63 (2008) Article DOI: 10.1016/j.bmcl.2008.04.034 BindingDB Entry DOI: 10.7270/Q2M043QC
					More data for this Ligand-Target Pair				3D Structure (crystal)
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM24841 (N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-py...) Show SMILES Cc1nnc([nH]1)-c1ccccc1Nc1ncnc2[nH]ccc12 Show InChI InChI=1S/C15H13N7/c1-9-19-15(22-21-9)10-4-2-3-5-12(10)20-14-11-6-7-16-13(11)17-8-18-14/h2-8H,1H3,(H,19,21,22)(H2,16,17,18,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	151	n/a	n/a	n/a	n/a	7.5	22
Pfizer					Assay Description A fluorescence polarization IMAP type assay is used. After a 90 min incubation of reaction mixtures containing enzyme, substrate, and inhibitor, IMAP...				Bioorg Med Chem Lett 18: 3359-63 (2008) Article DOI: 10.1016/j.bmcl.2008.04.034 BindingDB Entry DOI: 10.7270/Q2M043QC
					More data for this Ligand-Target Pair				3D Structure (crystal)
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM24842 (N-[4-chloro-2-(5-methyl-4H-1,2,4-triazol-3-yl)phen...) Show SMILES Cc1nnc([nH]1)-c1cc(Cl)ccc1Nc1ncnc2[nH]ccc12 Show InChI InChI=1S/C15H12ClN7/c1-8-20-15(23-22-8)11-6-9(16)2-3-12(11)21-14-10-4-5-17-13(10)18-7-19-14/h2-7H,1H3,(H,20,22,23)(H2,17,18,19,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	171	n/a	n/a	n/a	n/a	7.5	22
Pfizer					Assay Description A fluorescence polarization IMAP type assay is used. After a 90 min incubation of reaction mixtures containing enzyme, substrate, and inhibitor, IMAP...				Bioorg Med Chem Lett 18: 3359-63 (2008) Article DOI: 10.1016/j.bmcl.2008.04.034 BindingDB Entry DOI: 10.7270/Q2M043QC
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM24837 (N-[2-(4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3...) Show SMILES N(c1ccccc1-c1nnc[nH]1)c1ncnc2[nH]ccc12 Show InChI InChI=1S/C14H11N7/c1-2-4-11(9(3-1)14-18-8-19-21-14)20-13-10-5-6-15-12(10)16-7-17-13/h1-8H,(H,18,19,21)(H2,15,16,17,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	7.5	22
Pfizer					Assay Description A fluorescence polarization IMAP type assay is used. After a 90 min incubation of reaction mixtures containing enzyme, substrate, and inhibitor, IMAP...				Bioorg Med Chem Lett 18: 3359-63 (2008) Article DOI: 10.1016/j.bmcl.2008.04.034 BindingDB Entry DOI: 10.7270/Q2M043QC
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM24844 (5-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3H,4H,5H,6H,7H...) Show SMILES C1Cc2nc[nH]c2CN1c1ncnc2[nH]ccc12 Show InChI InChI=1S/C12H12N6/c1-3-13-11-8(1)12(17-7-16-11)18-4-2-9-10(5-18)15-6-14-9/h1,3,6-7H,2,4-5H2,(H,14,15)(H,13,16,17)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	294	n/a	n/a	n/a	n/a	7.5	22
Pfizer					Assay Description A fluorescence polarization IMAP type assay is used. After a 90 min incubation of reaction mixtures containing enzyme, substrate, and inhibitor, IMAP...				Bioorg Med Chem Lett 18: 3359-63 (2008) Article DOI: 10.1016/j.bmcl.2008.04.034 BindingDB Entry DOI: 10.7270/Q2M043QC
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM24840 (5-chloro-N-[2-(4H-1,2,4-triazol-3-yl)phenyl]-7H-py...) Show SMILES Clc1c[nH]c2ncnc(Nc3ccccc3-c3nnc[nH]3)c12 Show InChI InChI=1S/C14H10ClN7/c15-9-5-16-13-11(9)14(18-6-17-13)21-10-4-2-1-3-8(10)12-19-7-20-22-12/h1-7H,(H,19,20,22)(H2,16,17,18,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	318	n/a	n/a	n/a	n/a	7.5	22
Pfizer					Assay Description A fluorescence polarization IMAP type assay is used. After a 90 min incubation of reaction mixtures containing enzyme, substrate, and inhibitor, IMAP...				Bioorg Med Chem Lett 18: 3359-63 (2008) Article DOI: 10.1016/j.bmcl.2008.04.034 BindingDB Entry DOI: 10.7270/Q2M043QC
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM24839 (5-methyl-N-[2-(4H-1,2,4-triazol-3-yl)phenyl]-7H-py...) Show SMILES Cc1c[nH]c2ncnc(Nc3ccccc3-c3nnc[nH]3)c12 Show InChI InChI=1S/C15H13N7/c1-9-6-16-14-12(9)15(18-7-17-14)21-11-5-3-2-4-10(11)13-19-8-20-22-13/h2-8H,1H3,(H,19,20,22)(H2,16,17,18,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	425	n/a	n/a	n/a	n/a	7.5	22
Pfizer					Assay Description A fluorescence polarization IMAP type assay is used. After a 90 min incubation of reaction mixtures containing enzyme, substrate, and inhibitor, IMAP...				Bioorg Med Chem Lett 18: 3359-63 (2008) Article DOI: 10.1016/j.bmcl.2008.04.034 BindingDB Entry DOI: 10.7270/Q2M043QC
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM24854 (1-{5-benzyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,2-d...) Show SMILES C(c1c[nH]c2ncnc(N3CC4(CCNCC4)c4ccccc34)c12)c1ccccc1 Show InChI InChI=1S/C25H25N5/c1-2-6-18(7-3-1)14-19-15-27-23-22(19)24(29-17-28-23)30-16-25(10-12-26-13-11-25)20-8-4-5-9-21(20)30/h1-9,15,17,26H,10-14,16H2,(H,27,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.33E+3	n/a	n/a	n/a	n/a	7.5	22
Pfizer					Assay Description A fluorescence polarization IMAP type assay is used. After a 90 min incubation of reaction mixtures containing enzyme, substrate, and inhibitor, IMAP...				Bioorg Med Chem Lett 18: 3359-63 (2008) Article DOI: 10.1016/j.bmcl.2008.04.034 BindingDB Entry DOI: 10.7270/Q2M043QC
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM24850 (1-(5-fluoro-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,...) Show SMILES CC(=O)N1CCC2(CN(c3ccc(F)cc23)c2ncnc3[nH]ccc23)CC1 Show InChI InChI=1S/C20H20FN5O/c1-13(27)25-8-5-20(6-9-25)11-26(17-3-2-14(21)10-16(17)20)19-15-4-7-22-18(15)23-12-24-19/h2-4,7,10,12H,5-6,8-9,11H2,1H3,(H,22,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.79E+3	n/a	n/a	n/a	n/a	7.5	22
Pfizer					Assay Description A fluorescence polarization IMAP type assay is used. After a 90 min incubation of reaction mixtures containing enzyme, substrate, and inhibitor, IMAP...				Bioorg Med Chem Lett 18: 3359-63 (2008) Article DOI: 10.1016/j.bmcl.2008.04.034 BindingDB Entry DOI: 10.7270/Q2M043QC
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM24851 (5-fluoro-1'-methanesulfonyl-1-{7H-pyrrolo[2,3-d]py...) Show SMILES CS(=O)(=O)N1CCC2(CN(c3ccc(F)cc23)c2ncnc3[nH]ccc23)CC1 Show InChI InChI=1S/C19H20FN5O2S/c1-28(26,27)24-8-5-19(6-9-24)11-25(16-3-2-13(20)10-15(16)19)18-14-4-7-21-17(14)22-12-23-18/h2-4,7,10,12H,5-6,8-9,11H2,1H3,(H,21,22,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.19E+3	n/a	n/a	n/a	n/a	7.5	22
Pfizer					Assay Description A fluorescence polarization IMAP type assay is used. After a 90 min incubation of reaction mixtures containing enzyme, substrate, and inhibitor, IMAP...				Bioorg Med Chem Lett 18: 3359-63 (2008) Article DOI: 10.1016/j.bmcl.2008.04.034 BindingDB Entry DOI: 10.7270/Q2M043QC
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM24843 (N-[5-chloro-2-(5-methyl-4H-1,2,4-triazol-3-yl)phen...) Show SMILES Cc1nnc([nH]1)-c1ccc(Cl)cc1Nc1ncnc2[nH]ccc12 Show InChI InChI=1S/C15H12ClN7/c1-8-20-15(23-22-8)10-3-2-9(16)6-12(10)21-14-11-4-5-17-13(11)18-7-19-14/h2-7H,1H3,(H,20,22,23)(H2,17,18,19,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	7.5	22
Pfizer					Assay Description A fluorescence polarization IMAP type assay is used. After a 90 min incubation of reaction mixtures containing enzyme, substrate, and inhibitor, IMAP...				Bioorg Med Chem Lett 18: 3359-63 (2008) Article DOI: 10.1016/j.bmcl.2008.04.034 BindingDB Entry DOI: 10.7270/Q2M043QC
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM24838 (7-methyl-N-[2-(4H-1,2,4-triazol-3-yl)phenyl]-7H-py...) Show SMILES Cn1ccc2c(Nc3ccccc3-c3nnc[nH]3)ncnc12 Show InChI InChI=1S/C15H13N7/c1-22-7-6-11-13(16-8-18-15(11)22)20-12-5-3-2-4-10(12)14-17-9-19-21-14/h2-9H,1H3,(H,16,18,20)(H,17,19,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	7.5	22
Pfizer					Assay Description A fluorescence polarization IMAP type assay is used. After a 90 min incubation of reaction mixtures containing enzyme, substrate, and inhibitor, IMAP...				Bioorg Med Chem Lett 18: 3359-63 (2008) Article DOI: 10.1016/j.bmcl.2008.04.034 BindingDB Entry DOI: 10.7270/Q2M043QC
					More data for this Ligand-Target Pair