Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50009306   

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
DNA-dependent protein kinase catalytic subunit (Homo sapiens (Human))	BDBM413460 (9-cyclohexyl-7-methyl-2-((7-methyl-[1,2,4]triazolo...) Show SMILES Cc1cc2ncnn2cc1Nc1ncc2n(C)c(=O)n(C3CCCCC3)c2n1 Show InChI InChI=1S/C19H22N8O/c1-12-8-16-21-11-22-26(16)10-14(12)23-18-20-9-15-17(24-18)27(19(28)25(15)2)13-6-4-3-5-7-13/h8-11,13H,3-7H2,1-2H3,(H,20,23,24)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	UniChem	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr foll...				J Med Chem 63: 3461-3471 (2020) Article DOI: 10.1021/acs.jmedchem.9b01684 BindingDB Entry DOI: 10.7270/Q22Z18Z4
					More data for this Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit (Homo sapiens (Human))	BDBM50526928 (CHEMBL4555040) Show SMILES COc1ccc(Nc2ncc3n(C)c(=O)n([C@H]4CC[C@H](O)CC4)c3n2)c(C)c1 |r,wU:19.19,wD:16.15,(18.33,-22.45,;16.99,-21.68,;15.66,-22.46,;14.32,-21.69,;12.99,-22.47,;12.99,-24.01,;11.65,-24.78,;10.33,-24.01,;9,-24.78,;7.67,-24.02,;7.66,-22.47,;6.52,-21.43,;5.02,-21.75,;7.14,-20.03,;6.38,-18.69,;8.67,-20.19,;9.69,-19.04,;11.19,-19.36,;12.22,-18.22,;11.75,-16.76,;12.78,-15.63,;10.25,-16.44,;9.21,-17.58,;9,-21.69,;10.34,-22.47,;14.33,-24.78,;14.33,-26.32,;15.67,-24.01,)| Show InChI InChI=1S/C20H25N5O3/c1-12-10-15(28-3)8-9-16(12)22-19-21-11-17-18(23-19)25(20(27)24(17)2)13-4-6-14(26)7-5-13/h8-11,13-14,26H,4-7H2,1-3H3,(H,21,22,23)/t13-,14-	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr foll...				J Med Chem 63: 3461-3471 (2020) Article DOI: 10.1021/acs.jmedchem.9b01684 BindingDB Entry DOI: 10.7270/Q22Z18Z4
					More data for this Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit (Homo sapiens (Human))	BDBM413448 (9-((1r,4r)-4-hydroxycyclohexyl)-7-methyl-2-((7-met...) Show SMILES Cc1cc2ncnn2cc1Nc1ncc2n(C)c(=O)n([C@H]3CC[C@H](O)CC3)c2n1 |r,wU:23.25,wD:20.21,(-.77,3.78,;-2.1,3.01,;-3.44,3.78,;-4.77,3.01,;-6.24,3.49,;-7.14,2.24,;-6.24,1,;-4.77,1.47,;-3.44,.7,;-2.1,1.47,;-.77,.7,;.56,1.47,;.56,3.01,;1.9,3.78,;3.23,3.01,;4.7,3.49,;5.17,4.95,;5.6,2.24,;7.14,2.24,;4.7,1,;5.09,-.49,;4.01,-1.58,;4.4,-3.07,;5.89,-3.47,;6.29,-4.95,;6.98,-2.38,;6.58,-.89,;3.23,1.47,;1.9,.7,)| Show InChI InChI=1S/C19H22N8O2/c1-11-7-16-21-10-22-26(16)9-14(11)23-18-20-8-15-17(24-18)27(19(29)25(15)2)12-3-5-13(28)6-4-12/h7-10,12-13,28H,3-6H2,1-2H3,(H,20,23,24)/t12-,13-	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	UniChem	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr foll...				J Med Chem 63: 3461-3471 (2020) Article DOI: 10.1021/acs.jmedchem.9b01684 BindingDB Entry DOI: 10.7270/Q22Z18Z4
					More data for this Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit (Homo sapiens (Human))	BDBM50526932 (CHEMBL4474647) Show SMILES Cc1cc2nccn2cc1Nc1ncc2n(C)c(=O)n(C3CCOCC3)c2n1 Show InChI InChI=1S/C19H21N7O2/c1-12-9-16-20-5-6-25(16)11-14(12)22-18-21-10-15-17(23-18)26(19(27)24(15)2)13-3-7-28-8-4-13/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,21,22,23)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr foll...				J Med Chem 63: 3461-3471 (2020) Article DOI: 10.1021/acs.jmedchem.9b01684 BindingDB Entry DOI: 10.7270/Q22Z18Z4
					More data for this Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit (Homo sapiens (Human))	BDBM50526936 (CHEMBL4450232) Show SMILES Cc1cc2ncnn2cc1Nc1ncc2n(C)c(=O)n(C3CCC(F)(F)CC3)c2n1 Show InChI InChI=1S/C19H20F2N8O/c1-11-7-15-23-10-24-28(15)9-13(11)25-17-22-8-14-16(26-17)29(18(30)27(14)2)12-3-5-19(20,21)6-4-12/h7-10,12H,3-6H2,1-2H3,(H,22,25,26)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr foll...				J Med Chem 63: 3461-3471 (2020) Article DOI: 10.1021/acs.jmedchem.9b01684 BindingDB Entry DOI: 10.7270/Q22Z18Z4
					More data for this Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit (Homo sapiens (Human))	BDBM413457 (9-((1s,4s)-4-hydroxy-4-methylcyclohexyl)-7-methyl-...) Show SMILES Cc1cc2ncnn2cc1Nc1ncc2n(C)c(=O)n([C@H]3CC[C@@](C)(O)CC3)c2n1 |r,wU:20.21,23.26,wD:23.25,(3.5,1.28,;3.5,2.82,;4.83,3.59,;4.83,5.13,;5.97,6.16,;5.35,7.57,;3.82,7.41,;3.5,5.9,;2.16,5.13,;2.16,3.59,;.83,2.82,;-.51,3.59,;-1.84,2.82,;-3.17,3.59,;-3.17,5.13,;-4.32,6.16,;-5.8,5.76,;-3.69,7.57,;-4.46,8.9,;-2.16,7.41,;-1.07,8.5,;-1.47,9.99,;-.38,11.07,;1.11,10.68,;1.11,12.22,;2.59,11.07,;1.51,9.19,;.42,8.1,;-1.84,5.9,;-.51,5.13,)| Show InChI InChI=1S/C20H24N8O2/c1-12-8-16-22-11-23-27(16)10-14(12)24-18-21-9-15-17(25-18)28(19(29)26(15)3)13-4-6-20(2,30)7-5-13/h8-11,13,30H,4-7H2,1-3H3,(H,21,24,25)/t13-,20+	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	UniChem	Article PubMed	n/a	n/a	63	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr foll...				J Med Chem 63: 3461-3471 (2020) Article DOI: 10.1021/acs.jmedchem.9b01684 BindingDB Entry DOI: 10.7270/Q22Z18Z4
					More data for this Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit (Homo sapiens (Human))	BDBM413450 (7-methyl-2-((7-methyl-[1,2,4]triazolo[1,5-a]pyridi...) Show SMILES Cc1cc2ncnn2cc1Nc1ncc2n(C)c(=O)n(C3CCOCC3)c2n1 Show InChI InChI=1S/C18H20N8O2/c1-11-7-15-20-10-21-25(15)9-13(11)22-17-19-8-14-16(23-17)26(18(27)24(14)2)12-3-5-28-6-4-12/h7-10,12H,3-6H2,1-2H3,(H,19,22,23)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PDB UniChem	PDB Article PubMed	n/a	n/a	91	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr foll...				J Med Chem 63: 3461-3471 (2020) Article DOI: 10.1021/acs.jmedchem.9b01684 BindingDB Entry DOI: 10.7270/Q22Z18Z4
					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA-dependent protein kinase catalytic subunit (Homo sapiens (Human))	BDBM413450 (7-methyl-2-((7-methyl-[1,2,4]triazolo[1,5-a]pyridi...) Show SMILES Cc1cc2ncnn2cc1Nc1ncc2n(C)c(=O)n(C3CCOCC3)c2n1 Show InChI InChI=1S/C18H20N8O2/c1-11-7-15-20-10-21-25(15)9-13(11)22-17-19-8-14-16(23-17)26(18(27)24(14)2)12-3-5-28-6-4-12/h7-10,12H,3-6H2,1-2H3,(H,19,22,23)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PDB UniChem	PDB Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr foll...				J Med Chem 63: 3461-3471 (2020) Article DOI: 10.1021/acs.jmedchem.9b01684 BindingDB Entry DOI: 10.7270/Q22Z18Z4
					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA-dependent protein kinase catalytic subunit (Homo sapiens (Human))	BDBM413456 (9-((1r,4r)-4-hydroxy-4-methylcyclohexyl)-7-methyl-...) Show SMILES Cc1cc2ncnn2cc1Nc1ncc2n(C)c(=O)n([C@H]3CC[C@](C)(O)CC3)c2n1 |r,wU:20.21,23.25,wD:23.26,(3.5,1.28,;3.5,2.82,;4.83,3.59,;4.83,5.13,;5.97,6.16,;5.35,7.57,;3.82,7.41,;3.5,5.9,;2.16,5.13,;2.16,3.59,;.83,2.82,;-.51,3.59,;-1.84,2.82,;-3.17,3.59,;-3.17,5.13,;-4.32,6.16,;-5.8,5.76,;-3.69,7.57,;-4.46,8.9,;-2.16,7.41,;-1.07,8.5,;-1.47,9.99,;-.38,11.07,;1.11,10.68,;2.59,11.07,;1.11,12.22,;1.51,9.19,;.42,8.1,;-1.84,5.9,;-.51,5.13,)| Show InChI InChI=1S/C20H24N8O2/c1-12-8-16-22-11-23-27(16)10-14(12)24-18-21-9-15-17(25-18)28(19(29)26(15)3)13-4-6-20(2,30)7-5-13/h8-11,13,30H,4-7H2,1-3H3,(H,21,24,25)/t13-,20-	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	UniChem	Article PubMed	n/a	n/a	126	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr foll...				J Med Chem 63: 3461-3471 (2020) Article DOI: 10.1021/acs.jmedchem.9b01684 BindingDB Entry DOI: 10.7270/Q22Z18Z4
					More data for this Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit (Homo sapiens (Human))	BDBM50526931 (CHEMBL4474502) Show SMILES COc1ccc(C)c(Nc2ncc3n(C)c(=O)n([C@H]4CC[C@H](O)CC4)c3n2)c1 |r,wU:21.21,wD:18.17,(65.59,-35.67,;64.26,-36.43,;64.26,-37.97,;65.61,-38.75,;65.6,-40.29,;64.26,-41.06,;64.25,-42.6,;62.93,-40.28,;61.59,-41.05,;60.26,-40.28,;58.93,-41.04,;57.6,-40.28,;57.59,-38.73,;56.44,-37.69,;54.94,-38.01,;57.07,-36.28,;56.3,-34.94,;58.6,-36.44,;59.63,-35.29,;61.13,-35.61,;62.16,-34.48,;61.69,-33.01,;62.72,-31.87,;60.18,-32.69,;59.15,-33.83,;58.93,-37.95,;60.27,-38.73,;62.93,-38.74,)| Show InChI InChI=1S/C20H25N5O3/c1-12-4-9-15(28-3)10-16(12)22-19-21-11-17-18(23-19)25(20(27)24(17)2)13-5-7-14(26)8-6-13/h4,9-11,13-14,26H,5-8H2,1-3H3,(H,21,22,23)/t13-,14-	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	126	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr foll...				J Med Chem 63: 3461-3471 (2020) Article DOI: 10.1021/acs.jmedchem.9b01684 BindingDB Entry DOI: 10.7270/Q22Z18Z4
					More data for this Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit (Homo sapiens (Human))	BDBM50526941 (CHEMBL4459057) Show SMILES COc1ccc(Nc2ncc3[nH]c(=O)n([C@H]4CC[C@H](O)CC4)c3n2)c(C)c1 |r,wU:18.18,wD:15.14,(42.18,-22.41,;40.84,-21.64,;39.51,-22.42,;38.17,-21.65,;36.84,-22.42,;36.84,-23.97,;35.5,-24.73,;34.17,-23.97,;32.85,-24.73,;31.52,-23.97,;31.51,-22.42,;30.37,-21.39,;30.99,-19.99,;30.22,-18.65,;32.52,-20.15,;33.54,-19.01,;35.04,-19.33,;36.06,-18.19,;35.59,-16.73,;36.62,-15.59,;34.09,-16.41,;33.06,-17.55,;32.84,-21.65,;34.18,-22.43,;38.17,-24.74,;38.17,-26.28,;39.51,-23.97,)| Show InChI InChI=1S/C19H23N5O3/c1-11-9-14(27-2)7-8-15(11)21-18-20-10-16-17(23-18)24(19(26)22-16)12-3-5-13(25)6-4-12/h7-10,12-13,25H,3-6H2,1-2H3,(H,22,26)(H,20,21,23)/t12-,13-	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	158	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr foll...				J Med Chem 63: 3461-3471 (2020) Article DOI: 10.1021/acs.jmedchem.9b01684 BindingDB Entry DOI: 10.7270/Q22Z18Z4
					More data for this Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit (Homo sapiens (Human))	BDBM50526929 (CHEMBL4449235) Show SMILES Cc1ccccc1Nc1ncc2n(C)c(=O)n([C@H]3CC[C@H](O)CC3)c2n1 |r,wU:20.21,wD:17.17,(63.68,-26.71,;63.69,-25.17,;65.03,-24.41,;65.04,-22.86,;63.69,-22.09,;62.36,-22.86,;62.37,-24.39,;61.03,-25.16,;59.7,-24.39,;58.37,-25.16,;57.03,-24.4,;57.03,-22.84,;55.88,-21.81,;54.38,-22.13,;56.51,-20.4,;55.74,-19.06,;58.04,-20.56,;59.06,-19.41,;60.57,-19.73,;61.59,-18.59,;61.12,-17.13,;62.15,-15.99,;59.62,-16.81,;58.58,-17.95,;58.37,-22.07,;59.71,-22.85,)| Show InChI InChI=1S/C19H23N5O2/c1-12-5-3-4-6-15(12)21-18-20-11-16-17(22-18)24(19(26)23(16)2)13-7-9-14(25)10-8-13/h3-6,11,13-14,25H,7-10H2,1-2H3,(H,20,21,22)/t13-,14-	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	251	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr foll...				J Med Chem 63: 3461-3471 (2020) Article DOI: 10.1021/acs.jmedchem.9b01684 BindingDB Entry DOI: 10.7270/Q22Z18Z4
					More data for this Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit (Homo sapiens (Human))	BDBM50526938 (CHEMBL4553941) Show SMILES Cc1cc2nccn2cc1Nc1ncc2n(C)c(=O)n([C@H]3CC[C@H](O)CC3)c2n1 |r,wU:23.25,wD:20.21,(64.98,-58.36,;64.99,-56.83,;66.33,-56.06,;66.33,-54.51,;67.47,-53.48,;66.84,-52.07,;65.31,-52.23,;64.99,-53.74,;63.66,-54.51,;63.66,-56.05,;62.32,-56.81,;60.99,-56.04,;59.67,-56.81,;58.33,-56.05,;58.33,-54.5,;57.18,-53.47,;55.68,-53.79,;57.81,-52.06,;57.04,-50.72,;59.34,-52.22,;60.36,-51.07,;61.86,-51.39,;62.89,-50.25,;62.42,-48.79,;63.45,-47.65,;60.91,-48.47,;59.88,-49.61,;59.66,-53.73,;61,-54.5,)| Show InChI InChI=1S/C20H23N7O2/c1-12-9-17-21-7-8-26(17)11-15(12)23-19-22-10-16-18(24-19)27(20(29)25(16)2)13-3-5-14(28)6-4-13/h7-11,13-14,28H,3-6H2,1-2H3,(H,22,23,24)/t13-,14-	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	251	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr foll...				J Med Chem 63: 3461-3471 (2020) Article DOI: 10.1021/acs.jmedchem.9b01684 BindingDB Entry DOI: 10.7270/Q22Z18Z4
					More data for this Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit (Homo sapiens (Human))	BDBM50526937 (CHEMBL4483014) Show SMILES COc1ccc(Nc2ncc3n(C)c(=O)n(C4CCCC4)c3n2)c(C)c1 Show InChI InChI=1S/C19H23N5O2/c1-12-10-14(26-3)8-9-15(12)21-18-20-11-16-17(22-18)24(19(25)23(16)2)13-6-4-5-7-13/h8-11,13H,4-7H2,1-3H3,(H,20,21,22)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	316	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr foll...				J Med Chem 63: 3461-3471 (2020) Article DOI: 10.1021/acs.jmedchem.9b01684 BindingDB Entry DOI: 10.7270/Q22Z18Z4
					More data for this Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit (Homo sapiens (Human))	BDBM50526933 (CHEMBL4438672) Show SMILES COc1ccc(Nc2ncc3n(C)c(=O)n(C4CCCCC4)c3n2)c(C)c1 Show InChI InChI=1S/C20H25N5O2/c1-13-11-15(27-3)9-10-16(13)22-19-21-12-17-18(23-19)25(20(26)24(17)2)14-7-5-4-6-8-14/h9-12,14H,4-8H2,1-3H3,(H,21,22,23)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	398	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr foll...				J Med Chem 63: 3461-3471 (2020) Article DOI: 10.1021/acs.jmedchem.9b01684 BindingDB Entry DOI: 10.7270/Q22Z18Z4
					More data for this Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit (Homo sapiens (Human))	BDBM50526934 (CHEMBL4466619) Show SMILES COc1ccc(Nc2ncc3n(C)c(=O)n([C@H]4CC[C@H](O)CC4)c3n2)cc1 |r,wU:19.19,wD:16.15,(17.81,-39.24,;16.48,-38.47,;15.15,-39.24,;15.15,-40.78,;13.81,-41.55,;12.48,-40.77,;11.14,-41.53,;9.81,-40.76,;8.49,-41.53,;7.15,-40.77,;7.15,-39.22,;6,-38.19,;4.5,-38.51,;6.63,-36.78,;5.86,-35.44,;8.16,-36.94,;9.18,-35.79,;10.68,-36.11,;11.71,-34.97,;11.24,-33.51,;12.27,-32.37,;9.73,-33.19,;8.7,-34.33,;8.48,-38.45,;9.82,-39.22,;12.48,-39.23,;13.81,-38.46,)| Show InChI InChI=1S/C19H23N5O3/c1-23-16-11-20-18(21-12-3-9-15(27-2)10-4-12)22-17(16)24(19(23)26)13-5-7-14(25)8-6-13/h3-4,9-11,13-14,25H,5-8H2,1-2H3,(H,20,21,22)/t13-,14-	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.26E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr foll...				J Med Chem 63: 3461-3471 (2020) Article DOI: 10.1021/acs.jmedchem.9b01684 BindingDB Entry DOI: 10.7270/Q22Z18Z4
					More data for this Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit (Homo sapiens (Human))	BDBM50526935 (CHEMBL4529390) Show SMILES Cc1c(Nc2ncc3n(C)c(=O)n([C@H]4CC[C@H](O)CC4)c3n2)ccc2nccn12 |r,wU:16.16,wD:13.12,(36.89,-53.69,;38.22,-54.46,;38.22,-55.99,;36.88,-56.76,;35.56,-55.99,;34.23,-56.76,;32.89,-56,;32.89,-54.45,;31.74,-53.41,;30.24,-53.73,;32.37,-52,;31.6,-50.67,;33.9,-52.16,;34.92,-51.01,;36.43,-51.33,;37.45,-50.2,;36.98,-48.73,;38.01,-47.6,;35.48,-48.41,;34.44,-49.56,;34.23,-53.67,;35.57,-54.45,;39.55,-56.77,;40.89,-56.01,;40.89,-54.46,;42.04,-53.42,;41.4,-52.01,;39.87,-52.18,;39.55,-53.69,)| Show InChI InChI=1S/C20H23N7O2/c1-12-15(7-8-17-21-9-10-26(12)17)23-19-22-11-16-18(24-19)27(20(29)25(16)2)13-3-5-14(28)6-4-13/h7-11,13-14,28H,3-6H2,1-2H3,(H,22,23,24)/t13-,14-	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr foll...				J Med Chem 63: 3461-3471 (2020) Article DOI: 10.1021/acs.jmedchem.9b01684 BindingDB Entry DOI: 10.7270/Q22Z18Z4
					More data for this Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit (Homo sapiens (Human))	BDBM50526930 (CHEMBL4456514) Show SMILES Cn1c2cnc(Nc3ccccc3)nc2n([C@H]2CC[C@H](O)CC2)c1=O |r,wU:19.21,wD:16.17,(29.71,-38.04,;31.22,-37.72,;32.36,-38.76,;32.37,-40.31,;33.7,-41.07,;35.03,-40.3,;36.36,-41.07,;37.7,-40.3,;39.02,-41.08,;40.36,-40.32,;40.37,-38.77,;39.02,-38,;37.69,-38.77,;35.04,-38.76,;33.7,-37.98,;33.37,-36.47,;34.39,-35.32,;35.9,-35.64,;36.92,-34.51,;36.45,-33.04,;37.48,-31.91,;34.95,-32.72,;33.91,-33.87,;31.84,-36.31,;31.07,-34.98,)| Show InChI InChI=1S/C18H21N5O2/c1-22-15-11-19-17(20-12-5-3-2-4-6-12)21-16(15)23(18(22)25)13-7-9-14(24)10-8-13/h2-6,11,13-14,24H,7-10H2,1H3,(H,19,20,21)/t13-,14-	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.01E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr foll...				J Med Chem 63: 3461-3471 (2020) Article DOI: 10.1021/acs.jmedchem.9b01684 BindingDB Entry DOI: 10.7270/Q22Z18Z4
					More data for this Ligand-Target Pair