Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50042458   

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
Cell division cycle 7-related protein kinase (Homo sapiens (Human))	BDBM50365695 (CHEMBL1958408) Show SMILES O=c1cc(cc(NC2CCCCC2)[nH]1)-c1c[nH]c2ncccc12 Show InChI InChI=1S/C18H20N4O/c23-17-10-12(15-11-20-18-14(15)7-4-8-19-18)9-16(22-17)21-13-5-2-1-3-6-13/h4,7-11,13H,1-3,5-6H2,(H,19,20)(H2,21,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr				ACS Med Chem Lett 4: 211-5 (2013) Article DOI: 10.1021/ml300348c BindingDB Entry DOI: 10.7270/Q2DR2WT6
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase (Homo sapiens (Human))	BDBM50426461 (CHEMBL2322677) Show SMILES Clc1cc(cc(NC2CCCCC2)n1)-c1c[nH]c2ncccc12 Show InChI InChI=1S/C18H19ClN4/c19-16-9-12(15-11-21-18-14(15)7-4-8-20-18)10-17(23-16)22-13-5-2-1-3-6-13/h4,7-11,13H,1-3,5-6H2,(H,20,21)(H,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr				ACS Med Chem Lett 4: 211-5 (2013) Article DOI: 10.1021/ml300348c BindingDB Entry DOI: 10.7270/Q2DR2WT6
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase (Homo sapiens (Human))	BDBM50426464 (CHEMBL2322674) Show SMILES N#Cc1cc(cc(NCc2ccccc2)n1)-c1c[nH]c2ncccc12 Show InChI InChI=1S/C20H15N5/c21-11-16-9-15(18-13-24-20-17(18)7-4-8-22-20)10-19(25-16)23-12-14-5-2-1-3-6-14/h1-10,13H,12H2,(H,22,24)(H,23,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr				ACS Med Chem Lett 4: 211-5 (2013) Article DOI: 10.1021/ml300348c BindingDB Entry DOI: 10.7270/Q2DR2WT6
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase (Homo sapiens (Human))	BDBM50426467 (CHEMBL2322683) Show SMILES O[C@H]1CC[C@@H](CC1)Nc1cc(cc(F)n1)-c1c[nH]c2ncccc12 |r,wU:4.7,wD:1.0,(71.14,-14.48,;69.8,-15.24,;68.47,-14.47,;67.13,-15.24,;67.14,-16.78,;68.47,-17.55,;69.8,-16.78,;65.81,-17.55,;64.48,-16.78,;63.14,-17.55,;61.8,-16.78,;61.81,-15.24,;63.14,-14.47,;63.13,-12.93,;64.47,-15.23,;60.47,-17.55,;60.31,-19.08,;58.8,-19.4,;58.03,-18.07,;56.53,-17.75,;56.05,-16.3,;57.08,-15.14,;58.59,-15.47,;59.06,-16.93,)| Show InChI InChI=1S/C18H19FN4O/c19-16-8-11(15-10-21-18-14(15)2-1-7-20-18)9-17(23-16)22-12-3-5-13(24)6-4-12/h1-2,7-10,12-13,24H,3-6H2,(H,20,21)(H,22,23)/t12-,13-	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr				ACS Med Chem Lett 4: 211-5 (2013) Article DOI: 10.1021/ml300348c BindingDB Entry DOI: 10.7270/Q2DR2WT6
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase (Homo sapiens (Human))	BDBM50426468 (CHEMBL2322682) Show SMILES Fc1cc(cc(NC2CCCCC2)n1)-c1c[nH]c2ncccc12 Show InChI InChI=1S/C18H19FN4/c19-16-9-12(15-11-21-18-14(15)7-4-8-20-18)10-17(23-16)22-13-5-2-1-3-6-13/h4,7-11,13H,1-3,5-6H2,(H,20,21)(H,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr				ACS Med Chem Lett 4: 211-5 (2013) Article DOI: 10.1021/ml300348c BindingDB Entry DOI: 10.7270/Q2DR2WT6
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase (Homo sapiens (Human))	BDBM50426466 (CHEMBL2322684) Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cc(cc(F)n1)-c1c[nH]c2ncccc12 |r,wU:4.7,wD:1.0,(17.72,-27.15,;16.38,-27.92,;15.05,-27.15,;13.71,-27.92,;13.73,-29.45,;15.05,-30.23,;16.38,-29.46,;12.39,-30.23,;11.06,-29.46,;9.72,-30.23,;8.39,-29.46,;8.39,-27.91,;9.72,-27.14,;9.71,-25.6,;11.05,-27.91,;7.05,-30.23,;6.89,-31.76,;5.38,-32.08,;4.61,-30.75,;3.11,-30.43,;2.63,-28.97,;3.67,-27.82,;5.17,-28.14,;5.64,-29.6,)| Show InChI InChI=1S/C18H20FN5/c19-16-8-11(15-10-22-18-14(15)2-1-7-21-18)9-17(24-16)23-13-5-3-12(20)4-6-13/h1-2,7-10,12-13H,3-6,20H2,(H,21,22)(H,23,24)/t12-,13-	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr				ACS Med Chem Lett 4: 211-5 (2013) Article DOI: 10.1021/ml300348c BindingDB Entry DOI: 10.7270/Q2DR2WT6
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase (Homo sapiens (Human))	BDBM50426463 (CHEMBL2322675) Show SMILES O[C@H]1CC[C@@H](CC1)Nc1cc(cc(n1)C#N)-c1c[nH]c2ncccc12 |r,wU:4.7,wD:1.0,(19.06,-40.41,;17.72,-41.18,;16.38,-40.41,;15.04,-41.18,;15.06,-42.71,;16.39,-43.49,;17.71,-42.72,;13.73,-43.48,;12.39,-42.72,;11.05,-43.49,;9.72,-42.72,;9.72,-41.17,;11.05,-40.4,;12.39,-41.17,;11.04,-38.87,;11.03,-37.33,;8.39,-43.49,;8.22,-45.02,;6.72,-45.34,;5.94,-44,;4.44,-43.69,;3.97,-42.23,;5,-41.08,;6.5,-41.4,;6.98,-42.86,)| Show InChI InChI=1S/C19H19N5O/c20-10-14-8-12(17-11-22-19-16(17)2-1-7-21-19)9-18(24-14)23-13-3-5-15(25)6-4-13/h1-2,7-9,11,13,15,25H,3-6H2,(H,21,22)(H,23,24)/t13-,15-	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr				ACS Med Chem Lett 4: 211-5 (2013) Article DOI: 10.1021/ml300348c BindingDB Entry DOI: 10.7270/Q2DR2WT6
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase (Homo sapiens (Human))	BDBM50426465 (CHEMBL2322673) Show SMILES N#Cc1cc(cc(NC2CCCCC2)n1)-c1c[nH]c2ncccc12 Show InChI InChI=1S/C19H19N5/c20-11-15-9-13(17-12-22-19-16(17)7-4-8-21-19)10-18(24-15)23-14-5-2-1-3-6-14/h4,7-10,12,14H,1-3,5-6H2,(H,21,22)(H,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr				ACS Med Chem Lett 4: 211-5 (2013) Article DOI: 10.1021/ml300348c BindingDB Entry DOI: 10.7270/Q2DR2WT6
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase (Homo sapiens (Human))	BDBM50426472 (CHEMBL2322678) Show SMILES C1CCC(CC1)Nc1cc(ccn1)-c1c[nH]c2ncccc12 Show InChI InChI=1S/C18H20N4/c1-2-5-14(6-3-1)22-17-11-13(8-10-19-17)16-12-21-18-15(16)7-4-9-20-18/h4,7-12,14H,1-3,5-6H2,(H,19,22)(H,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr				ACS Med Chem Lett 4: 211-5 (2013) Article DOI: 10.1021/ml300348c BindingDB Entry DOI: 10.7270/Q2DR2WT6
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase (Homo sapiens (Human))	BDBM50426471 (CHEMBL2322679) Show SMILES Cc1cc(cc(NC2CCCCC2)n1)-c1c[nH]c2ncccc12 Show InChI InChI=1S/C19H22N4/c1-13-10-14(17-12-21-19-16(17)8-5-9-20-19)11-18(22-13)23-15-6-3-2-4-7-15/h5,8-12,15H,2-4,6-7H2,1H3,(H,20,21)(H,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr				ACS Med Chem Lett 4: 211-5 (2013) Article DOI: 10.1021/ml300348c BindingDB Entry DOI: 10.7270/Q2DR2WT6
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase (Homo sapiens (Human))	BDBM50426470 (CHEMBL2322680) Show SMILES Cc1cc(cc(NCc2ccccc2)n1)-c1c[nH]c2ncccc12 Show InChI InChI=1S/C20H18N4/c1-14-10-16(18-13-23-20-17(18)8-5-9-21-20)11-19(24-14)22-12-15-6-3-2-4-7-15/h2-11,13H,12H2,1H3,(H,21,23)(H,22,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr				ACS Med Chem Lett 4: 211-5 (2013) Article DOI: 10.1021/ml300348c BindingDB Entry DOI: 10.7270/Q2DR2WT6
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase (Homo sapiens (Human))	BDBM50426469 (CHEMBL2322681) Show SMILES Cc1cc(cc(N[C@H]2CC[C@H](O)CC2)n1)-c1c[nH]c2ncccc12 |r,wU:7.6,wD:10.10,(29,-13.79,;29.01,-15.33,;27.68,-16.1,;27.68,-17.64,;29.01,-18.42,;30.35,-17.64,;31.68,-18.41,;33.02,-17.64,;33,-16.1,;34.34,-15.34,;35.67,-16.11,;37.01,-15.34,;35.67,-17.65,;34.34,-18.41,;30.34,-16.09,;26.34,-18.41,;26.18,-19.94,;24.67,-20.27,;23.9,-18.93,;22.4,-18.62,;21.92,-17.16,;22.95,-16.01,;24.46,-16.33,;24.93,-17.79,)| Show InChI InChI=1S/C19H22N4O/c1-12-9-13(17-11-21-19-16(17)3-2-8-20-19)10-18(22-12)23-14-4-6-15(24)7-5-14/h2-3,8-11,14-15,24H,4-7H2,1H3,(H,20,21)(H,22,23)/t14-,15-	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr				ACS Med Chem Lett 4: 211-5 (2013) Article DOI: 10.1021/ml300348c BindingDB Entry DOI: 10.7270/Q2DR2WT6
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50426461 (CHEMBL2322677) Show SMILES Clc1cc(cc(NC2CCCCC2)n1)-c1c[nH]c2ncccc12 Show InChI InChI=1S/C18H19ClN4/c19-16-9-12(15-11-21-18-14(15)7-4-8-20-18)10-17(23-16)22-13-5-2-1-3-6-13/h4,7-11,13H,1-3,5-6H2,(H,20,21)(H,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	58	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3beta				ACS Med Chem Lett 4: 211-5 (2013) Article DOI: 10.1021/ml300348c BindingDB Entry DOI: 10.7270/Q2DR2WT6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cell division cycle 7-related protein kinase (Homo sapiens (Human))	BDBM50426462 (CHEMBL2322676) Show SMILES NC(=O)c1cc(cc(N[C@H]2CC[C@H](O)CC2)n1)-c1c[nH]c2ncccc12 |r,wU:9.8,wD:12.12,(34.56,-37.23,;33.23,-38,;31.9,-37.24,;33.24,-39.54,;31.91,-40.31,;31.91,-41.86,;33.24,-42.63,;34.58,-41.86,;35.91,-42.62,;37.25,-41.85,;37.23,-40.32,;38.57,-39.55,;39.9,-40.32,;41.24,-39.55,;39.9,-41.86,;38.57,-42.63,;34.57,-40.3,;30.57,-42.62,;30.41,-44.15,;28.9,-44.48,;28.13,-43.14,;26.63,-42.83,;26.15,-41.37,;27.19,-40.22,;28.69,-40.54,;29.16,-42,)| Show InChI InChI=1S/C19H21N5O2/c20-18(26)16-8-11(15-10-22-19-14(15)2-1-7-21-19)9-17(24-16)23-12-3-5-13(25)6-4-12/h1-2,7-10,12-13,25H,3-6H2,(H2,20,26)(H,21,22)(H,23,24)/t12-,13-	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	67	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr				ACS Med Chem Lett 4: 211-5 (2013) Article DOI: 10.1021/ml300348c BindingDB Entry DOI: 10.7270/Q2DR2WT6
					More data for this Ligand-Target Pair