Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 50001689   

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
Serine/threonine-protein kinase Chk2 (Homo sapiens (Human))	BDBM50291874 (CHEMBL4159805) Show SMILES CCOC(=O)CSc1nc(Oc2ccc(cc2)-c2nc3cc(ccc3[nH]2)C(O)=O)c(C#N)c(n1)-c1ccc(F)cc1 Show InChI InChI=1S/C29H20FN5O5S/c1-2-39-24(36)15-41-29-34-25(16-3-8-19(30)9-4-16)21(14-31)27(35-29)40-20-10-5-17(6-11-20)26-32-22-12-7-18(28(37)38)13-23(22)33-26/h3-13H,2,15H2,1H3,(H,32,33)(H,37,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.60	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Inhibition of Chk2 (unknown origin) assessed as decrease in Cdc25C phosphorylation at Ser216 by ELISA based spectrophotometric analysis				Eur J Med Chem 146: 687-708 (2018) Article DOI: 10.1016/j.ejmech.2018.01.072 BindingDB Entry DOI: 10.7270/Q2TQ643K
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk2 (Homo sapiens (Human))	BDBM50292371 (CHEMBL4171617) Show SMILES CCOC(=O)CSc1nc(Sc2ccc(cc2)-c2nc3cc(ccc3[nH]2)C(N)=O)c(C#N)c(n1)-c1ccc(Cl)cc1 Show InChI InChI=1S/C29H21ClN6O3S2/c1-2-39-24(37)15-40-29-35-25(16-3-8-19(30)9-4-16)21(14-31)28(36-29)41-20-10-5-17(6-11-20)27-33-22-12-7-18(26(32)38)13-23(22)34-27/h3-13H,2,15H2,1H3,(H2,32,38)(H,33,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.60	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats				Eur J Med Chem 146: 687-708 (2018) Article DOI: 10.1016/j.ejmech.2018.01.072 BindingDB Entry DOI: 10.7270/Q2TQ643K
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk2 (Homo sapiens (Human))	BDBM50287578 (CHEMBL4167715) Show SMILES OC(=O)c1ccc2[nH]c(nc2c1)-c1ccc(Oc2nc(S)nc(-c3ccccc3)c2C#N)cc1 Show InChI InChI=1S/C25H15N5O3S/c26-13-18-21(14-4-2-1-3-5-14)29-25(34)30-23(18)33-17-9-6-15(7-10-17)22-27-19-11-8-16(24(31)32)12-20(19)28-22/h1-12H,(H,27,28)(H,31,32)(H,29,30,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Inhibition of Chk2 (unknown origin) assessed as decrease in Cdc25C phosphorylation at Ser216 by ELISA based spectrophotometric analysis				Eur J Med Chem 146: 687-708 (2018) Article DOI: 10.1016/j.ejmech.2018.01.072 BindingDB Entry DOI: 10.7270/Q2TQ643K
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk2 (Homo sapiens (Human))	BDBM50291880 (CHEMBL4164161) Show SMILES OC(=O)c1ccc2[nH]c(nc2c1)-c1ccc(Nc2nc(=S)[nH]c(-c3ccc(cc3)[N+]([O-])=O)c2C#N)cc1 Show InChI InChI=1S/C25H15N7O4S/c26-12-18-21(13-3-8-17(9-4-13)32(35)36)30-25(37)31-23(18)27-16-6-1-14(2-7-16)22-28-19-10-5-15(24(33)34)11-20(19)29-22/h1-11H,(H,28,29)(H,33,34)(H2,27,30,31,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Inhibition of Chk2 (unknown origin) assessed as decrease in Cdc25C phosphorylation at Ser216 by ELISA based spectrophotometric analysis				Eur J Med Chem 146: 687-708 (2018) Article DOI: 10.1016/j.ejmech.2018.01.072 BindingDB Entry DOI: 10.7270/Q2TQ643K
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk2 (Homo sapiens (Human))	BDBM50291876 (CHEMBL4165274) Show SMILES OC(=O)c1ccc2[nH]c(nc2c1)-c1ccc(Oc2nc(S)nc(-c3ccc(Cl)cc3)c2C#N)cc1 Show InChI InChI=1S/C25H14ClN5O3S/c26-16-6-1-13(2-7-16)21-18(12-27)23(31-25(35)30-21)34-17-8-3-14(4-9-17)22-28-19-10-5-15(24(32)33)11-20(19)29-22/h1-11H,(H,28,29)(H,32,33)(H,30,31,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Binding affinity towards 5-hydroxytryptamine 1A receptor in rat frontal cortex using [3H]8-OH-DPAT as a radioligand				Eur J Med Chem 146: 687-708 (2018) Article DOI: 10.1016/j.ejmech.2018.01.072 BindingDB Entry DOI: 10.7270/Q2TQ643K
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk2 (Homo sapiens (Human))	BDBM50291882 (CHEMBL4160772) Show SMILES COc1ccc(cc1)-c1nc(S)nc(Sc2ccc(cc2)-c2nc3cc(ccc3[nH]2)C(N)=O)c1C#N Show InChI InChI=1S/C26H18N6O2S2/c1-34-17-7-2-14(3-8-17)22-19(13-27)25(32-26(35)31-22)36-18-9-4-15(5-10-18)24-29-20-11-6-16(23(28)33)12-21(20)30-24/h2-12H,1H3,(H2,28,33)(H,29,30)(H,31,32,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Inhibition of Chk2 (unknown origin) assessed as decrease in Cdc25C phosphorylation at Ser216 by ELISA based spectrophotometric analysis				Eur J Med Chem 146: 687-708 (2018) Article DOI: 10.1016/j.ejmech.2018.01.072 BindingDB Entry DOI: 10.7270/Q2TQ643K
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk2 (Homo sapiens (Human))	BDBM50291877 (CHEMBL4175894) Show SMILES NC(=O)c1ccc2[nH]c(nc2c1)-c1ccc(Oc2nc(S)nc(-c3ccccc3)c2C#N)cc1 Show InChI InChI=1S/C25H16N6O2S/c26-13-18-21(14-4-2-1-3-5-14)30-25(34)31-24(18)33-17-9-6-15(7-10-17)23-28-19-11-8-16(22(27)32)12-20(19)29-23/h1-12H,(H2,27,32)(H,28,29)(H,30,31,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Binding affinity against 5-HT1B receptor in rat brain membrane using [3H]8-OH-DPAT as a selective ligand.				Eur J Med Chem 146: 687-708 (2018) Article DOI: 10.1016/j.ejmech.2018.01.072 BindingDB Entry DOI: 10.7270/Q2TQ643K
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk2 (Homo sapiens (Human))	BDBM50291878 (CHEMBL4161839) Show SMILES CCOC(=O)CSc1nc(Oc2ccc(cc2)-c2nc3cc(ccc3[nH]2)C(N)=O)c(C#N)c(n1)-c1ccc(F)cc1 Show InChI InChI=1S/C29H21FN6O4S/c1-2-39-24(37)15-41-29-35-25(16-3-8-19(30)9-4-16)21(14-31)28(36-29)40-20-10-5-17(6-11-20)27-33-22-12-7-18(26(32)38)13-23(22)34-27/h3-13H,2,15H2,1H3,(H2,32,38)(H,33,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Inhibition of Chk2 (unknown origin) assessed as decrease in Cdc25C phosphorylation at Ser216 by ELISA based spectrophotometric analysis				Eur J Med Chem 146: 687-708 (2018) Article DOI: 10.1016/j.ejmech.2018.01.072 BindingDB Entry DOI: 10.7270/Q2TQ643K
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk2 (Homo sapiens (Human))	BDBM50163251 (2-(4-(4-hydroxyphenylthio)phenyl)-1H-benzo[d]imida...) Show SMILES NC(=O)c1ccc2nc([nH]c2c1)-c1ccc(Sc2ccc(O)cc2)cc1 Show InChI InChI=1S/C20H15N3O2S/c21-19(25)13-3-10-17-18(11-13)23-20(22-17)12-1-6-15(7-2-12)26-16-8-4-14(24)5-9-16/h1-11,24H,(H2,21,25)(H,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Inhibition of Chk2 (unknown origin) assessed as decrease in Cdc25C phosphorylation at Ser216 by ELISA based spectrophotometric analysis				Eur J Med Chem 146: 687-708 (2018) Article DOI: 10.1016/j.ejmech.2018.01.072 BindingDB Entry DOI: 10.7270/Q2TQ643K
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk2 (Homo sapiens (Human))	BDBM50291881 (CHEMBL4168692) Show SMILES COc1ccc(cc1)-c1[nH]c(=S)nc(Nc2ccc(cc2)-c2nc3cc(ccc3[nH]2)C(O)=O)c1C#N Show InChI InChI=1S/C26H18N6O3S/c1-35-18-9-4-14(5-10-18)22-19(13-27)24(32-26(36)31-22)28-17-7-2-15(3-8-17)23-29-20-11-6-16(25(33)34)12-21(20)30-23/h2-12H,1H3,(H,29,30)(H,33,34)(H2,28,31,32,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Inhibitory activity against purified human plasma renin at pH 6.0				Eur J Med Chem 146: 687-708 (2018) Article DOI: 10.1016/j.ejmech.2018.01.072 BindingDB Entry DOI: 10.7270/Q2TQ643K
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk2 (Homo sapiens (Human))	BDBM50291879 (CHEMBL4172486) Show SMILES NC(=O)c1ccc2[nH]c(nc2c1)-c1ccc(Oc2nc(S)nc(-c3ccc(Cl)cc3)c2C#N)cc1 Show InChI InChI=1S/C25H15ClN6O2S/c26-16-6-1-13(2-7-16)21-18(12-27)24(32-25(35)31-21)34-17-8-3-14(4-9-17)23-29-19-10-5-15(22(28)33)11-20(19)30-23/h1-11H,(H2,28,33)(H,29,30)(H,31,32,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Inhibition of Chk2 (unknown origin) assessed as decrease in Cdc25C phosphorylation at Ser216 by ELISA based spectrophotometric analysis				Eur J Med Chem 146: 687-708 (2018) Article DOI: 10.1016/j.ejmech.2018.01.072 BindingDB Entry DOI: 10.7270/Q2TQ643K
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk2 (Homo sapiens (Human))	BDBM50292365 (CHEMBL4160383) Show SMILES Cc1ccc(cc1)-c1nc(S)nc(Sc2ccc(cc2)-c2nc3cc(ccc3[nH]2)C(N)=O)c1C#N Show InChI InChI=1S/C26H18N6OS2/c1-14-2-4-15(5-3-14)22-19(13-27)25(32-26(34)31-22)35-18-9-6-16(7-10-18)24-29-20-11-8-17(23(28)33)12-21(20)30-24/h2-12H,1H3,(H2,28,33)(H,29,30)(H,31,32,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Inhibition of Chk2 (unknown origin) assessed as decrease in Cdc25C phosphorylation at Ser216 by ELISA based spectrophotometric analysis				Eur J Med Chem 146: 687-708 (2018) Article DOI: 10.1016/j.ejmech.2018.01.072 BindingDB Entry DOI: 10.7270/Q2TQ643K
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk2 (Homo sapiens (Human))	BDBM50292370 (CHEMBL4170989) Show SMILES NC(=O)c1ccc2[nH]c(nc2c1)-c1ccc(Sc2nc(S)nc(-c3ccc(Cl)cc3)c2C#N)cc1 Show InChI InChI=1S/C25H15ClN6OS2/c26-16-6-1-13(2-7-16)21-18(12-27)24(32-25(34)31-21)35-17-8-3-14(4-9-17)23-29-19-10-5-15(22(28)33)11-20(19)30-23/h1-11H,(H2,28,33)(H,29,30)(H,31,32,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	46	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Inhibition of Chk2 (unknown origin) assessed as decrease in Cdc25C phosphorylation at Ser216 by ELISA based spectrophotometric analysis				Eur J Med Chem 146: 687-708 (2018) Article DOI: 10.1016/j.ejmech.2018.01.072 BindingDB Entry DOI: 10.7270/Q2TQ643K
					More data for this Ligand-Target Pair