Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Serine/threonine-protein kinase Chk1' and Ligand = 'BDBM50204697'   

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 Chk1 (Homo sapiens (Human))	BDBM50204697 (4'-{6-[(trans-4-hydroxy-cyclohexylamino)-methyl]-1...) Show SMILES O[C@H]1CC[C@@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1 |wU:4.7,wD:1.0,(18.83,-48.79,;20.09,-47.9,;21.49,-48.55,;22.76,-47.66,;22.6,-46.13,;21.21,-45.48,;19.96,-46.37,;23.86,-45.24,;25.26,-45.88,;26.51,-44.99,;26.37,-43.45,;27.62,-42.56,;29.02,-43.19,;29.17,-44.74,;30.68,-45.07,;31.48,-43.74,;32.9,-43.12,;32.75,-41.58,;31.23,-41.24,;30.44,-42.57,;34.23,-43.9,;34.22,-45.44,;35.53,-46.23,;36.88,-45.47,;36.89,-43.92,;35.56,-43.15,;38.2,-46.25,;38.19,-47.78,;39.51,-48.56,;40.85,-47.8,;42.18,-48.58,;40.86,-46.25,;39.53,-45.49,;27.92,-45.63,)| Show InChI InChI=1S/C29H29N3O2/c33-24-10-6-20(7-11-24)19-2-4-21(5-3-19)28-27-16-22-15-18(1-14-26(22)29(27)32-31-28)17-30-23-8-12-25(34)13-9-23/h1-7,10-11,14-15,23,25,30,33-34H,8-9,12-13,16-17H2,(H,31,32)/t23-,25-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.90	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation				Bioorg Med Chem 15: 2759-67 (2007) Article DOI: 10.1016/j.bmc.2007.01.012 BindingDB Entry DOI: 10.7270/Q2XS5V22
					More data for this Ligand-Target Pair				3D Structure (docked)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50204697 (4'-{6-[(trans-4-hydroxy-cyclohexylamino)-methyl]-1...) Show SMILES O[C@H]1CC[C@@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1 |wU:4.7,wD:1.0,(18.83,-48.79,;20.09,-47.9,;21.49,-48.55,;22.76,-47.66,;22.6,-46.13,;21.21,-45.48,;19.96,-46.37,;23.86,-45.24,;25.26,-45.88,;26.51,-44.99,;26.37,-43.45,;27.62,-42.56,;29.02,-43.19,;29.17,-44.74,;30.68,-45.07,;31.48,-43.74,;32.9,-43.12,;32.75,-41.58,;31.23,-41.24,;30.44,-42.57,;34.23,-43.9,;34.22,-45.44,;35.53,-46.23,;36.88,-45.47,;36.89,-43.92,;35.56,-43.15,;38.2,-46.25,;38.19,-47.78,;39.51,-48.56,;40.85,-47.8,;42.18,-48.58,;40.86,-46.25,;39.53,-45.49,;27.92,-45.63,)| Show InChI InChI=1S/C29H29N3O2/c33-24-10-6-20(7-11-24)19-2-4-21(5-3-19)28-27-16-22-15-18(1-14-26(22)29(27)32-31-28)17-30-23-8-12-25(34)13-9-23/h1-7,10-11,14-15,23,25,30,33-34H,8-9,12-13,16-17H2,(H,31,32)/t23-,25-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Antiproliferative activity against human SW620 cells by soft agar assay				Bioorg Med Chem 15: 2759-67 (2007) Article DOI: 10.1016/j.bmc.2007.01.012 BindingDB Entry DOI: 10.7270/Q2XS5V22
					More data for this Ligand-Target Pair				3D Structure (docked)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50204697 (4'-{6-[(trans-4-hydroxy-cyclohexylamino)-methyl]-1...) Show SMILES O[C@H]1CC[C@@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1 |wU:4.7,wD:1.0,(18.83,-48.79,;20.09,-47.9,;21.49,-48.55,;22.76,-47.66,;22.6,-46.13,;21.21,-45.48,;19.96,-46.37,;23.86,-45.24,;25.26,-45.88,;26.51,-44.99,;26.37,-43.45,;27.62,-42.56,;29.02,-43.19,;29.17,-44.74,;30.68,-45.07,;31.48,-43.74,;32.9,-43.12,;32.75,-41.58,;31.23,-41.24,;30.44,-42.57,;34.23,-43.9,;34.22,-45.44,;35.53,-46.23,;36.88,-45.47,;36.89,-43.92,;35.56,-43.15,;38.2,-46.25,;38.19,-47.78,;39.51,-48.56,;40.85,-47.8,;42.18,-48.58,;40.86,-46.25,;39.53,-45.49,;27.92,-45.63,)| Show InChI InChI=1S/C29H29N3O2/c33-24-10-6-20(7-11-24)19-2-4-21(5-3-19)28-27-16-22-15-18(1-14-26(22)29(27)32-31-28)17-30-23-8-12-25(34)13-9-23/h1-7,10-11,14-15,23,25,30,33-34H,8-9,12-13,16-17H2,(H,31,32)/t23-,25-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of G2/M cell population in human H1299 cells by FACS assay				Bioorg Med Chem 15: 2759-67 (2007) Article DOI: 10.1016/j.bmc.2007.01.012 BindingDB Entry DOI: 10.7270/Q2XS5V22
					More data for this Ligand-Target Pair				3D Structure (docked)