Compile Data Set for Download or QSAR

Found 163 hits Enz. Inhib. hit(s) with all data for entry = 4647   

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))	BDBM91950 (Chk1_82) Show SMILES COc1ccc(Nc2[nH]nc-3c2Cc2ccccc-32)cc1 Show InChI InChI=1S/C17H15N3O/c1-21-13-8-6-12(7-9-13)18-17-15-10-11-4-2-3-5-14(11)16(15)19-20-17/h2-9H,10H2,1H3,(H2,18,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
CSAR					Assay Description Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)				CSAR 1: (2012)
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50221594 (4'-(6,7-dimethoxy-2,4-dihydro-indeno[1,2-c]pyrazol...) Show SMILES COc1cc2Cc3c(n[nH]c3-c2cc1OC)-c1ccc(cc1)-c1cccc(N)c1 Show InChI InChI=1S/C24H21N3O2/c1-28-21-12-17-11-20-23(26-27-24(20)19(17)13-22(21)29-2)15-8-6-14(7-9-15)16-4-3-5-18(25)10-16/h3-10,12-13H,11,25H2,1-2H3,(H,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
CSAR					Assay Description Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)				CSAR 1: (2012)
					More data for this Ligand-Target Pair				3D Structure (docked)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM91888 (Chk1_23) Show SMILES CC1CCC(CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc3cc(ccc3c2)C(O)=O)c1 |(-8.72,1.74,;-7.22,1.4,;-6.17,2.52,;-4.67,2.17,;-4.22,.7,;-5.27,-.43,;-6.77,-.08,;-2.72,.35,;-1.67,1.47,;-.17,1.12,;.28,-.35,;1.78,-.7,;2.83,.42,;2.39,1.89,;3.65,2.77,;4.88,1.84,;6.42,1.81,;6.86,.34,;5.6,-.54,;4.37,.39,;7.35,3.04,;6.75,4.46,;7.68,5.69,;9.21,5.5,;10.14,6.73,;11.66,6.53,;12.26,5.12,;11.33,3.89,;9.8,4.08,;8.88,2.85,;12.59,7.76,;12,9.18,;14.12,7.57,;.89,2.24,)| Show InChI InChI=1S/C29H29N3O2/c1-17-2-9-24(10-3-17)30-16-18-4-11-25-23(12-18)15-26-27(31-32-28(25)26)21-7-5-20-14-22(29(33)34)8-6-19(20)13-21/h4-8,11-14,17,24,30H,2-3,9-10,15-16H2,1H3,(H,31,32)(H,33,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
CSAR					Assay Description Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)				CSAR 1: (2012)
					More data for this Ligand-Target Pair				3D Structure (docked)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM91918 (Chk1_51) Show SMILES ON1CC(Cl)Cc2nc(=O)c3ccccc3nc12 Show InChI InChI=1S/C12H10ClN3O2/c13-7-5-10-11(16(18)6-7)14-9-4-2-1-3-8(9)12(17)15-10/h1-4,7,18H,5-6H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
CSAR					Assay Description Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)				CSAR 1: (2012)
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM91882 (Chk1_18) Show SMILES CC(C)(C)OC(=O)N1CCC(C1)Oc1ccc(Cl)cc1NC(=O)Nc1cnc(cn1)C#N Show InChI InChI=1S/C21H23ClN6O4/c1-21(2,3)32-20(30)28-7-6-15(12-28)31-17-5-4-13(22)8-16(17)26-19(29)27-18-11-24-14(9-23)10-25-18/h4-5,8,10-11,15H,6-7,12H2,1-3H3,(H2,25,26,27,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
CSAR					Assay Description Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)				CSAR 1: (2012)
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM91923 (Chk1_56) Show SMILES OC1CCC(CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2cccc(CC(O)=O)c2)c1 |(-8.72,1.74,;-7.22,1.4,;-6.17,2.52,;-4.67,2.17,;-4.22,.7,;-5.27,-.43,;-6.77,-.08,;-2.72,.35,;-1.67,1.47,;-.17,1.12,;.28,-.35,;1.78,-.7,;2.83,.42,;2.39,1.89,;3.65,2.77,;4.88,1.84,;6.42,1.81,;6.86,.34,;5.6,-.54,;4.37,.39,;7.35,3.04,;8.88,2.85,;9.8,4.08,;9.21,5.5,;7.68,5.69,;7.08,7.11,;8.01,8.34,;7.41,9.75,;9.54,8.14,;6.75,4.46,;.89,2.24,)| Show InChI InChI=1S/C25H27N3O3/c29-20-7-5-19(6-8-20)26-14-16-4-9-21-18(11-16)13-22-24(27-28-25(21)22)17-3-1-2-15(10-17)12-23(30)31/h1-4,9-11,19-20,26,29H,5-8,12-14H2,(H,27,28)(H,30,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
CSAR					Assay Description Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)				CSAR 1: (2012)
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM91962 (Chk1_93) Show SMILES O=C(Nc1cc(=O)[nH][nH]1)Nc1cnc(cn1)C#N Show InChI InChI=1S/C9H5N7O2/c10-2-5-3-12-7(4-11-5)14-9(18)13-6-1-8(17)16-15-6/h1,3-4H,(H2,12,13,14,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
CSAR					Assay Description Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)				CSAR 1: (2012)
					More data for this Ligand-Target Pair				3D Structure (docked)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM91963 (Chk1_94) Show SMILES OCc1ccc(cc1)-c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(O)ccc-21 Show InChI InChI=1S/C23H18N2O2/c26-13-14-1-3-15(4-2-14)16-5-7-17(8-6-16)22-21-12-18-11-19(27)9-10-20(18)23(21)25-24-22/h1-11,26-27H,12-13H2,(H,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
CSAR					Assay Description Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)				CSAR 1: (2012)
					More data for this Ligand-Target Pair				3D Structure (docked)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM91952 (Chk1_84) Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ncccc3NC2=O)c1 Show InChI InChI=1S/C19H14N4O4/c1-27-17-10-12(5-7-16(17)23(25)26)11-4-6-13-15(9-11)21-18-14(22-19(13)24)3-2-8-20-18/h2-10H,1H3,(H,20,21)(H,22,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
CSAR					Assay Description Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)				CSAR 1: (2012)
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM91884 (Chk1_2) Show SMILES COc1cc(OC)c(NC(=O)Nc2nccnn2)cc1Cl Show InChI InChI=1S/C12H12ClN5O3/c1-20-9-6-10(21-2)8(5-7(9)13)16-12(19)17-11-14-3-4-15-18-11/h3-6H,1-2H3,(H2,14,16,17,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
CSAR					Assay Description Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)				CSAR 1: (2012)
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50218734 (8-chloro-5,10-dihydro-dibenzo[b,e][1,4]diazepin-11...) Show SMILES Clc1ccc2Nc3ccccc3C(=O)Nc2c1 Show InChI InChI=1S/C13H9ClN2O/c14-8-5-6-11-12(7-8)16-13(17)9-3-1-2-4-10(9)15-11/h1-7,15H,(H,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
CSAR					Assay Description ChemBL affinity - Published Abbott papers				CSAR 1: (2012)
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50218734 (8-chloro-5,10-dihydro-dibenzo[b,e][1,4]diazepin-11...) Show SMILES Clc1ccc2Nc3ccccc3C(=O)Nc2c1 Show InChI InChI=1S/C13H9ClN2O/c14-8-5-6-11-12(7-8)16-13(17)9-3-1-2-4-10(9)15-11/h1-7,15H,(H,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	1.72E+4	n/a	n/a	n/a	n/a	n/a	n/a
CSAR					Assay Description Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)				CSAR 1: (2012)
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM91830 (Chk1_104) Show SMILES OC1CCC(CC1)NC(=O)c1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1 |(-8.72,1.74,;-7.22,1.4,;-6.17,2.52,;-4.67,2.17,;-4.22,.7,;-5.27,-.43,;-6.77,-.08,;-2.72,.35,;-1.67,1.47,;-2.11,2.94,;-.17,1.12,;.28,-.35,;1.78,-.7,;2.83,.42,;2.39,1.89,;3.65,2.77,;4.88,1.84,;6.42,1.81,;6.86,.34,;5.6,-.54,;4.37,.39,;7.35,3.04,;6.75,4.46,;7.68,5.69,;9.21,5.5,;9.8,4.08,;8.88,2.85,;10.14,6.73,;9.54,8.14,;10.47,9.37,;12,9.18,;12.92,10.41,;12.59,7.76,;11.66,6.53,;.89,2.24,)| Show InChI InChI=1S/C29H27N3O3/c33-23-10-5-18(6-11-23)17-1-3-19(4-2-17)27-26-16-21-15-20(7-14-25(21)28(26)32-31-27)29(35)30-22-8-12-24(34)13-9-22/h1-7,10-11,14-15,22,24,33-34H,8-9,12-13,16H2,(H,30,35)(H,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
CSAR					Assay Description ChemBL affinity - Published Abbott papers				CSAR 1: (2012)
					More data for this Ligand-Target Pair				3D Structure (crystal)

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