Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 50035324   

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
Cyclin-dependent kinase 1 (Homo sapiens (Human))	BDBM50132192 (CHEMBL102871 | N*2*-(4-Amino-cyclohexyl)-N*6*-(3-c...) Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NC3CCC(N)CC3)nc12 |(1.38,-4.56,;2.41,-3.41,;3.9,-3.73,;1.92,-1.94,;2.85,-.68,;1.92,.56,;.45,.09,;-.88,.86,;-.89,2.4,;.45,3.15,;1.77,2.4,;3.11,3.17,;3.11,4.71,;1.77,5.48,;1.76,7.02,;.43,4.68,;-2.21,.07,;-2.21,-1.47,;-3.56,-2.24,;-4.88,-1.47,;-4.88,.09,;-6.2,.86,;-7.55,.09,;-8.88,.86,;-7.55,-1.45,;-6.22,-2.22,;-.88,-2.24,;.45,-1.47,)| Show InChI InChI=1S/C20H26ClN7/c1-12(2)28-11-23-17-18(24-16-5-3-4-13(21)10-16)26-20(27-19(17)28)25-15-8-6-14(22)7-9-15/h3-5,10-12,14-15H,6-9,22H2,1-2H3,(H2,24,25,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibitory concentration against Cyclin dependent kinase 1.				Bioorg Med Chem Lett 13: 2993-6 (2003) BindingDB Entry DOI: 10.7270/Q270820N
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1 (Homo sapiens (Human))	BDBM27216 ((2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)...) Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1 Show InChI InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibitory concentration against Cyclin dependent kinase 1.				Bioorg Med Chem Lett 13: 2993-6 (2003) BindingDB Entry DOI: 10.7270/Q270820N
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1 (Homo sapiens (Human))	BDBM7533 ((2R)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]am...) Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 |r| Show InChI InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	450	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibitory concentration against Cyclin dependent kinase 1.				Bioorg Med Chem Lett 13: 2993-6 (2003) BindingDB Entry DOI: 10.7270/Q270820N
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1 (Homo sapiens (Human))	BDBM50132199 (3-{[8-Chloro-2-(1-hydroxymethyl-propylamino)-9-iso...) Show SMILES CCC(CO)Nc1nc(NCc2cccc(O)c2)c2nc(Cl)n(C(C)C)c2n1 Show InChI InChI=1S/C19H25ClN6O2/c1-4-13(10-27)22-19-24-16(21-9-12-6-5-7-14(28)8-12)15-17(25-19)26(11(2)3)18(20)23-15/h5-8,11,13,27-28H,4,9-10H2,1-3H3,(H2,21,22,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibitory concentration against Cyclin dependent kinase 1.				Bioorg Med Chem Lett 13: 2993-6 (2003) BindingDB Entry DOI: 10.7270/Q270820N
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1 (Homo sapiens (Human))	BDBM50132196 (2-(6-Benzylamino-9-isopropyl-8-methyl-9H-purin-2-y...) Show SMILES CCC(CO)Nc1nc(NCc2ccccc2)c2nc(C)n(C(C)C)c2n1 Show InChI InChI=1S/C20H28N6O/c1-5-16(12-27)23-20-24-18(21-11-15-9-7-6-8-10-15)17-19(25-20)26(13(2)3)14(4)22-17/h6-10,13,16,27H,5,11-12H2,1-4H3,(H2,21,23,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibitory concentration against Cyclin dependent kinase 1.				Bioorg Med Chem Lett 13: 2993-6 (2003) BindingDB Entry DOI: 10.7270/Q270820N
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1 (Homo sapiens (Human))	BDBM50132197 (2-(6-Benzylamino-9-isopropyl-8-mercapto-9H-purin-2...) Show SMILES CCC(CO)Nc1nc(NCc2ccccc2)c2[nH]c(=S)n(C(C)C)c2n1 Show InChI InChI=1S/C19H26N6OS/c1-4-14(11-26)21-18-23-16(20-10-13-8-6-5-7-9-13)15-17(24-18)25(12(2)3)19(27)22-15/h5-9,12,14,26H,4,10-11H2,1-3H3,(H,22,27)(H2,20,21,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank 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
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibitory concentration against Cyclin dependent kinase 1.				Bioorg Med Chem Lett 13: 2993-6 (2003) BindingDB Entry DOI: 10.7270/Q270820N
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1 (Homo sapiens (Human))	BDBM50132193 (2-[8-Chloro-6-(3-chloro-phenylamino)-9-isopropyl-9...) Show SMILES CC(C)C(CO)Nc1nc(Nc2cccc(Cl)c2)c2nc(Cl)n(C(C)C)c2n1 Show InChI InChI=1S/C19H24Cl2N6O/c1-10(2)14(9-28)23-19-25-16(22-13-7-5-6-12(20)8-13)15-17(26-19)27(11(3)4)18(21)24-15/h5-8,10-11,14,28H,9H2,1-4H3,(H2,22,23,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibitory concentration against Cyclin dependent kinase 1.				Bioorg Med Chem Lett 13: 2993-6 (2003) BindingDB Entry DOI: 10.7270/Q270820N
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1 (Homo sapiens (Human))	BDBM50132198 (CHEMBL103567 | N*2*-(4-Amino-cyclohexyl)-N*6*-(3-c...) Show SMILES CC(C)n1c(C)nc2c(Nc3cccc(Cl)c3)nc(NC3CCC(N)CC3)nc12 |(3.9,-3.73,;2.41,-3.41,;1.38,-4.56,;1.92,-1.94,;2.85,-.68,;4.39,-.68,;1.92,.56,;.45,.09,;-.88,.86,;-.89,2.4,;.45,3.15,;1.77,2.4,;3.11,3.17,;3.11,4.71,;1.77,5.48,;1.76,7.02,;.43,4.68,;-2.21,.07,;-2.21,-1.47,;-3.56,-2.24,;-4.88,-1.47,;-6.22,-2.22,;-7.55,-1.45,;-7.55,.09,;-8.88,.86,;-6.2,.86,;-4.88,.09,;-.88,-2.24,;.45,-1.47,)| Show InChI InChI=1S/C21H28ClN7/c1-12(2)29-13(3)24-18-19(25-17-6-4-5-14(22)11-17)27-21(28-20(18)29)26-16-9-7-15(23)8-10-16/h4-6,11-12,15-16H,7-10,23H2,1-3H3,(H2,25,26,27,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibitory concentration against Cyclin dependent kinase 1.				Bioorg Med Chem Lett 13: 2993-6 (2003) BindingDB Entry DOI: 10.7270/Q270820N
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1 (Homo sapiens (Human))	BDBM50132189 (2-(6-Benzylamino-9-isopropyl-8-nitro-9H-purin-2-yl...) Show SMILES CCC(CO)Nc1nc(NCc2ccccc2)c2nc(n(C(C)C)c2n1)[N+]([O-])=O Show InChI InChI=1S/C19H25N7O3/c1-4-14(11-27)21-18-23-16(20-10-13-8-6-5-7-9-13)15-17(24-18)25(12(2)3)19(22-15)26(28)29/h5-9,12,14,27H,4,10-11H2,1-3H3,(H2,20,21,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibitory concentration against Cyclin dependent kinase 1.				Bioorg Med Chem Lett 13: 2993-6 (2003) BindingDB Entry DOI: 10.7270/Q270820N
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1 (Homo sapiens (Human))	BDBM50132190 (2-(6-Benzylamino-8-chloro-9-isopropyl-9H-purin-2-y...) Show SMILES CCC(CO)Nc1nc(NCc2ccccc2)c2nc(Cl)n(C(C)C)c2n1 Show InChI InChI=1S/C19H25ClN6O/c1-4-14(11-27)22-19-24-16(21-10-13-8-6-5-7-9-13)15-17(25-19)26(12(2)3)18(20)23-15/h5-9,12,14,27H,4,10-11H2,1-3H3,(H2,21,22,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibitory concentration against Cyclin dependent kinase 1.				Bioorg Med Chem Lett 13: 2993-6 (2003) BindingDB Entry DOI: 10.7270/Q270820N
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1 (Homo sapiens (Human))	BDBM50132195 (6-Benzylamino-2-(1-hydroxymethyl-propylamino)-9-is...) Show SMILES CCC(CO)Nc1nc(NCc2ccccc2)c2[nH]c(=O)n(C(C)C)c2n1 Show InChI InChI=1S/C19H26N6O2/c1-4-14(11-26)21-18-23-16(20-10-13-8-6-5-7-9-13)15-17(24-18)25(12(2)3)19(27)22-15/h5-9,12,14,26H,4,10-11H2,1-3H3,(H,22,27)(H2,20,21,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibitory concentration against Cyclin dependent kinase 1.				Bioorg Med Chem Lett 13: 2993-6 (2003) BindingDB Entry DOI: 10.7270/Q270820N
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1 (Homo sapiens (Human))	BDBM50132188 (2-(8-Amino-6-benzylamino-9-isopropyl-9H-purin-2-yl...) Show SMILES CCC(CO)Nc1nc(NCc2ccccc2)c2nc(N)n(C(C)C)c2n1 Show InChI InChI=1S/C19H27N7O/c1-4-14(11-27)22-19-24-16(21-10-13-8-6-5-7-9-13)15-17(25-19)26(12(2)3)18(20)23-15/h5-9,12,14,27H,4,10-11H2,1-3H3,(H2,20,23)(H2,21,22,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibitory concentration against Cyclin dependent kinase 1.				Bioorg Med Chem Lett 13: 2993-6 (2003) BindingDB Entry DOI: 10.7270/Q270820N
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1 (Homo sapiens (Human))	BDBM50132194 (2-[6-Benzylamino-8-(3-hydroxy-propylamino)-9-isopr...) Show SMILES CCC(CO)Nc1nc(NCc2ccccc2)c2nc(NCCCO)n(C(C)C)c2n1 Show InChI InChI=1S/C22H33N7O2/c1-4-17(14-31)25-21-27-19(24-13-16-9-6-5-7-10-16)18-20(28-21)29(15(2)3)22(26-18)23-11-8-12-30/h5-7,9-10,15,17,30-31H,4,8,11-14H2,1-3H3,(H,23,26)(H2,24,25,27,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibitory concentration against Cyclin dependent kinase 1.				Bioorg Med Chem Lett 13: 2993-6 (2003) BindingDB Entry DOI: 10.7270/Q270820N
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1 (Homo sapiens (Human))	BDBM50132191 (2-(6-Benzylamino-8-bromo-9-isopropyl-9H-purin-2-yl...) Show SMILES CCC(CO)Nc1nc(NCc2ccccc2)c2nc(Br)n(C(C)C)c2n1 Show InChI InChI=1S/C19H25BrN6O/c1-4-14(11-27)22-19-24-16(21-10-13-8-6-5-7-9-13)15-17(25-19)26(12(2)3)18(20)23-15/h5-9,12,14,27H,4,10-11H2,1-3H3,(H2,21,22,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibitory concentration against Cyclin dependent kinase 1.				Bioorg Med Chem Lett 13: 2993-6 (2003) BindingDB Entry DOI: 10.7270/Q270820N
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1 (Homo sapiens (Human))	BDBM50132200 (2-(6-Benzylamino-9-isopropyl-8-propoxy-9H-purin-2-...) Show SMILES CCCOc1nc2c(NCc3ccccc3)nc(NC(CC)CO)nc2n1C(C)C Show InChI InChI=1S/C22H32N6O2/c1-5-12-30-22-25-18-19(23-13-16-10-8-7-9-11-16)26-21(24-17(6-2)14-29)27-20(18)28(22)15(3)4/h7-11,15,17,29H,5-6,12-14H2,1-4H3,(H2,23,24,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibitory concentration against Cyclin dependent kinase 1.				Bioorg Med Chem Lett 13: 2993-6 (2003) BindingDB Entry DOI: 10.7270/Q270820N
					More data for this Ligand-Target Pair