Compile Data Set for Download or QSAR

Found 258 hits with Last Name = 'mesguiche' and Initial = 'v'   

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-A2 [171-432]/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM5595 (2-arylamino-pyrimidine deriv. 9e | 4-{[4-amino-6-(...) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nc(OCC2CCCCC2)c1N=O Show InChI InChI=1S/C17H22N6O4S/c18-15-14(23-24)16(27-10-11-4-2-1-3-5-11)22-17(21-15)20-12-6-8-13(9-7-12)28(19,25)26/h6-9,11H,1-5,10H2,(H2,19,25,26)(H3,18,20,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	7.5	30
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				Bioorg Med Chem Lett 13: 3079-82 (2003) Article DOI: 10.1016/s0960-894x(03)00651-6 BindingDB Entry DOI: 10.7270/Q2R78CDT
					More data for this Ligand-Target Pair				3D Structure (docked)
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B (Marthasterias glacialis (starfish))	BDBM5595 (2-arylamino-pyrimidine deriv. 9e | 4-{[4-amino-6-(...) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nc(OCC2CCCCC2)c1N=O Show InChI InChI=1S/C17H22N6O4S/c18-15-14(23-24)16(27-10-11-4-2-1-3-5-11)22-17(21-15)20-12-6-8-13(9-7-12)28(19,25)26/h6-9,11H,1-5,10H2,(H2,19,25,26)(H3,18,20,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	7.5	30
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				Bioorg Med Chem Lett 13: 3079-82 (2003) Article DOI: 10.1016/s0960-894x(03)00651-6 BindingDB Entry DOI: 10.7270/Q2R78CDT
					More data for this Ligand-Target Pair
Cyclin-A2 [171-432]/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM5544 (4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benz...) Show SMILES NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 Show InChI InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	5.40	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-A2 [171-432]/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM5544 (4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benz...) Show SMILES NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 Show InChI InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	5.40	n/a	n/a	n/a	n/a	7.5	30
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				Bioorg Med Chem Lett 13: 3079-82 (2003) Article DOI: 10.1016/s0960-894x(03)00651-6 BindingDB Entry DOI: 10.7270/Q2R78CDT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-A2 [171-432]/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM5545 (4-(6-Cyclohexylmethoxy-2-ylamino)-N-methylbenzenes...) Show SMILES CNS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 Show InChI InChI=1S/C19H24N6O3S/c1-20-29(26,27)15-9-7-14(8-10-15)23-19-24-17-16(21-12-22-17)18(25-19)28-11-13-5-3-2-4-6-13/h7-10,12-13,20H,2-6,11H2,1H3,(H2,21,22,23,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair				3D Structure (docked)
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B (Marthasterias glacialis (starfish))	BDBM5545 (4-(6-Cyclohexylmethoxy-2-ylamino)-N-methylbenzenes...) Show SMILES CNS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 Show InChI InChI=1S/C19H24N6O3S/c1-20-29(26,27)15-9-7-14(8-10-15)23-19-24-17-16(21-12-22-17)18(25-19)28-11-13-5-3-2-4-6-13/h7-10,12-13,20H,2-6,11H2,1H3,(H2,21,22,23,24,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B (Marthasterias glacialis (starfish))	BDBM5544 (4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benz...) Show SMILES NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 Show InChI InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	9.5	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B (Marthasterias glacialis (starfish))	BDBM5544 (4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benz...) Show SMILES NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 Show InChI InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	9.5	n/a	n/a	n/a	n/a	7.5	30
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				Bioorg Med Chem Lett 13: 3079-82 (2003) Article DOI: 10.1016/s0960-894x(03)00651-6 BindingDB Entry DOI: 10.7270/Q2R78CDT
					More data for this Ligand-Target Pair
Cyclin-A2 [171-432]/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM5594 (2-arylamino-pyrimidine deriv. 9d | 4-{[4-amino-6-(...) Show SMILES NC(=O)c1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1 Show InChI InChI=1S/C18H22N6O3/c19-15-14(24-26)17(27-10-11-4-2-1-3-5-11)23-18(22-15)21-13-8-6-12(7-9-13)16(20)25/h6-9,11H,1-5,10H2,(H2,20,25)(H3,19,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	7.5	30
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				Bioorg Med Chem Lett 13: 3079-82 (2003) Article DOI: 10.1016/s0960-894x(03)00651-6 BindingDB Entry DOI: 10.7270/Q2R78CDT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-A2 [171-432]/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM5546 (4-(6-Cyclohexylmethoxy-2-ylamino)-N,N-dimethylbenz...) Show SMILES CN(C)S(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 Show InChI InChI=1S/C20H26N6O3S/c1-26(2)30(27,28)16-10-8-15(9-11-16)23-20-24-18-17(21-13-22-18)19(25-20)29-12-14-6-4-3-5-7-14/h8-11,13-14H,3-7,12H2,1-2H3,(H2,21,22,23,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	56	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair				3D Structure (docked)
Cyclin-A2 [171-432]/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM5547 (4-(6-Cyclohexylmethoxy-9H-purin-2-yl)-(4-methanesu...) Show SMILES CS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 Show InChI InChI=1S/C19H23N5O3S/c1-28(25,26)15-9-7-14(8-10-15)22-19-23-17-16(20-12-21-17)18(24-19)27-11-13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3,(H2,20,21,22,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	63	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair				3D Structure (docked)
Cyclin-A2 [171-432]/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM5551 (4-(6-Cyclohexylmethoxy-9H-purin-2-ylamino)benzamid...) Show SMILES NC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 Show InChI InChI=1S/C19H22N6O2/c20-16(26)13-6-8-14(9-7-13)23-19-24-17-15(21-11-22-17)18(25-19)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,20,26)(H2,21,22,23,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	64	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B (Marthasterias glacialis (starfish))	BDBM5551 (4-(6-Cyclohexylmethoxy-9H-purin-2-ylamino)benzamid...) Show SMILES NC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 Show InChI InChI=1S/C19H22N6O2/c20-16(26)13-6-8-14(9-7-13)23-19-24-17-15(21-11-22-17)18(25-19)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,20,26)(H2,21,22,23,24,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	67	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair
Cyclin-A2 [171-432]/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM5541 (4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}phen...) Show SMILES Oc1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 Show InChI InChI=1S/C18H21N5O2/c24-14-8-6-13(7-9-14)21-18-22-16-15(19-11-20-16)17(23-18)25-10-12-4-2-1-3-5-12/h6-9,11-12,24H,1-5,10H2,(H2,19,20,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	69	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-A2 [171-432]/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM5549 (4-[6-Cyclohexylmethoxy-9H-purin-2-ylamino]benzene(...) Show SMILES COc1cc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)ccc1S(N)(=O)=O Show InChI InChI=1S/C19H24N6O4S/c1-28-14-9-13(7-8-15(14)30(20,26)27)23-19-24-17-16(21-11-22-17)18(25-19)29-10-12-5-3-2-4-6-12/h7-9,11-12H,2-6,10H2,1H3,(H2,20,26,27)(H2,21,22,23,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair				3D Structure (docked)
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B (Marthasterias glacialis (starfish))	BDBM5594 (2-arylamino-pyrimidine deriv. 9d | 4-{[4-amino-6-(...) Show SMILES NC(=O)c1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1 Show InChI InChI=1S/C18H22N6O3/c19-15-14(24-26)17(27-10-11-4-2-1-3-5-11)23-18(22-15)21-13-8-6-12(7-9-13)16(20)25/h6-9,11H,1-5,10H2,(H2,20,25)(H3,19,21,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	7.5	30
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				Bioorg Med Chem Lett 13: 3079-82 (2003) Article DOI: 10.1016/s0960-894x(03)00651-6 BindingDB Entry DOI: 10.7270/Q2R78CDT
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B (Marthasterias glacialis (starfish))	BDBM5546 (4-(6-Cyclohexylmethoxy-2-ylamino)-N,N-dimethylbenz...) Show SMILES CN(C)S(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 Show InChI InChI=1S/C20H26N6O3S/c1-26(2)30(27,28)16-10-8-15(9-11-16)23-20-24-18-17(21-13-22-18)19(25-20)29-12-14-6-4-3-5-7-14/h8-11,13-14H,3-7,12H2,1-2H3,(H2,21,22,23,24,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	77	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B (Marthasterias glacialis (starfish))	BDBM5547 (4-(6-Cyclohexylmethoxy-9H-purin-2-yl)-(4-methanesu...) Show SMILES CS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 Show InChI InChI=1S/C19H23N5O3S/c1-28(25,26)15-9-7-14(8-10-15)22-19-23-17-16(20-12-21-17)18(24-19)27-11-13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3,(H2,20,21,22,23,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B (Marthasterias glacialis (starfish))	BDBM5541 (4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}phen...) Show SMILES Oc1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 Show InChI InChI=1S/C18H21N5O2/c24-14-8-6-13(7-9-14)21-18-22-16-15(19-11-20-16)17(23-18)25-10-12-4-2-1-3-5-12/h6-9,11-12,24H,1-5,10H2,(H2,19,20,21,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	94	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair
Cyclin-A2 [171-432]/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM5548 (6-(cyclohexylmethoxy)-N-(4-methanesulfinylphenyl)-...) Show SMILES CS(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 Show InChI InChI=1S/C19H23N5O2S/c1-27(25)15-9-7-14(8-10-15)22-19-23-17-16(20-12-21-17)18(24-19)26-11-13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3,(H2,20,21,22,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair				3D Structure (docked)
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B (Marthasterias glacialis (starfish))	BDBM5549 (4-[6-Cyclohexylmethoxy-9H-purin-2-ylamino]benzene(...) Show SMILES COc1cc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)ccc1S(N)(=O)=O Show InChI InChI=1S/C19H24N6O4S/c1-28-14-9-13(7-8-15(14)30(20,26)27)23-19-24-17-16(21-11-22-17)18(25-19)29-10-12-5-3-2-4-6-12/h7-9,11-12H,2-6,10H2,1H3,(H2,20,26,27)(H2,21,22,23,24,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	103	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair
Cyclin-A2 [171-432]/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM5593 (2-arylamino-pyrimidine deriv. 9c | 6-(cyclohexylme...) Show SMILES CSc1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1 Show InChI InChI=1S/C18H23N5O2S/c1-26-14-9-7-13(8-10-14)20-18-21-16(19)15(23-24)17(22-18)25-11-12-5-3-2-4-6-12/h7-10,12H,2-6,11H2,1H3,(H3,19,20,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	7.5	30
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				Bioorg Med Chem Lett 13: 3079-82 (2003) Article DOI: 10.1016/s0960-894x(03)00651-6 BindingDB Entry DOI: 10.7270/Q2R78CDT
					More data for this Ligand-Target Pair				3D Structure (docked)
Cyclin-A2 [171-432]/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM5557 (2-(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}p...) Show SMILES NC(=O)Cc1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 Show InChI InChI=1S/C20H24N6O2/c21-16(27)10-13-6-8-15(9-7-13)24-20-25-18-17(22-12-23-18)19(26-20)28-11-14-4-2-1-3-5-14/h6-9,12,14H,1-5,10-11H2,(H2,21,27)(H2,22,23,24,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair				3D Structure (docked)
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B (Marthasterias glacialis (starfish))	BDBM5557 (2-(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}p...) Show SMILES NC(=O)Cc1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 Show InChI InChI=1S/C20H24N6O2/c21-16(27)10-13-6-8-15(9-7-13)24-20-25-18-17(22-12-23-18)19(26-20)28-11-14-4-2-1-3-5-14/h6-9,12,14H,1-5,10-11H2,(H2,21,27)(H2,22,23,24,25,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair
Cyclin-A2 [171-432]/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM5552 (4-(6-Cyclohexylmethoxy-9H-purin-2-ylamino)-N-methy...) Show SMILES CNC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 Show InChI InChI=1S/C20H24N6O2/c1-21-18(27)14-7-9-15(10-8-14)24-20-25-17-16(22-12-23-17)19(26-20)28-11-13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3,(H,21,27)(H2,22,23,24,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair				3D Structure (docked)
Cyclin-A2 [171-432]/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM5553 (4-(6-Cyclohexylmethoxy-9H-purin-2-ylamino)-N,N-dim...) Show SMILES CN(C)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 Show InChI InChI=1S/C21H26N6O2/c1-27(2)20(28)15-8-10-16(11-9-15)24-21-25-18-17(22-13-23-18)19(26-21)29-12-14-6-4-3-5-7-14/h8-11,13-14H,3-7,12H2,1-2H3,(H2,22,23,24,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair				3D Structure (docked)
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B (Marthasterias glacialis (starfish))	BDBM5548 (6-(cyclohexylmethoxy)-N-(4-methanesulfinylphenyl)-...) Show SMILES CS(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 Show InChI InChI=1S/C19H23N5O2S/c1-27(25)15-9-7-14(8-10-15)22-19-23-17-16(20-12-21-17)18(24-19)26-11-13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3,(H2,20,21,22,23,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair
Cyclin-A2 [171-432]/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM5550 (3-(6-Cyclohexylmethoxy-9H-purin-2-ylamino)benzenes...) Show SMILES NS(=O)(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1 Show InChI InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-4-7-13(9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,19,25,26)(H2,20,21,22,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-A2 [171-432]/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM5592 (2-arylamino-pyrimidine deriv. 9b | 6-(cyclohexylme...) Show SMILES COc1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1 Show InChI InChI=1S/C18H23N5O3/c1-25-14-9-7-13(8-10-14)20-18-21-16(19)15(23-24)17(22-18)26-11-12-5-3-2-4-6-12/h7-10,12H,2-6,11H2,1H3,(H3,19,20,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	220	n/a	n/a	n/a	n/a	7.5	30
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				Bioorg Med Chem Lett 13: 3079-82 (2003) Article DOI: 10.1016/s0960-894x(03)00651-6 BindingDB Entry DOI: 10.7270/Q2R78CDT
					More data for this Ligand-Target Pair				3D Structure (docked)
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B (Marthasterias glacialis (starfish))	BDBM5593 (2-arylamino-pyrimidine deriv. 9c | 6-(cyclohexylme...) Show SMILES CSc1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1 Show InChI InChI=1S/C18H23N5O2S/c1-26-14-9-7-13(8-10-14)20-18-21-16(19)15(23-24)17(22-18)25-11-12-5-3-2-4-6-12/h7-10,12H,2-6,11H2,1H3,(H3,19,20,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	220	n/a	n/a	n/a	n/a	7.5	30
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				Bioorg Med Chem Lett 13: 3079-82 (2003) Article DOI: 10.1016/s0960-894x(03)00651-6 BindingDB Entry DOI: 10.7270/Q2R78CDT
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B (Marthasterias glacialis (starfish))	BDBM5592 (2-arylamino-pyrimidine deriv. 9b | 6-(cyclohexylme...) Show SMILES COc1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1 Show InChI InChI=1S/C18H23N5O3/c1-25-14-9-7-13(8-10-14)20-18-21-16(19)15(23-24)17(22-18)26-11-12-5-3-2-4-6-12/h7-10,12H,2-6,11H2,1H3,(H3,19,20,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	7.5	30
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				Bioorg Med Chem Lett 13: 3079-82 (2003) Article DOI: 10.1016/s0960-894x(03)00651-6 BindingDB Entry DOI: 10.7270/Q2R78CDT
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B (Marthasterias glacialis (starfish))	BDBM5550 (3-(6-Cyclohexylmethoxy-9H-purin-2-ylamino)benzenes...) Show SMILES NS(=O)(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1 Show InChI InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-4-7-13(9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,19,25,26)(H2,20,21,22,23,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	240	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B (Marthasterias glacialis (starfish))	BDBM5558 (2-(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}p...) Show SMILES N#CCc1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 Show InChI InChI=1S/C20H22N6O/c21-11-10-14-6-8-16(9-7-14)24-20-25-18-17(22-13-23-18)19(26-20)27-12-15-4-2-1-3-5-15/h6-9,13,15H,1-5,10,12H2,(H2,22,23,24,25,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B (Marthasterias glacialis (starfish))	BDBM5536 ((3-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}phe...) Show SMILES OCc1cccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1 Show InChI InChI=1S/C19H23N5O2/c25-10-14-7-4-8-15(9-14)22-19-23-17-16(20-12-21-17)18(24-19)26-11-13-5-2-1-3-6-13/h4,7-9,12-13,25H,1-3,5-6,10-11H2,(H2,20,21,22,23,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair
Cyclin-A2 [171-432]/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM5554 (1-(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}p...) Show SMILES CC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 Show InChI InChI=1S/C20H23N5O2/c1-13(26)15-7-9-16(10-8-15)23-20-24-18-17(21-12-22-18)19(25-20)27-11-14-5-3-2-4-6-14/h7-10,12,14H,2-6,11H2,1H3,(H2,21,22,23,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair				3D Structure (docked)
Cyclin-A2 [171-432]/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM5558 (2-(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}p...) Show SMILES N#CCc1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 Show InChI InChI=1S/C20H22N6O/c21-11-10-14-6-8-16(9-7-14)24-20-25-18-17(22-13-23-18)19(26-20)27-12-15-4-2-1-3-5-15/h6-9,13,15H,1-5,10,12H2,(H2,22,23,24,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair				3D Structure (docked)
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B (Marthasterias glacialis (starfish))	BDBM5552 (4-(6-Cyclohexylmethoxy-9H-purin-2-ylamino)-N-methy...) Show SMILES CNC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 Show InChI InChI=1S/C20H24N6O2/c1-21-18(27)14-7-9-15(10-8-14)24-20-25-17-16(22-12-23-17)19(26-20)28-11-13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3,(H,21,27)(H2,22,23,24,25,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair
Cyclin-A2 [171-432]/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM5536 ((3-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}phe...) Show SMILES OCc1cccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1 Show InChI InChI=1S/C19H23N5O2/c25-10-14-7-4-8-15(9-14)22-19-23-17-16(20-12-21-17)18(24-19)26-11-13-5-2-1-3-6-13/h4,7-9,12-13,25H,1-3,5-6,10-11H2,(H2,20,21,22,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair				3D Structure (docked)
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B (Marthasterias glacialis (starfish))	BDBM5554 (1-(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}p...) Show SMILES CC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 Show InChI InChI=1S/C20H23N5O2/c1-13(26)15-7-9-16(10-8-15)23-20-24-18-17(21-12-22-18)19(25-20)27-11-14-5-3-2-4-6-14/h7-10,12,14H,2-6,11H2,1H3,(H2,21,22,23,24,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair
Cyclin-A2 [171-432]/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM5591 (2-N-(3-bromophenyl)-6-(cyclohexylmethoxy)-5-nitros...) Show SMILES Nc1nc(Nc2cccc(Br)c2)nc(OCC2CCCCC2)c1N=O Show InChI InChI=1S/C17H20BrN5O2/c18-12-7-4-8-13(9-12)20-17-21-15(19)14(23-24)16(22-17)25-10-11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2,(H3,19,20,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	7.5	30
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				Bioorg Med Chem Lett 13: 3079-82 (2003) Article DOI: 10.1016/s0960-894x(03)00651-6 BindingDB Entry DOI: 10.7270/Q2R78CDT
					More data for this Ligand-Target Pair				3D Structure (docked)
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B (Marthasterias glacialis (starfish))	BDBM5553 (4-(6-Cyclohexylmethoxy-9H-purin-2-ylamino)-N,N-dim...) Show SMILES CN(C)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 Show InChI InChI=1S/C21H26N6O2/c1-27(2)20(28)15-8-10-16(11-9-15)24-21-25-18-17(22-13-23-18)19(26-21)29-12-14-6-4-3-5-7-14/h8-11,13-14H,3-7,12H2,1-2H3,(H2,22,23,24,25,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair
Cyclin-A2 [171-432]/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM5542 (6-(cyclohexylmethoxy)-N-(4-methoxyphenyl)-9H-purin...) Show SMILES COc1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 Show InChI InChI=1S/C19H23N5O2/c1-25-15-9-7-14(8-10-15)22-19-23-17-16(20-12-21-17)18(24-19)26-11-13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3,(H2,20,21,22,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	650	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair				3D Structure (docked)
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B (Marthasterias glacialis (starfish))	BDBM5559 ((6-Cyclohexylmethoxy-9H-purin-2-yl)thiophen-2-ylme...) Show SMILES C(Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1)c1cccs1 Show InChI InChI=1S/C17H21N5OS/c1-2-5-12(6-3-1)10-23-16-14-15(20-11-19-14)21-17(22-16)18-9-13-7-4-8-24-13/h4,7-8,11-12H,1-3,5-6,9-10H2,(H2,18,19,20,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	700	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B (Marthasterias glacialis (starfish))	BDBM5542 (6-(cyclohexylmethoxy)-N-(4-methoxyphenyl)-9H-purin...) Show SMILES COc1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 Show InChI InChI=1S/C19H23N5O2/c1-25-15-9-7-14(8-10-15)22-19-23-17-16(20-12-21-17)18(24-19)26-11-13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3,(H2,20,21,22,23,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	790	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair
Cyclin-A2 [171-432]/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM5555 (4-(6-Cyclohexylmethoxypurin-2-ylamino)benzoic Acid...) Show SMILES OC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 Show InChI InChI=1S/C19H21N5O3/c25-18(26)13-6-8-14(9-7-13)22-19-23-16-15(20-11-21-16)17(24-19)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H,25,26)(H2,20,21,22,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair				3D Structure (docked)
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B (Marthasterias glacialis (starfish))	BDBM5591 (2-N-(3-bromophenyl)-6-(cyclohexylmethoxy)-5-nitros...) Show SMILES Nc1nc(Nc2cccc(Br)c2)nc(OCC2CCCCC2)c1N=O Show InChI InChI=1S/C17H20BrN5O2/c18-12-7-4-8-13(9-12)20-17-21-15(19)14(23-24)16(22-17)25-10-11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2,(H3,19,20,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	7.5	30
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				Bioorg Med Chem Lett 13: 3079-82 (2003) Article DOI: 10.1016/s0960-894x(03)00651-6 BindingDB Entry DOI: 10.7270/Q2R78CDT
					More data for this Ligand-Target Pair
Cyclin-A2 [171-432]/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM5530 (2-Anilino-6-cyclohexylmethoxypurine | 6-(cyclohexy...) Show SMILES C(Oc1nc(Nc2ccccc2)nc2nc[nH]c12)C1CCCCC1 Show InChI InChI=1S/C18H21N5O/c1-3-7-13(8-4-1)11-24-17-15-16(20-12-19-15)22-18(23-17)21-14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H2,19,20,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	970	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B (Marthasterias glacialis (starfish))	BDBM5555 (4-(6-Cyclohexylmethoxypurin-2-ylamino)benzoic Acid...) Show SMILES OC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 Show InChI InChI=1S/C19H21N5O3/c25-18(26)13-6-8-14(9-7-13)22-19-23-16-15(20-11-21-16)17(24-19)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H,25,26)(H2,20,21,22,23,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair
Cyclin-A2 [171-432]/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM5524 (6-(cyclohexylmethoxy)-N-(propan-2-yl)-9H-purin-2-a...) Show SMILES CC(C)Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1 Show InChI InChI=1S/C15H23N5O/c1-10(2)18-15-19-13-12(16-9-17-13)14(20-15)21-8-11-6-4-3-5-7-11/h9-11H,3-8H2,1-2H3,(H2,16,17,18,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	7.5	30
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B (Marthasterias glacialis (starfish))	BDBM5530 (2-Anilino-6-cyclohexylmethoxypurine | 6-(cyclohexy...) Show SMILES C(Oc1nc(Nc2ccccc2)nc2nc[nH]c12)C1CCCCC1 Show InChI InChI=1S/C18H21N5O/c1-3-7-13(8-4-1)11-24-17-15-16(20-12-19-15)22-18(23-17)21-14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H2,19,20,21,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair

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