Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for assayid = 3 entry = 10642   

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 2 (Homo sapiens (Human))	BDBM448926 (1-(2-((5-Fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihyd...) Show SMILES CC1(C)CCc2nc3c(F)cc(cc3n12)-c1nc(Nc2ccc3CN(CCc3n2)C(=O)CO)ncc1F Show InChI InChI=1S/C26H25F2N7O2/c1-26(2)7-5-21-32-24-16(27)9-15(10-19(24)35(21)26)23-17(28)11-29-25(33-23)31-20-4-3-14-12-34(22(37)13-36)8-6-18(14)30-20/h3-4,9-11,36H,5-8,12-13H2,1-2H3,(H,29,30,31,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	17.6	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Test compounds (compound of the present invention, reference compound Abemaciclib, and comparative example compounds) were dissolved in DMSO at 10 mM...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SJ1PTP
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM556327 ((S)-(3-(dimethylamino)pyrrolidin-1-yl)(6-(5-fluoro...) Show SMILES CN(C)[C@H]1CCN(C1)C(=O)c1ccc(Nc2ncc(F)c(n2)-c2cc(F)c3nc4CCC(C)(C)n4c3c2)nc1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	20.4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Test compounds (compound of the present invention, reference compound Abemaciclib, and comparative example compounds) were dissolved in DMSO at 10 mM...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SJ1PTP
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM556330 (N-(5-((1-ethylpiperidin-4-yl)methoxy)pyridin-2-yl)...) Show SMILES CCN1CCC(COc2ccc(Nc3cc(c(F)cn3)-c3cc(F)c4nc5CCC(C)(C)n5c4c3)nc2)CC1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	24.7	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Test compounds (compound of the present invention, reference compound Abemaciclib, and comparative example compounds) were dissolved in DMSO at 10 mM...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SJ1PTP
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM556334 (3-(4-((6-(5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-di...) Show SMILES CC1(C)CCc2nc3c(F)cc(cc3n12)-c1nc(Nc2ccc(OCC3CCN(CCCO)CC3)cn2)ncc1F Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	44.9	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Test compounds (compound of the present invention, reference compound Abemaciclib, and comparative example compounds) were dissolved in DMSO at 10 mM...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SJ1PTP
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50455050 (CHEMBL4208172 | US10696678, Example 18 | US1135117...) Show SMILES CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc5CCC(C)(C)n5c4c3)nc2)CC1 Show InChI InChI=1S/C28H32F2N8/c1-4-36-9-11-37(12-10-36)17-18-5-6-23(31-15-18)33-27-32-16-21(30)25(35-27)19-13-20(29)26-22(14-19)38-24(34-26)7-8-28(38,2)3/h5-6,13-16H,4,7-12,17H2,1-3H3,(H,31,32,33,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	51.1	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Test compounds (compound of the present invention, reference compound Abemaciclib, and comparative example compounds) were dissolved in DMSO at 10 mM...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SJ1PTP
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM556335 (5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydro-1H-b...) Show SMILES CN1CCC(COc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc5CCC(C)(C)n5c4c3)nc2)CC1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	55.2	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Test compounds (compound of the present invention, reference compound Abemaciclib, and comparative example compounds) were dissolved in DMSO at 10 mM...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SJ1PTP
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM556331 (5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydro-1H-b...) Show SMILES CN1CCC(CC1)Oc1ccc(Nc2ncc(F)c(n2)-c2cc(F)c3nc4CCC(C)(C)n4c3c2)nc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	64.1	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Test compounds (compound of the present invention, reference compound Abemaciclib, and comparative example compounds) were dissolved in DMSO at 10 mM...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SJ1PTP
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM556328 ((S)—N-(5-(3-(dimethylamino)pyrrolidin-1-yl)py...) Show SMILES CN(C)[C@H]1CCN(C1)c1ccc(Nc2ncc(F)c(n2)-c2cc(F)c3nc4CCC(C)(C)n4c3c2)nc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	65.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Test compounds (compound of the present invention, reference compound Abemaciclib, and comparative example compounds) were dissolved in DMSO at 10 mM...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SJ1PTP
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM556337 (2-(4-(6-(5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dih...) Show SMILES CC1(C)CCc2nc3c(F)cc(cc3n12)-c1nc(Nc2ccc(OC3CCN(CCO)CC3)cn2)ncc1F Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	70.3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Test compounds (compound of the present invention, reference compound Abemaciclib, and comparative example compounds) were dissolved in DMSO at 10 mM...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SJ1PTP
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM556326 (1-(4-((6-(5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-di...) Show SMILES CC1(C)CCc2nc3c(F)cc(cc3n12)-c1nc(Nc2ccc(CN3CCN(CC3)C(=O)CO)cn2)ncc1F Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	79.9	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Test compounds (compound of the present invention, reference compound Abemaciclib, and comparative example compounds) were dissolved in DMSO at 10 mM...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SJ1PTP
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM448950 (N-(5-(1-Ethylpiperidine-4-yl)pyridin-2-yl)-5-fluor...) Show SMILES CCN1CCC(CC1)c1ccc(Nc2ncc(F)c(n2)-c2cc(F)c3nc4CCC(C)(C)n4c3c2)nc1 Show InChI InChI=1S/C28H31F2N7/c1-4-36-11-8-17(9-12-36)18-5-6-23(31-15-18)33-27-32-16-21(30)25(35-27)19-13-20(29)26-22(14-19)37-24(34-26)7-10-28(37,2)3/h5-6,13-17H,4,7-12H2,1-3H3,(H,31,32,33,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	114	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Test compounds (compound of the present invention, reference compound Abemaciclib, and comparative example compounds) were dissolved in DMSO at 10 mM...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SJ1PTP
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM448940 (N-(5-(4-Ethylpiperazin-1-yl)pyridin-2-yl)-5-fluoro...) Show SMILES CCN1CCN(CC1)c1ccc(Nc2ncc(F)c(n2)-c2cc(F)c3nc4CCC(C)(C)n4c3c2)nc1 Show InChI InChI=1S/C27H30F2N8/c1-4-35-9-11-36(12-10-35)18-5-6-22(30-15-18)32-26-31-16-20(29)24(34-26)17-13-19(28)25-21(14-17)37-23(33-25)7-8-27(37,2)3/h5-6,13-16H,4,7-12H2,1-3H3,(H,30,31,32,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	117	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Test compounds (compound of the present invention, reference compound Abemaciclib, and comparative example compounds) were dissolved in DMSO at 10 mM...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SJ1PTP
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM448950 (N-(5-(1-Ethylpiperidine-4-yl)pyridin-2-yl)-5-fluor...) Show SMILES CCN1CCC(CC1)c1ccc(Nc2ncc(F)c(n2)-c2cc(F)c3nc4CCC(C)(C)n4c3c2)nc1 Show InChI InChI=1S/C28H31F2N7/c1-4-36-11-8-17(9-12-36)18-5-6-23(31-15-18)33-27-32-16-21(30)25(35-27)19-13-20(29)26-22(14-19)37-24(34-26)7-10-28(37,2)3/h5-6,13-17H,4,7-12H2,1-3H3,(H,31,32,33,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Test compounds (compound of the present invention, reference compound Abemaciclib, and comparative example compounds) were dissolved in DMSO at 10 mM...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SJ1PTP
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM556336 (5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydro-1H-b...) Show SMILES CN1CCC(CC1)OCc1ccc(Nc2ncc(F)c(n2)-c2cc(F)c3nc4CCC(C)(C)n4c3c2)nc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	174	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Test compounds (compound of the present invention, reference compound Abemaciclib, and comparative example compounds) were dissolved in DMSO at 10 mM...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SJ1PTP
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50110183 (Abemaciclib | LY-2835219 | US10626107, Example LY2...) Show SMILES CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc(C)n(C(C)C)c4c3)nc2)CC1 Show InChI InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	306	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Test compounds (compound of the present invention, reference compound Abemaciclib, and comparative example compounds) were dissolved in DMSO at 10 mM...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SJ1PTP
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50110183 (Abemaciclib | LY-2835219 | US10626107, Example LY2...) Show SMILES CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc(C)n(C(C)C)c4c3)nc2)CC1 Show InChI InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	306	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Test compounds (compound of the present invention, reference compound Abemaciclib, and comparative example compounds) were dissolved in DMSO at 10 mM...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SJ1PTP
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM556329 (N-(5-((1-ethylpiperidin-4-yl)methoxy)pyridin-2-yl)...) Show SMILES CCN1CCC(COc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc5CCC(C)(C)n5c4c3)nc2)CC1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	368	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Test compounds (compound of the present invention, reference compound Abemaciclib, and comparative example compounds) were dissolved in DMSO at 10 mM...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SJ1PTP
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM556338 (N-(5-((4-ethylpiperazin-1-yl)methyl)pyridin-2-yl)-...) Show SMILES CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nn5CCCc5c4c3)nc2)CC1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Test compounds (compound of the present invention, reference compound Abemaciclib, and comparative example compounds) were dissolved in DMSO at 10 mM...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SJ1PTP
					More data for this Ligand-Target Pair