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SMILES: CCOc1cc(ccc1Nc1ncc2cc(C)nc(N3CCC3(C)C)c2n1)-c1nncn1C

InChI Key: InChIKey=KXQCJKRTBLRMTI-UHFFFAOYSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 412644   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM412644 (US10399974, Example 42) Show SMILES CCOc1cc(ccc1Nc1ncc2cc(C)nc(N3CCC3(C)C)c2n1)-c1nncn1C Show InChI InChI=1S/C24H28N8O/c1-6-33-19-12-16(21-30-26-14-31(21)5)7-8-18(19)28-23-25-13-17-11-15(2)27-22(20(17)29-23)32-10-9-24(32,3)4/h7-8,11-14H,6,9-10H2,1-5H3,(H,25,28,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem	Article PubMed	n/a	n/a	3.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of MPS1 autophosphorylation at Thr33/Ser37 in human HCT116 cells after 2 hrs by MSD assay				J Med Chem 61: 8226-8240 (2018) Article DOI: 10.1021/acs.jmedchem.8b00690 BindingDB Entry DOI: 10.7270/Q2J105S9
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM412644 (US10399974, Example 42) Show SMILES CCOc1cc(ccc1Nc1ncc2cc(C)nc(N3CCC3(C)C)c2n1)-c1nncn1C Show InChI InChI=1S/C24H28N8O/c1-6-33-19-12-16(21-30-26-14-31(21)5)7-8-18(19)28-23-25-13-17-11-15(2)27-22(20(17)29-23)32-10-9-24(32,3)4/h7-8,11-14H,6,9-10H2,1-5H3,(H,25,28,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60...				J Med Chem 61: 8226-8240 (2018) Article DOI: 10.1021/acs.jmedchem.8b00690 BindingDB Entry DOI: 10.7270/Q2J105S9
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM412644 (US10399974, Example 42) Show SMILES CCOc1cc(ccc1Nc1ncc2cc(C)nc(N3CCC3(C)C)c2n1)-c1nncn1C Show InChI InChI=1S/C24H28N8O/c1-6-33-19-12-16(21-30-26-14-31(21)5)7-8-18(19)28-23-25-13-17-11-15(2)27-22(20(17)29-23)32-10-9-24(32,3)4/h7-8,11-14H,6,9-10H2,1-5H3,(H,25,28,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
The Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60...				J Med Chem 61: 8226-8240 (2018) Article DOI: 10.1021/acs.jmedchem.8b00690 BindingDB Entry DOI: 10.7270/Q2J105S9
					More data for this Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM412644 (US10399974, Example 42) Show SMILES CCOc1cc(ccc1Nc1ncc2cc(C)nc(N3CCC3(C)C)c2n1)-c1nncn1C Show InChI InChI=1S/C24H28N8O/c1-6-33-19-12-16(21-30-26-14-31(21)5)7-8-18(19)28-23-25-13-17-11-15(2)27-22(20(17)29-23)32-10-9-24(32,3)4/h7-8,11-14H,6,9-10H2,1-5H3,(H,25,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	UniChem	Article PubMed	n/a	n/a	2.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
The Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate afte...				J Med Chem 61: 8226-8240 (2018) Article DOI: 10.1021/acs.jmedchem.8b00690 BindingDB Entry DOI: 10.7270/Q2J105S9
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM412644 (US10399974, Example 42) Show SMILES CCOc1cc(ccc1Nc1ncc2cc(C)nc(N3CCC3(C)C)c2n1)-c1nncn1C Show InChI InChI=1S/C24H28N8O/c1-6-33-19-12-16(21-30-26-14-31(21)5)7-8-18(19)28-23-25-13-17-11-15(2)27-22(20(17)29-23)32-10-9-24(32,3)4/h7-8,11-14H,6,9-10H2,1-5H3,(H,25,28,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Cancer Research Technology Limited US Patent					Assay Description The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluo...				US Patent US10399974 (2019) BindingDB Entry DOI: 10.7270/Q2K076NJ
					More data for this Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM412644 (US10399974, Example 42) Show SMILES CCOc1cc(ccc1Nc1ncc2cc(C)nc(N3CCC3(C)C)c2n1)-c1nncn1C Show InChI InChI=1S/C24H28N8O/c1-6-33-19-12-16(21-30-26-14-31(21)5)7-8-18(19)28-23-25-13-17-11-15(2)27-22(20(17)29-23)32-10-9-24(32,3)4/h7-8,11-14H,6,9-10H2,1-5H3,(H,25,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	UniChem	Article PubMed	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate afte...				J Med Chem 61: 8226-8240 (2018) Article DOI: 10.1021/acs.jmedchem.8b00690 BindingDB Entry DOI: 10.7270/Q2J105S9
					More data for this Ligand-Target Pair