BDBM36486 9-Cyclopentyl-2-(2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenylamino)-5-methyl-8,9-dihydro-5H-pyrimido[5,4-b][1,4]diazepin-6(7H)-one::Mps1-IN-2::Scaffold, B13::US9266890, I-10

SMILES: CCOc1cc(ccc1Nc1ncc2N(C)C(=O)CCN(C3CCCC3)c2n1)N1CCC(O)CC1

InChI Key: InChIKey=WELBJLUKWAJOQV-UHFFFAOYSA-N

Data: 3 IC50  2 Kd

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 36486   

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))	BDBM36486 (9-Cyclopentyl-2-(2-ethoxy-4-(4-hydroxypiperidin-1-...) Show SMILES CCOc1cc(ccc1Nc1ncc2N(C)C(=O)CCN(C3CCCC3)c2n1)N1CCC(O)CC1 Show InChI InChI=1S/C26H36N6O3/c1-3-35-23-16-19(31-13-10-20(33)11-14-31)8-9-21(23)28-26-27-17-22-25(29-26)32(18-6-4-5-7-18)15-12-24(34)30(22)2/h8-9,16-18,20,33H,3-7,10-15H2,1-2H3,(H,27,28,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	145	n/a	n/a	n/a	n/a	7.5	0
Dana-Farber Cancer Institute					Assay Description ATP-site competition binding assay using Mps1 Kinase inhibitors in LanthaScreen Eu time-resolved FRET (TR-FRET) technology from Invitrogen.				Nat Chem Biol 6: 359-68 (2010) Article DOI: 10.1038/nchembio.345 BindingDB Entry DOI: 10.7270/Q27D2SGG
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase PLK1 (Homo sapiens (Human))	BDBM36486 (9-Cyclopentyl-2-(2-ethoxy-4-(4-hydroxypiperidin-1-...) Show SMILES CCOc1cc(ccc1Nc1ncc2N(C)C(=O)CCN(C3CCCC3)c2n1)N1CCC(O)CC1 Show InChI InChI=1S/C26H36N6O3/c1-3-35-23-16-19(31-13-10-20(33)11-14-31)8-9-21(23)28-26-27-17-22-25(29-26)32(18-6-4-5-7-18)15-12-24(34)30(22)2/h8-9,16-18,20,33H,3-7,10-15H2,1-2H3,(H,27,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a
Dana-Farber Cancer Institute, Inc. US Patent					Assay Description In vitro Plk1 binding assay: Ambit Kd values in nanomolar. Kd values generated by Ambit binding assay over a concentration range of the compound.				US Patent US9266890 (2016) BindingDB Entry DOI: 10.7270/Q27M06RB
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM36486 (9-Cyclopentyl-2-(2-ethoxy-4-(4-hydroxypiperidin-1-...) Show SMILES CCOc1cc(ccc1Nc1ncc2N(C)C(=O)CCN(C3CCCC3)c2n1)N1CCC(O)CC1 Show InChI InChI=1S/C26H36N6O3/c1-3-35-23-16-19(31-13-10-20(33)11-14-31)8-9-21(23)28-26-27-17-22-25(29-26)32(18-6-4-5-7-18)15-12-24(34)30(22)2/h8-9,16-18,20,33H,3-7,10-15H2,1-2H3,(H,27,28,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	US Patent	n/a	n/a	145	n/a	n/a	n/a	n/a	n/a	25
Dana-Farber Cancer Institute, Inc. US Patent					Assay Description Kinase reactions were carried out at room temperature with the following components: 1× kinase reaction buffer, 5 μg/mL (40 nM) Mps1 kinase, 200...				US Patent US9266890 (2016) BindingDB Entry DOI: 10.7270/Q27M06RB
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM36486 (9-Cyclopentyl-2-(2-ethoxy-4-(4-hydroxypiperidin-1-...) Show SMILES CCOc1cc(ccc1Nc1ncc2N(C)C(=O)CCN(C3CCCC3)c2n1)N1CCC(O)CC1 Show InChI InChI=1S/C26H36N6O3/c1-3-35-23-16-19(31-13-10-20(33)11-14-31)8-9-21(23)28-26-27-17-22-25(29-26)32(18-6-4-5-7-18)15-12-24(34)30(22)2/h8-9,16-18,20,33H,3-7,10-15H2,1-2H3,(H,27,28,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	145	26	n/a	n/a	n/a	n/a	n/a
Harvard Medical School					Assay Description In vitro biochemical assays were performed in parallel to determine the most potent tool compound.				Chem Biol 18: 868-79 (2011) Article DOI: 10.1016/j.chembiol.2011.05.010 BindingDB Entry DOI: 10.7270/Q2HD7T57
					More data for this Ligand-Target Pair