BDBM241188 US9409907, 30

SMILES: COc1ccc(Nc2cc3c(cccc3cn2)-c2cnn(C)c2)c(OC)c1

InChI Key: InChIKey=SEROCBXXHACDIM-UHFFFAOYSA-N

Data: 4 IC50

PDB links: 1 PDB ID matches this monomer.

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 5 hits for monomerid = 241188   

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))	BDBM241188 (US11046688, Example 30 | US9409907, 30) Show SMILES COc1ccc(Nc2cc3c(cccc3cn2)-c2cnn(C)c2)c(OC)c1 Show InChI InChI=1S/C21H20N4O2/c1-25-13-15(12-23-25)17-6-4-5-14-11-22-21(10-18(14)17)24-19-8-7-16(26-2)9-20(19)27-3/h4-13H,1-3H3,(H,22,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB US Patent	n/a	n/a	74	n/a	n/a	n/a	n/a	7.0	25
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 US9409907 (2016) BindingDB Entry DOI: 10.7270/Q2C24VB2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM241188 (US11046688, Example 30 | US9409907, 30) Show SMILES COc1ccc(Nc2cc3c(cccc3cn2)-c2cnn(C)c2)c(OC)c1 Show InChI InChI=1S/C21H20N4O2/c1-25-13-15(12-23-25)17-6-4-5-14-11-22-21(10-18(14)17)24-19-8-7-16(26-2)9-20(19)27-3/h4-13H,1-3H3,(H,22,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB PubMed	n/a	n/a	99	n/a	n/a	n/a	n/a	n/a	n/a
The Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...				J Med Chem 59: 3671-88 (2016) BindingDB Entry DOI: 10.7270/Q2DZ0B6T
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM241188 (US11046688, Example 30 | US9409907, 30) Show SMILES COc1ccc(Nc2cc3c(cccc3cn2)-c2cnn(C)c2)c(OC)c1 Show InChI InChI=1S/C21H20N4O2/c1-25-13-15(12-23-25)17-6-4-5-14-11-22-21(10-18(14)17)24-19-8-7-16(26-2)9-20(19)27-3/h4-13H,1-3H3,(H,22,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB	n/a	n/a	74	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2) (Homo sapiens (Human))	BDBM241188 (US11046688, Example 30 | US9409907, 30) Show SMILES COc1ccc(Nc2cc3c(cccc3cn2)-c2cnn(C)c2)c(OC)c1 Show InChI InChI=1S/C21H20N4O2/c1-25-13-15(12-23-25)17-6-4-5-14-11-22-21(10-18(14)17)24-19-8-7-16(26-2)9-20(19)27-3/h4-13H,1-3H3,(H,22,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PubMed	n/a	n/a	8.55E+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 human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins				J Med Chem 59: 3671-88 (2016) BindingDB Entry DOI: 10.7270/Q2DZ0B6T
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM241188 (US11046688, Example 30 | US9409907, 30) Show SMILES COc1ccc(Nc2cc3c(cccc3cn2)-c2cnn(C)c2)c(OC)c1 Show InChI InChI=1S/C21H20N4O2/c1-25-13-15(12-23-25)17-6-4-5-14-11-22-21(10-18(14)17)24-19-8-7-16(26-2)9-20(19)27-3/h4-13H,1-3H3,(H,22,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB PubMed	n/a	n/a	2.77E+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 wild type Myc-ectopic MPS1 (unknown origin) expressed in human HCT116 cells assessed as autophosphorylation at Thr33/Ser37 after 2 hrs ...				J Med Chem 59: 3671-88 (2016) BindingDB Entry DOI: 10.7270/Q2DZ0B6T
					More data for this Ligand-Target Pair				3D Structure (crystal)