BDBM50526928 CHEMBL4555040

SMILES: COc1ccc(Nc2ncc3n(C)c(=O)n([C@H]4CC[C@H](O)CC4)c3n2)c(C)c1

InChI Key: InChIKey=MFVOIPKDSOFMQO-HDJSIYSDSA-N

Data: 4 IC50

PDB links: 2 PDB IDs match 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 4 hits for monomerid = 50526928   

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))	BDBM50526928 (CHEMBL4555040) Show SMILES COc1ccc(Nc2ncc3n(C)c(=O)n([C@H]4CC[C@H](O)CC4)c3n2)c(C)c1 |r,wU:19.19,wD:16.15,(18.33,-22.45,;16.99,-21.68,;15.66,-22.46,;14.32,-21.69,;12.99,-22.47,;12.99,-24.01,;11.65,-24.78,;10.33,-24.01,;9,-24.78,;7.67,-24.02,;7.66,-22.47,;6.52,-21.43,;5.02,-21.75,;7.14,-20.03,;6.38,-18.69,;8.67,-20.19,;9.69,-19.04,;11.19,-19.36,;12.22,-18.22,;11.75,-16.76,;12.78,-15.63,;10.25,-16.44,;9.21,-17.58,;9,-21.69,;10.34,-22.47,;14.33,-24.78,;14.33,-26.32,;15.67,-24.01,)| Show InChI InChI=1S/C20H25N5O3/c1-12-10-15(28-3)8-9-16(12)22-19-21-11-17-18(23-19)25(20(27)24(17)2)13-4-6-14(26)7-5-13/h8-11,13-14,26H,4-7H2,1-3H3,(H,21,22,23)/t13-,14-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human full-length GST-tagged TTK expressed in baculovirus expression system measur...				J Med Chem 63: 3461-3471 (2020) Article DOI: 10.1021/acs.jmedchem.9b01684
					More data for this Ligand-Target Pair
Macrophage colony stimulating factor receptor (Homo sapiens (Human))	BDBM50526928 (CHEMBL4555040) Show SMILES COc1ccc(Nc2ncc3n(C)c(=O)n([C@H]4CC[C@H](O)CC4)c3n2)c(C)c1 |r,wU:19.19,wD:16.15,(18.33,-22.45,;16.99,-21.68,;15.66,-22.46,;14.32,-21.69,;12.99,-22.47,;12.99,-24.01,;11.65,-24.78,;10.33,-24.01,;9,-24.78,;7.67,-24.02,;7.66,-22.47,;6.52,-21.43,;5.02,-21.75,;7.14,-20.03,;6.38,-18.69,;8.67,-20.19,;9.69,-19.04,;11.19,-19.36,;12.22,-18.22,;11.75,-16.76,;12.78,-15.63,;10.25,-16.44,;9.21,-17.58,;9,-21.69,;10.34,-22.47,;14.33,-24.78,;14.33,-26.32,;15.67,-24.01,)| Show InChI InChI=1S/C20H25N5O3/c1-12-10-15(28-3)8-9-16(12)22-19-21-11-17-18(23-19)25(20(27)24(17)2)13-4-6-14(26)7-5-13/h8-11,13-14,26H,4-7H2,1-3H3,(H,21,22,23)/t13-,14-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in bacul...				J Med Chem 63: 3461-3471 (2020) Article DOI: 10.1021/acs.jmedchem.9b01684
					More data for this Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit (Homo sapiens (Human))	BDBM50526928 (CHEMBL4555040) Show SMILES COc1ccc(Nc2ncc3n(C)c(=O)n([C@H]4CC[C@H](O)CC4)c3n2)c(C)c1 |r,wU:19.19,wD:16.15,(18.33,-22.45,;16.99,-21.68,;15.66,-22.46,;14.32,-21.69,;12.99,-22.47,;12.99,-24.01,;11.65,-24.78,;10.33,-24.01,;9,-24.78,;7.67,-24.02,;7.66,-22.47,;6.52,-21.43,;5.02,-21.75,;7.14,-20.03,;6.38,-18.69,;8.67,-20.19,;9.69,-19.04,;11.19,-19.36,;12.22,-18.22,;11.75,-16.76,;12.78,-15.63,;10.25,-16.44,;9.21,-17.58,;9,-21.69,;10.34,-22.47,;14.33,-24.78,;14.33,-26.32,;15.67,-24.01,)| Show InChI InChI=1S/C20H25N5O3/c1-12-10-15(28-3)8-9-16(12)22-19-21-11-17-18(23-19)25(20(27)24(17)2)13-4-6-14(26)7-5-13/h8-11,13-14,26H,4-7H2,1-3H3,(H,21,22,23)/t13-,14-	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr foll...				J Med Chem 63: 3461-3471 (2020) Article DOI: 10.1021/acs.jmedchem.9b01684
					More data for this Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit (Homo sapiens (Human))	BDBM50526928 (CHEMBL4555040) Show SMILES COc1ccc(Nc2ncc3n(C)c(=O)n([C@H]4CC[C@H](O)CC4)c3n2)c(C)c1 |r,wU:19.19,wD:16.15,(18.33,-22.45,;16.99,-21.68,;15.66,-22.46,;14.32,-21.69,;12.99,-22.47,;12.99,-24.01,;11.65,-24.78,;10.33,-24.01,;9,-24.78,;7.67,-24.02,;7.66,-22.47,;6.52,-21.43,;5.02,-21.75,;7.14,-20.03,;6.38,-18.69,;8.67,-20.19,;9.69,-19.04,;11.19,-19.36,;12.22,-18.22,;11.75,-16.76,;12.78,-15.63,;10.25,-16.44,;9.21,-17.58,;9,-21.69,;10.34,-22.47,;14.33,-24.78,;14.33,-26.32,;15.67,-24.01,)| Show InChI InChI=1S/C20H25N5O3/c1-12-10-15(28-3)8-9-16(12)22-19-21-11-17-18(23-19)25(20(27)24(17)2)13-4-6-14(26)7-5-13/h8-11,13-14,26H,4-7H2,1-3H3,(H,21,22,23)/t13-,14-	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	0.316	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human HeLa cell-derived full length DNA-PK catalytic subunit using fluorescein-EPPLSQEAFADLWKK as substrate preincubated for 30 mins fo...				J Med Chem 63: 3461-3471 (2020) Article DOI: 10.1021/acs.jmedchem.9b01684
					More data for this Ligand-Target Pair