BDBM50448992 CHEMBL3125721

SMILES: COc1ccc(cc1)-c1nc2ncc(-c3nc(cs3)C(N)=O)c(NCCCNC(=O)C3CCCC3)c2[nH]1

InChI Key: InChIKey=DNGHYRYQEMRIDG-UHFFFAOYSA-N

Data: 5 IC50

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 = 50448992   

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
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50448992 (CHEMBL3125721) Show SMILES COc1ccc(cc1)-c1nc2ncc(-c3nc(cs3)C(N)=O)c(NCCCNC(=O)C3CCCC3)c2[nH]1 Show InChI InChI=1S/C26H29N7O3S/c1-36-17-9-7-15(8-10-17)23-32-21-20(28-11-4-12-29-25(35)16-5-2-3-6-16)18(13-30-24(21)33-23)26-31-19(14-37-26)22(27)34/h7-10,13-14,16H,2-6,11-12H2,1H3,(H2,27,34)(H,29,35)(H2,28,30,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.45E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CDK2 (unknown origin)				Bioorg Med Chem Lett 24: 1138-43 (2014) Article DOI: 10.1016/j.bmcl.2013.12.123 BindingDB Entry DOI: 10.7270/Q20V8F87
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM50448992 (CHEMBL3125721) Show SMILES COc1ccc(cc1)-c1nc2ncc(-c3nc(cs3)C(N)=O)c(NCCCNC(=O)C3CCCC3)c2[nH]1 Show InChI InChI=1S/C26H29N7O3S/c1-36-17-9-7-15(8-10-17)23-32-21-20(28-11-4-12-29-25(35)16-5-2-3-6-16)18(13-30-24(21)33-23)26-31-19(14-37-26)22(27)34/h7-10,13-14,16H,2-6,11-12H2,1H3,(H2,27,34)(H,29,35)(H2,28,30,32,33)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	284	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of aurora B (unknown origin)				Bioorg Med Chem Lett 24: 1138-43 (2014) Article DOI: 10.1016/j.bmcl.2013.12.123 BindingDB Entry DOI: 10.7270/Q20V8F87
					More data for this Ligand-Target Pair
Protein cereblon/Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM50448992 (CHEMBL3125721) Show SMILES COc1ccc(cc1)-c1nc2ncc(-c3nc(cs3)C(N)=O)c(NCCCNC(=O)C3CCCC3)c2[nH]1 Show InChI InChI=1S/C26H29N7O3S/c1-36-17-9-7-15(8-10-17)23-32-21-20(28-11-4-12-29-25(35)16-5-2-3-6-16)18(13-30-24(21)33-23)26-31-19(14-37-26)22(27)34/h7-10,13-14,16H,2-6,11-12H2,1H3,(H2,27,34)(H,29,35)(H2,28,30,32,33)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of TBK1 in HEK293 cells after 4.5 hrs by ISRE-luciferase reporter gene assay in presence of poly I:C				Bioorg Med Chem Lett 24: 1138-43 (2014) Article DOI: 10.1016/j.bmcl.2013.12.123 BindingDB Entry DOI: 10.7270/Q20V8F87
					More data for this Ligand-Target Pair
Protein cereblon/Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM50448992 (CHEMBL3125721) Show SMILES COc1ccc(cc1)-c1nc2ncc(-c3nc(cs3)C(N)=O)c(NCCCNC(=O)C3CCCC3)c2[nH]1 Show InChI InChI=1S/C26H29N7O3S/c1-36-17-9-7-15(8-10-17)23-32-21-20(28-11-4-12-29-25(35)16-5-2-3-6-16)18(13-30-24(21)33-23)26-31-19(14-37-26)22(27)34/h7-10,13-14,16H,2-6,11-12H2,1H3,(H2,27,34)(H,29,35)(H2,28,30,32,33)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of recombinant full-length TBK1 (unknown origin) using CK1tide as substrate by microfluidic mobility shift assay				Bioorg Med Chem Lett 24: 1138-43 (2014) Article DOI: 10.1016/j.bmcl.2013.12.123 BindingDB Entry DOI: 10.7270/Q20V8F87
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon (Homo sapiens (Human))	BDBM50448992 (CHEMBL3125721) Show SMILES COc1ccc(cc1)-c1nc2ncc(-c3nc(cs3)C(N)=O)c(NCCCNC(=O)C3CCCC3)c2[nH]1 Show InChI InChI=1S/C26H29N7O3S/c1-36-17-9-7-15(8-10-17)23-32-21-20(28-11-4-12-29-25(35)16-5-2-3-6-16)18(13-30-24(21)33-23)26-31-19(14-37-26)22(27)34/h7-10,13-14,16H,2-6,11-12H2,1H3,(H2,27,34)(H,29,35)(H2,28,30,32,33)	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of IKK-epsilon (unknown origin) using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay				Bioorg Med Chem Lett 24: 1138-43 (2014) Article DOI: 10.1016/j.bmcl.2013.12.123 BindingDB Entry DOI: 10.7270/Q20V8F87
					More data for this Ligand-Target Pair