BDBM50206858 CHEMBL3921905

SMILES: Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccncc3)n2)n[nH]1

InChI Key: InChIKey=MKIOKPWDAUFCOF-UHFFFAOYSA-N

Data: 1 KI  3 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 4 hits for monomerid = 50206858   

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
Aurora kinase A (Homo sapiens (Human))	BDBM50206858 (CHEMBL3921905) Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccncc3)n2)n[nH]1 Show InChI InChI=1S/C18H19N7O/c1-12-9-16(22-17-10-13(2)24-25-17)23-18(15(12)11-19)21-7-8-26-14-3-5-20-6-4-14/h3-6,9-10H,7-8H2,1-2H3,(H3,21,22,23,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CXS Corporation Curated by ChEMBL					Assay Description Inhibition of recombinant Aurora A kinase derived from human Hela cells using kemptide as substrate in presence of [c-32P]ATP				Bioorg Med Chem Lett 26: 5860-5862 (2016) Article DOI: 10.1016/j.bmcl.2016.11.020 BindingDB Entry DOI: 10.7270/Q2WS8W80
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50206858 (CHEMBL3921905) Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccncc3)n2)n[nH]1 Show InChI InChI=1S/C18H19N7O/c1-12-9-16(22-17-10-13(2)24-25-17)23-18(15(12)11-19)21-7-8-26-14-3-5-20-6-4-14/h3-6,9-10H,7-8H2,1-2H3,(H3,21,22,23,24,25)	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<400	n/a	n/a	n/a	n/a	n/a	n/a
CXS Corporation Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin)				Bioorg Med Chem Lett 26: 5860-5862 (2016) Article DOI: 10.1016/j.bmcl.2016.11.020 BindingDB Entry DOI: 10.7270/Q2WS8W80
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50206858 (CHEMBL3921905) Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccncc3)n2)n[nH]1 Show InChI InChI=1S/C18H19N7O/c1-12-9-16(22-17-10-13(2)24-25-17)23-18(15(12)11-19)21-7-8-26-14-3-5-20-6-4-14/h3-6,9-10H,7-8H2,1-2H3,(H3,21,22,23,24,25)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
CXS Corporation Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				Bioorg Med Chem Lett 26: 5860-5862 (2016) Article DOI: 10.1016/j.bmcl.2016.11.020 BindingDB Entry DOI: 10.7270/Q2WS8W80
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50206858 (CHEMBL3921905) Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccncc3)n2)n[nH]1 Show InChI InChI=1S/C18H19N7O/c1-12-9-16(22-17-10-13(2)24-25-17)23-18(15(12)11-19)21-7-8-26-14-3-5-20-6-4-14/h3-6,9-10H,7-8H2,1-2H3,(H3,21,22,23,24,25)	PDB MMDB 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	<400	n/a	n/a	n/a	n/a	n/a	n/a
CXS Corporation Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				Bioorg Med Chem Lett 26: 5860-5862 (2016) Article DOI: 10.1016/j.bmcl.2016.11.020 BindingDB Entry DOI: 10.7270/Q2WS8W80
					More data for this Ligand-Target Pair