BDBM50206862 CHEMBL3967136

SMILES: Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccc(C)nc3C)n2)n[nH]1

InChI Key: InChIKey=KMUQNRCFLITLEM-UHFFFAOYSA-N

Data: 1 KI  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 6 hits for monomerid = 50206862   

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))	BDBM50206862 (CHEMBL3967136) Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccc(C)nc3C)n2)n[nH]1 Show InChI InChI=1S/C20H23N7O/c1-12-9-18(24-19-10-14(3)26-27-19)25-20(16(12)11-21)22-7-8-28-17-6-5-13(2)23-15(17)4/h5-6,9-10H,7-8H2,1-4H3,(H3,22,24,25,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	10	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 2D6 (Homo sapiens (Human))	BDBM50206862 (CHEMBL3967136) Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccc(C)nc3C)n2)n[nH]1 Show InChI InChI=1S/C20H23N7O/c1-12-9-18(24-19-10-14(3)26-27-19)25-20(16(12)11-21)22-7-8-28-17-6-5-13(2)23-15(17)4/h5-6,9-10H,7-8H2,1-4H3,(H3,22,24,25,26,27)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	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 1A2 (Homo sapiens (Human))	BDBM50206862 (CHEMBL3967136) Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccc(C)nc3C)n2)n[nH]1 Show InChI InChI=1S/C20H23N7O/c1-12-9-18(24-19-10-14(3)26-27-19)25-20(16(12)11-21)22-7-8-28-17-6-5-13(2)23-15(17)4/h5-6,9-10H,7-8H2,1-4H3,(H3,22,24,25,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	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 2C19 (Homo sapiens (Human))	BDBM50206862 (CHEMBL3967136) Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccc(C)nc3C)n2)n[nH]1 Show InChI InChI=1S/C20H23N7O/c1-12-9-18(24-19-10-14(3)26-27-19)25-20(16(12)11-21)22-7-8-28-17-6-5-13(2)23-15(17)4/h5-6,9-10H,7-8H2,1-4H3,(H3,22,24,25,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
CXS Corporation Curated by ChEMBL					Assay Description Inhibition of CYP2C19 (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))	BDBM50206862 (CHEMBL3967136) Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccc(C)nc3C)n2)n[nH]1 Show InChI InChI=1S/C20H23N7O/c1-12-9-18(24-19-10-14(3)26-27-19)25-20(16(12)11-21)22-7-8-28-17-6-5-13(2)23-15(17)4/h5-6,9-10H,7-8H2,1-4H3,(H3,22,24,25,26,27)	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	1.70E+3	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
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50206862 (CHEMBL3967136) Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccc(C)nc3C)n2)n[nH]1 Show InChI InChI=1S/C20H23N7O/c1-12-9-18(24-19-10-14(3)26-27-19)25-20(16(12)11-21)22-7-8-28-17-6-5-13(2)23-15(17)4/h5-6,9-10H,7-8H2,1-4H3,(H3,22,24,25,26,27)	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	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
CXS Corporation Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (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