BDBM50059433 CHEMBL3393485

SMILES: Cl.CCOC(=O)c1[nH]cc2[C@H](c3ccc(Sc4nc5ccccc5[nH]4)o3)C3=C(CN(CC3=O)C(=O)CN)Nc12

InChI Key: InChIKey=JNCWYNONXJVKGY-ZMBIFBSDSA-N

Data: 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 3 hits for monomerid = 50059433   

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
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50059433 (CHEMBL3393485) Show SMILES Cl.CCOC(=O)c1[nH]cc2[C@H](c3ccc(Sc4nc5ccccc5[nH]4)o3)C3=C(CN(CC3=O)C(=O)CN)Nc12 |r,t:28| Show InChI InChI=1S/C26H24N6O5S.ClH/c1-2-36-25(35)24-23-13(10-28-24)21(22-16(29-23)11-32(12-17(22)33)19(34)9-27)18-7-8-20(37-18)38-26-30-14-5-3-4-6-15(14)31-26;/h3-8,10,21,28-29H,2,9,11-12,27H2,1H3,(H,30,31);1H/t21-;/m1./s1	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	500	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP3A4 co-expressed with human P450 reductase/human b5 reductase using 7-benzyloxyquinoline substrate				J Med Chem 58: 362-75 (2015) Article DOI: 10.1021/jm501326k BindingDB Entry DOI: 10.7270/Q2T1559D
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM50059433 (CHEMBL3393485) Show SMILES Cl.CCOC(=O)c1[nH]cc2[C@H](c3ccc(Sc4nc5ccccc5[nH]4)o3)C3=C(CN(CC3=O)C(=O)CN)Nc12 |r,t:28| Show InChI InChI=1S/C26H24N6O5S.ClH/c1-2-36-25(35)24-23-13(10-28-24)21(22-16(29-23)11-32(12-17(22)33)19(34)9-27)18-7-8-20(37-18)38-26-30-14-5-3-4-6-15(14)31-26;/h3-8,10,21,28-29H,2,9,11-12,27H2,1H3,(H,30,31);1H/t21-;/m1./s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi Curated by ChEMBL					Assay Description Inhibition of poly-histidine tagged full length recombinant aurora B (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scin...				J Med Chem 58: 362-75 (2015) Article DOI: 10.1021/jm501326k BindingDB Entry DOI: 10.7270/Q2T1559D
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM50059433 (CHEMBL3393485) Show SMILES Cl.CCOC(=O)c1[nH]cc2[C@H](c3ccc(Sc4nc5ccccc5[nH]4)o3)C3=C(CN(CC3=O)C(=O)CN)Nc12 |r,t:28| Show InChI InChI=1S/C26H24N6O5S.ClH/c1-2-36-25(35)24-23-13(10-28-24)21(22-16(29-23)11-32(12-17(22)33)19(34)9-27)18-7-8-20(37-18)38-26-30-14-5-3-4-6-15(14)31-26;/h3-8,10,21,28-29H,2,9,11-12,27H2,1H3,(H,30,31);1H/t21-;/m1./s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi Curated by ChEMBL					Assay Description Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scin...				J Med Chem 58: 362-75 (2015) Article DOI: 10.1021/jm501326k BindingDB Entry DOI: 10.7270/Q2T1559D
					More data for this Ligand-Target Pair