BDBM50438322 CHEMBL2408612

SMILES: Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2c(C#N)c(oc12)-c1cccc2nnsc12

InChI Key: InChIKey=RUNVBUSNWGRNAS-HDJSIYSDSA-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 = 50438322   

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 B (Homo sapiens (Human))	BDBM50438322 (CHEMBL2408612) Show SMILES Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2c(C#N)c(oc12)-c1cccc2nnsc12 |r,wU:13.14,wD:10.10,(47.34,-10.13,;48.81,-9.66,;49.94,-10.69,;51.41,-10.21,;51.72,-8.71,;53.19,-8.24,;53.67,-6.77,;55.21,-6.77,;55.68,-8.24,;54.44,-9.14,;57.15,-8.71,;57.46,-10.23,;58.92,-10.71,;60.07,-9.68,;61.53,-10.16,;59.75,-8.17,;58.28,-7.69,;50.59,-7.69,;50.59,-6.15,;51.83,-5.25,;53.07,-4.34,;49.13,-5.68,;48.22,-6.92,;49.13,-8.16,;48.66,-4.21,;49.7,-3.07,;49.23,-1.61,;47.72,-1.28,;46.69,-2.42,;45.15,-2.42,;44.67,-3.88,;45.91,-4.79,;47.16,-3.89,)| Show InChI InChI=1S/C23H19N7O2S/c24-8-16-19-17(12-9-27-30(11-12)13-4-6-14(31)7-5-13)10-26-23(25)21(19)32-20(16)15-2-1-3-18-22(15)33-29-28-18/h1-3,9-11,13-14,31H,4-7H2,(H2,25,26)/t13-,14-	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
OSI Pharmaceuticals LLC Curated by ChEMBL					Assay Description Inhibition of aurora B kinase in human HT-29 cells assessed as inhibition of histone H3 S10 phosphorylation				Bioorg Med Chem Lett 23: 4511-6 (2013) Article DOI: 10.1016/j.bmcl.2013.06.054 BindingDB Entry DOI: 10.7270/Q2FN17MJ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7 (Homo sapiens (Human))	BDBM50438322 (CHEMBL2408612) Show SMILES Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2c(C#N)c(oc12)-c1cccc2nnsc12 |r,wU:13.14,wD:10.10,(47.34,-10.13,;48.81,-9.66,;49.94,-10.69,;51.41,-10.21,;51.72,-8.71,;53.19,-8.24,;53.67,-6.77,;55.21,-6.77,;55.68,-8.24,;54.44,-9.14,;57.15,-8.71,;57.46,-10.23,;58.92,-10.71,;60.07,-9.68,;61.53,-10.16,;59.75,-8.17,;58.28,-7.69,;50.59,-7.69,;50.59,-6.15,;51.83,-5.25,;53.07,-4.34,;49.13,-5.68,;48.22,-6.92,;49.13,-8.16,;48.66,-4.21,;49.7,-3.07,;49.23,-1.61,;47.72,-1.28,;46.69,-2.42,;45.15,-2.42,;44.67,-3.88,;45.91,-4.79,;47.16,-3.89,)| Show InChI InChI=1S/C23H19N7O2S/c24-8-16-19-17(12-9-27-30(11-12)13-4-6-14(31)7-5-13)10-26-23(25)21(19)32-20(16)15-2-1-3-18-22(15)33-29-28-18/h1-3,9-11,13-14,31H,4-7H2,(H2,25,26)/t13-,14-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
OSI Pharmaceuticals LLC Curated by ChEMBL					Assay Description Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation				Bioorg Med Chem Lett 23: 4511-6 (2013) Article DOI: 10.1016/j.bmcl.2013.06.054 BindingDB Entry DOI: 10.7270/Q2FN17MJ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7 interacting protein 1 (Homo sapiens (Human))	BDBM50438322 (CHEMBL2408612) Show SMILES Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2c(C#N)c(oc12)-c1cccc2nnsc12 |r,wU:13.14,wD:10.10,(47.34,-10.13,;48.81,-9.66,;49.94,-10.69,;51.41,-10.21,;51.72,-8.71,;53.19,-8.24,;53.67,-6.77,;55.21,-6.77,;55.68,-8.24,;54.44,-9.14,;57.15,-8.71,;57.46,-10.23,;58.92,-10.71,;60.07,-9.68,;61.53,-10.16,;59.75,-8.17,;58.28,-7.69,;50.59,-7.69,;50.59,-6.15,;51.83,-5.25,;53.07,-4.34,;49.13,-5.68,;48.22,-6.92,;49.13,-8.16,;48.66,-4.21,;49.7,-3.07,;49.23,-1.61,;47.72,-1.28,;46.69,-2.42,;45.15,-2.42,;44.67,-3.88,;45.91,-4.79,;47.16,-3.89,)| Show InChI InChI=1S/C23H19N7O2S/c24-8-16-19-17(12-9-27-30(11-12)13-4-6-14(31)7-5-13)10-26-23(25)21(19)32-20(16)15-2-1-3-18-22(15)33-29-28-18/h1-3,9-11,13-14,31H,4-7H2,(H2,25,26)/t13-,14-	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
OSI Pharmaceuticals LLC Curated by ChEMBL					Assay Description Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP				Bioorg Med Chem Lett 23: 4511-6 (2013) Article DOI: 10.1016/j.bmcl.2013.06.054 BindingDB Entry DOI: 10.7270/Q2FN17MJ
					More data for this Ligand-Target Pair