BDBM50438330 CHEMBL2408614

SMILES: Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2c(-c3cncs3)c(oc12)-c1cccc2nnsc12

InChI Key: InChIKey=QWDMOLLUOYFWOV-SHTZXODSSA-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 = 50438330   

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))	BDBM50438330 (CHEMBL2408614) Show SMILES Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2c(-c3cncs3)c(oc12)-c1cccc2nnsc12 |r,wU:13.14,wD:10.10,(9.62,-24.57,;11.08,-24.1,;12.22,-25.13,;13.69,-24.65,;14,-23.16,;15.47,-22.68,;15.95,-21.22,;17.49,-21.22,;17.96,-22.68,;16.72,-23.59,;19.43,-23.16,;19.74,-24.67,;21.2,-25.15,;22.35,-24.12,;23.81,-24.61,;22.03,-22.62,;20.56,-22.13,;12.87,-22.13,;12.87,-20.59,;14.12,-19.69,;14.12,-18.15,;15.58,-17.67,;16.49,-18.92,;15.58,-20.16,;11.4,-20.12,;10.5,-21.37,;11.41,-22.6,;10.94,-18.65,;11.98,-17.52,;11.51,-16.05,;10,-15.72,;8.96,-16.86,;7.42,-16.86,;6.95,-18.33,;8.19,-19.23,;9.44,-18.33,)| Show InChI InChI=1S/C25H21N7O2S2/c26-25-23-20(17(9-28-25)13-8-29-32(11-13)14-4-6-15(33)7-5-14)21(19-10-27-12-35-19)22(34-23)16-2-1-3-18-24(16)36-31-30-18/h1-3,8-12,14-15,33H,4-7H2,(H2,26,28)/t14-,15-	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70E+3	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 interacting protein 1 (Homo sapiens (Human))	BDBM50438330 (CHEMBL2408614) Show SMILES Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2c(-c3cncs3)c(oc12)-c1cccc2nnsc12 |r,wU:13.14,wD:10.10,(9.62,-24.57,;11.08,-24.1,;12.22,-25.13,;13.69,-24.65,;14,-23.16,;15.47,-22.68,;15.95,-21.22,;17.49,-21.22,;17.96,-22.68,;16.72,-23.59,;19.43,-23.16,;19.74,-24.67,;21.2,-25.15,;22.35,-24.12,;23.81,-24.61,;22.03,-22.62,;20.56,-22.13,;12.87,-22.13,;12.87,-20.59,;14.12,-19.69,;14.12,-18.15,;15.58,-17.67,;16.49,-18.92,;15.58,-20.16,;11.4,-20.12,;10.5,-21.37,;11.41,-22.6,;10.94,-18.65,;11.98,-17.52,;11.51,-16.05,;10,-15.72,;8.96,-16.86,;7.42,-16.86,;6.95,-18.33,;8.19,-19.23,;9.44,-18.33,)| Show InChI InChI=1S/C25H21N7O2S2/c26-25-23-20(17(9-28-25)13-8-29-32(11-13)14-4-6-15(33)7-5-14)21(19-10-27-12-35-19)22(34-23)16-2-1-3-18-24(16)36-31-30-18/h1-3,8-12,14-15,33H,4-7H2,(H2,26,28)/t14-,15-	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	31	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
Mitogen-activated protein kinase kinase kinase 7 (Homo sapiens (Human))	BDBM50438330 (CHEMBL2408614) Show SMILES Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2c(-c3cncs3)c(oc12)-c1cccc2nnsc12 |r,wU:13.14,wD:10.10,(9.62,-24.57,;11.08,-24.1,;12.22,-25.13,;13.69,-24.65,;14,-23.16,;15.47,-22.68,;15.95,-21.22,;17.49,-21.22,;17.96,-22.68,;16.72,-23.59,;19.43,-23.16,;19.74,-24.67,;21.2,-25.15,;22.35,-24.12,;23.81,-24.61,;22.03,-22.62,;20.56,-22.13,;12.87,-22.13,;12.87,-20.59,;14.12,-19.69,;14.12,-18.15,;15.58,-17.67,;16.49,-18.92,;15.58,-20.16,;11.4,-20.12,;10.5,-21.37,;11.41,-22.6,;10.94,-18.65,;11.98,-17.52,;11.51,-16.05,;10,-15.72,;8.96,-16.86,;7.42,-16.86,;6.95,-18.33,;8.19,-19.23,;9.44,-18.33,)| Show InChI InChI=1S/C25H21N7O2S2/c26-25-23-20(17(9-28-25)13-8-29-32(11-13)14-4-6-15(33)7-5-14)21(19-10-27-12-35-19)22(34-23)16-2-1-3-18-24(16)36-31-30-18/h1-3,8-12,14-15,33H,4-7H2,(H2,26,28)/t14-,15-	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	43	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