Reaction Details Report a problem with these data
Target
Mitogen-activated protein kinase kinase kinase 11
Ligand
BDBM50441573
Substrate
n/a
Meas. Tech.
ChEMBL_986643 (CHEMBL2437703)
IC50
40±n/a nM
Citation
 Goodfellow, VS; Loweth, CJ; Ravula, SB; Wiemann, T; Nguyen, T; Xu, Y; Todd, DE; Sheppard, D; Pollack, S; Polesskaya, O; Marker, DF; Dewhurst, S; Gelbard, HA Discovery, synthesis, and characterization of an orally bioavailable, brain penetrant inhibitor of mixed lineage kinase 3. J Med Chem 56:8032-48 (2013) [PubMed]  Article 
Target
Name:
Mitogen-activated protein kinase kinase kinase 11
Synonyms:
M3K11_HUMAN | MAP3K11 | MLK3 | Mitogen-activated protein kinase kinase kinase 11 | Mixed Lineage Kinase 3 (MLK3) | PTK1 | SPRK
Type:
PROTEIN
Mol. Mass.:
92696.93
Organism:
Homo sapiens (Human)
Description:
ChEMBL_1460565
Residue:
847
Sequence:
MEPLKSLFLKSPLGSWNGSGSGGGGGGGGGRPEGSPKAAGYANPVWTALFDYEPSGQDELALRKGDRVEVLSRDAAISGDEGWWAGQVGGQVGIFPSNYVSRGGGPPPCEVASFQELRLEEVIGIGGFGKVYRGSWRGELVAVKAARQDPDEDISVTAESVRQEARLFAMLAHPNIIALKAVCLEEPNLCLVMEYAAGGPLSRALAGRRVPPHVLVNWAVQIARGMHYLHCEALVPVIHRDLKSNNILLLQPIESDDMEHKTLKITDFGLAREWHKTTQMSAAGTYAWMAPEVIKASTFSKGSDVWSFGVLLWELLTGEVPYRGIDCLAVAYGVAVNKLTLPIPSTCPEPFAQLMADCWAQDPHRRPDFASILQQLEALEAQVLREMPRDSFHSMQEGWKREIQGLFDELRAKEKELLSREEELTRAAREQRSQAEQLRRREHLLAQWELEVFERELTLLLQQVDRERPHVRRRRGTFKRSKLRARDGGERISMPLDFKHRITVQASPGLDRRRNVFEVGPGDSPTFPRFRAIQLEPAEPGQAWGRQSPRRLEDSSNGERRACWAWGPSSPKPGEAQNGRRRSRMDEATWYLDSDDSSPLGSPSTPPALNGNPPRPSLEPEEPKRPVPAERGSSSGTPKLIQRALLRGTALLASLGLGRDLQPPGGPGRERGESPTTPPTPTPAPCPTEPPPSPLICFSLKTPDSPPTPAPLLLDLGIPVGQRSAKSPRREEEPRGGTVSPPPGTSRSAPGTPGTPRSPPLGLISRPRPSPLRSRIDPWSFVSAGPRPSPLPSPQPAPRRAPWTLFPDSDPFWDSPPANPFQGGPQDCRAQTKDMGAQAPWVPEAGP
  
Inhibitor
Name:
BDBM50441573
Synonyms:
CHEMBL2436979 | US10485800, Example 40 | US9814704, Example 40
Type:
Small organic molecule
Emp. Form.:
C22H19N5O4
Mol. Mass.:
417.4174
SMILES:
COc1cc(cc(OC)c1OC)-c1cnc2[nH]c(=O)n(-c3ccc4[nH]ccc4c3)c2n1
Structure:
Search PDB for entries with ligand similarity: