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Target
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1
Ligand
BDBM50438335
Substrate
n/a
Meas. Tech.
ChEMBL_973540 (CHEMBL2410824)
IC50
9.0±n/a nM
Citation
 Hornberger, KR; Chen, X; Crew, AP; Kleinberg, A; Ma, L; Mulvihill, MJ; Wang, J; Wilde, VL; Albertella, M; Bittner, M; Cooke, A; Kadhim, S; Kahler, J; Maresca, P; May, E; Meyn, P; Romashko, D; Tokar, B; Turton, R Discovery of 7-aminofuro[2,3-c]pyridine inhibitors of TAK1: optimization of kinase selectivity and pharmacokinetics. Bioorg Med Chem Lett 23:4511-6 (2013) [PubMed]  Article 
Target
Name:
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1
Synonyms:
Mitogen-activated protein kinase kinase kinase 7 interacting protein 1 | TAK1-TAB1 | TAK1/TAB1
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of EBI is 739577
Components:
This complex has 2 components.
Component 1
Name:
TGF-beta-activated kinase 1 and MAP3K7-binding protein 1
Synonyms:
MAP3K7IP1 | Mitogen-activated protein kinase kinase kinase 7-interacting protein 1 | TAB1 | TAB1_HUMAN | TAK1-binding protein 1 | TGF-beta-activated kinase 1-binding protein1
Type:
Enzyme
Mol. Mass.:
54633.89
Organism:
Homo sapiens (Human)
Description:
Q15750
Residue:
504
Sequence:
MAAQRRSLLQSEQQPSWTDDLPLCHLSGVGSASNRSYSADGKGTESHPPEDSWLKFRSENNCFLYGVFNGYDGNRVTNFVAQRLSAELLLGQLNAEHAEADVRRVLLQAFDVVERSFLESIDDALAEKASLQSQLPEGVPQHQLPPQYQKILERLKTLEREISGGAMAVVAVLLNNKLYVANVGTNRALLCKSTVDGLQVTQLNVDHTTENEDELFRLSQLGLDAGKIKQVGIICGQESTRRIGDYKVKYGYTDIDLLSAAKSKPIIAEPEIHGAQPLDGVTGFLVLMSEGLYKALEAAHGPGQANQEIAAMIDTEFAKQTSLDAVAQAVVDRVKRIHSDTFASGGERARFCPRHEDMTLLVRNFGYPLGEMSQPTPSPAPAAGGRVYPVSVPYSSAQSTSKTSVTLSLVMPSQGQMVNGAHSASTLDEATPTLTNQSPTLTLQSTNTHTQSSSSSSDGGLFRSRPAHSLPPGEDGRVEPYVDFAEFYRLWSVDHGEQSVVTAP
  
Component 2
Name:
Mitogen-activated protein kinase kinase kinase 7
Synonyms:
M3K7_HUMAN | MAP3K7 | Mitogen-activated protein kinase kinase kinase 7 | TAK1 | TAK1/TAB1 | TGF-beta-activated kinase 1 | Transforming growth factor-beta-activated kinase 1 (TAK1)
Type:
Protein
Mol. Mass.:
67199.89
Organism:
Homo sapiens (Human)
Description:
O43318
Residue:
606
Sequence:
MSTASAASSSSSSSAGEMIEAPSQVLNFEEIDYKEIEVEEVVGRGAFGVVCKAKWRAKDVAIKQIESESERKAFIVELRQLSRVNHPNIVKLYGACLNPVCLVMEYAEGGSLYNVLHGAEPLPYYTAAHAMSWCLQCSQGVAYLHSMQPKALIHRDLKPPNLLLVAGGTVLKICDFGTACDIQTHMTNNKGSAAWMAPEVFEGSNYSEKCDVFSWGIILWEVITRRKPFDEIGGPAFRIMWAVHNGTRPPLIKNLPKPIESLMTRCWSKDPSQRPSMEEIVKIMTHLMRYFPGADEPLQYPCQYSDEGQSNSATSTGSFMDIASTNTSNKSDTNMEQVPATNDTIKRLESKLLKNQAKQQSESGRLSLGASRGSSVESLPPTSEGKRMSADMSEIEARIAATTAYSKPKRGHRKTASFGNILDVPEIVISGNGQPRRRSIQDLTVTGTEPGQVSSRSSSPSVRMITTSGPTSEKPTRSHPWTPDDSTDTNGSDNSIPMAYLTLDHQLQPLAPCPNSKESMAVFEQHCKMAQEYMKVQTEIALLLQRKQELVAELDQDEKDQQNTSRLVQEHKKLLDENKSLSTYYQQCKKQLEVIRSQQQKRQGTS
  
Inhibitor
Name:
BDBM50438335
Synonyms:
CHEMBL2408610
Type:
Small organic molecule
Emp. Form.:
C22H20N6O2S
Mol. Mass.:
432.498
SMILES:
Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2cc(oc12)-c1cccc2nnsc12 |r,wU:13.14,wD:10.10,(9.91,-9.17,;11.37,-8.7,;12.51,-9.73,;13.97,-9.25,;14.29,-7.76,;15.76,-7.28,;16.23,-5.82,;17.77,-5.82,;18.25,-7.28,;17,-8.19,;19.71,-7.76,;20.03,-9.27,;21.48,-9.75,;22.63,-8.72,;24.1,-9.21,;22.32,-7.22,;20.85,-6.73,;13.16,-6.73,;13.16,-5.19,;11.69,-4.72,;10.79,-5.97,;11.69,-7.2,;11.22,-3.25,;12.26,-2.12,;11.8,-.65,;10.29,-.32,;9.25,-1.47,;7.71,-1.46,;7.23,-2.93,;8.48,-3.83,;9.72,-2.93,)|
Structure:
Search PDB for entries with ligand similarity: