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Target
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1
Ligand
BDBM50438316
Substrate
n/a
Meas. Tech.
ChEMBL_973540 (CHEMBL2410824)
IC50
110±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:
BDBM50438316
Synonyms:
CHEMBL2408613
Type:
Small organic molecule
Emp. Form.:
C27H23N7O2S
Mol. Mass.:
509.582
SMILES:
Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2c(c(oc12)-c1cccc2nnsc12)-c1cccnc1 |r,wU:13.14,wD:10.10,(-9.96,-23.67,;-8.48,-23.2,;-7.35,-24.23,;-5.89,-23.75,;-5.57,-22.25,;-4.09,-21.78,;-3.62,-20.31,;-2.08,-20.31,;-1.61,-21.78,;-2.85,-22.68,;-.15,-22.25,;.18,-23.77,;1.64,-24.25,;2.79,-23.22,;4.25,-23.7,;2.47,-21.71,;1,-21.23,;-6.71,-21.23,;-6.7,-19.69,;-8.16,-19.21,;-9.08,-20.46,;-8.17,-21.7,;-8.65,-17.74,;-7.6,-16.61,;-8.07,-15.14,;-9.56,-14.81,;-10.61,-15.96,;-12.15,-15.95,;-12.64,-17.42,;-11.39,-18.33,;-10.14,-17.42,;-5.47,-18.79,;-4.06,-19.42,;-2.82,-18.51,;-2.97,-16.98,;-4.38,-16.35,;-5.63,-17.26,)|
Structure:
Search PDB for entries with ligand similarity: