Reaction Details Report a problem with these data
Target
Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1
Ligand
BDBM50574560
Substrate
n/a
Meas. Tech.
ChEMBL_2122635 (CHEMBL4831868)
IC50
580±n/a nM
Citation
 Wang, L; Zhang, Q; Wang, Z; Zhu, W; Tan, N Design, synthesis, docking, molecular dynamics and bioevaluation studies on novel N-methylpicolinamide and thienopyrimidine derivatives with inhibiting NF-?B and TAK1 activities: Cheminformatics tools RDKit applied in drug design. Eur J Med Chem 223:0 (2021) [PubMed]  Article 
Target
Name:
Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1
Synonyms:
n/a
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of ChEMBL is 2212458
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:
Nuclear receptor subfamily 2 group C member 2
Synonyms:
NR2C2 | NR2C2_HUMAN | Nuclear receptor subfamily 2 group C member 2 | Nuclear receptor subfamily 2 group C member 2 (TAK1) | TAK1 | TR4
Type:
PROTEIN
Mol. Mass.:
65411.75
Organism:
Homo sapiens (Human)
Description:
ChEMBL_1476357
Residue:
596
Sequence:
MTSPSPRIQIISTDSAVASPQRIQIVTDQQTGQKIQIVTAVDASGSPKQQFILTSPDGAGTGKVILASPETSSAKQLIFTTSDNLVPGRIQIVTDSASVERLLGKTDVQRPQVVEYCVVCGDKASGRHYGAVSCEGCKGFFKRSVRKNLTYSCRSNQDCIINKHHRNRCQFCRLKKCLEMGMKMESVQSERKPFDVQREKPSNCAASTEKIYIRKDLRSPLIATPTFVADKDGARQTGLLDPGMLVNIQQPLIREDGTVLLATDSKAETSQGALGTLANVVTSLANLSESLNNGDTSEIQPEDQSASEITRAFDTLAKALNTTDSSSSPSLADGIDTSGGGSIHVISRDQSTPIIEVEGPLLSDTHVTFKLTMPSPMPEYLNVHYICESASRLLFLSMHWARSIPAFQALGQDCNTSLVRACWNELFTLGLAQCAQVMSLSTILAAIVNHLQNSIQEDKLSGDRIKQVMEHIWKLQEFCNSMAKLDIDGYEYAYLKAIVLFSPDHPGLTSTSQIEKFQEKAQMELQDYVQKTYSEDTYRLARILVRLPALRLMSSNITEELFFTGLIGNVSIDSIIPYILKMETAEYNGQITGASL
  
Inhibitor
Name:
BDBM50574560
Synonyms:
CHEMBL4848326
Type:
Small organic molecule
Emp. Form.:
C22H24N6O2
Mol. Mass.:
404.465
SMILES:
CNC(=O)c1cc(Oc2ccc(Nc3nccc(n3)N3CCCCC3)cc2)ccn1
Structure:
Search PDB for entries with ligand similarity: