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Target
Integrin alpha-4/beta-7
Ligand
BDBM50380113
Substrate
n/a
Meas. Tech.
ChEMBL_811525 (CHEMBL2013879)
IC50
50000±n/a nM
Citation
 Papst, S; Noisier, A; Brimble, MA; Yang, Y; Krissansen, GW Tyrosine modified analogues of thea4ß7 integrin inhibitor biotin-R8ERY prepared via Click Chemistry: synthesis and biological evaluation. Bioorg Med Chem 20:2638-44 (2012) [PubMed]  Article 
Target
Name:
Integrin alpha-4/beta-7
Synonyms:
n/a
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of EBI is 811525
Components:
This complex has 2 components.
Component 1
Name:
Integrin alpha-4
Synonyms:
CD49 antigen-like family member D | CD_antigen=CD49d | ITA4_MOUSE | Integrin alpha-IV | Itga4 | LPAM subunit alpha | Lymphocyte Peyer patch adhesion molecules subunit alpha | VLA-4 subunit alpha
Type:
PROTEIN
Mol. Mass.:
115697.96
Organism:
Mus musculus
Description:
EBI_104497
Residue:
1039
Sequence:
MFSTKSAWLRNGGADQGPRGIALREAVMLLLYFGVPTGPSYNLDPENALLYQGPSGTLFGYSVVLHSHGSKRWLIVGAPTASWLSNASVVNPGAIYRCGIRKNPNQTCEQLQSGSPSGEPCGKTCLEERDNQWLGVTLSRQPGENGSIVTCGHRWKNIFYMKSDNKLPTGICYVMPSDLRTELSKRMAPCYKDYTRKFGENFASCQAGISSFYTQDLIVMGAPGSSYWTGTVFVYNITTNQYKAFVDRQNQVKFGSYLGYSVGAGHFRSPHTTEVVGGAPQHEQIGKAYIFSIDENELNIVYEMKGKKLGSYFGASVCAVDLNADGFSDLLVGAPMQSTIREEGRVFVYINSGMGAVMVEMERVLVGSDKYAARFGESIANLGDIDNDGFEDIAIGAPQEDDLRGAVYIYNGRVDGISSTYSQRIEGQQISKSLRMFGQSISGQIDADNNGYVDVAVGAFQSDSAVLLRTRPVVIVEASLSHPESVNRTKFDCTENGLPSVCMHLTLCFSYKGKEVPGYIVLFYNVSLDVHRKAESPSRFYFFSNGTSDVITGSIRVSSSGEKCRTHQAFMRKDVRDILTPIHVEATYHLGHHVITKRNTEEFPPLQPILQQKKEKDVIRKMINFARFCAYENCSADLQVSAKVGFLKPYENKTYLAVGSMKTIMLNVSLFNAGDDAYETTLNVQLPTGLYFIKILDLEEKQINCEVTESSGIVKLACSLGYIYVDRLSRIDISFLLDVSSLSRAHEDLSISVHASCENEGELDQVRDNRVTLTIPLRYEVMLTVHGLVNPTSFVYGSSEENEPETCMAEKLNLTFHVINTGISMAPNVSVKIMVPNSFLPQDDKLFNVLDVQTTTGQCHFKHYGRECTFAQQKGIAGTLTDIVKFLSKTDKRLLYCMKADQHCLDFLCNFGKMESGKEASVHIQLEGRPSILEMDETSSLKFEIKATAFPEPHPKVIELNKDENVAHVFLEGLHHQRPKRHFTIIIITISLLLGLIVLLLISCVMWKAGFFKRQYKSILQEENRRDSWSYVNSKSNDD
  
Component 2
Name:
Integrin beta-7
Synonyms:
ITB7_MOUSE | Integrin beta-P | Itgb7 | M290 IEL antigen
Type:
PROTEIN
Mol. Mass.:
87394.96
Organism:
Mus musculus
Description:
EBI_104498
Residue:
806
Sequence:
MVDSSTVLIFLLVLGGGQSELDTKITSSGEAAEWEDPDLSLQGSCQPVPSCQKCILSHPSCAWCKQLNFTASGEAEARRCARREELLARGCPAQELEEPRGRQEVLQDKPLSQGDRGEGATQLAPQRIRVTLRPGEPQKFRVRFLRAAGYPVDLYYLMDLSYSMKDDLERVRQLGHALLVRLQEVTHSVRIGFGSFVDKTVLPFVSTVPSKLHHPCPSRLERCQPPFSFHHVLSLTGDAQAFEREVGRQNVSGNLDSPEGGFDAILQAALCQEQIGWRNVSRLLVFTSDDTFHTAGDGKLGGIFMPSDGRCHLDSNGVYTNSAEFDYPSVGQVAQALTAANIQPIFAVTGATLPVYQELRQLIPKSAVGELSEDSSNVVQLIMDAYDSLSSTVTLEHSPLPPGVSISFESHCKGPEKTEGEAGDRGQCNDVRVNQTVDFWVTLQATHCLPEAHVLRLWALGFSEELTVELHTVCDCNCGDAQPHAPYCSDGQGDLQCGICSCAPGRLGQLCECSEADLSSPDLESGCRAPNGTGPLCSGKGRCQCGRCSCSGQSSGRLCECDDASCERHEGILCGGFGHCQCGVCHCHANHTGRACECSKSVDSCVSPEGGLCSGHGYCKCNRCQCLDGYYGALCDQCLGCKSPCEQYRDCAECGAFGTGPLAANCSVVCADVNVTLTLAPNLDDGWCKERTIDNQLFFFLVEHAASGIVLRVRPQEKGVDHTRAIILGCTGGIVAVGLGLVLAYRLSVEIYDRREYRRFEKEQQQLNWKQDNNPLYKSAITTTVNPRFQGTNGRSPSLSLTREAD
  
Inhibitor
Name:
BDBM50380113
Synonyms:
CHEMBL2013109
Type:
Small organic molecule
Emp. Form.:
C95H161N43O26S
Mol. Mass.:
2353.632
SMILES:
[#6]-[#6](=O)-[#8]-[#6]-[#6@@H]-1-[#8]-[#6](-[#8]-[#6](-[#6])=O)-[#6@H](-[#6@H](-[#8]-[#6](-[#6])=O)-[#6@@H]-1-[#8]-[#6](-[#6])=O)-n1cc(-[#6]-[#8]-c2ccc(-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6@@H]-3-[#16]-[#6]-[#6@@H]-4-[#7]-[#6](=O)-[#7]-[#6@H]-3-4)-[#6](-[#8])=O)cc2)nn1 |r|
Structure:
Search PDB for entries with ligand similarity: