Reaction Details Report a problem with these data
Target
Mucosal addressin cell adhesion molecule 1/Integrin alpha-4/beta-7
Ligand
BDBM672849
Substrate
n/a
Meas. Tech.
BINDING INHIBITION ACTIVITY EVALUATION TEST
IC50
64.2±n/a nM
Citation
 ZHAN, W; WANG, Z; CHEN, F; YANG, F; WU, J; ZHU, F N-(BENZOYL)-PHENYLALANINE COMPOUND, PHARMACEUTICAL COMPOSITION CONTAINING SAME, AND USE THEREOF US Patent  US20240150287 Publication Date 5/9/2024 
Target
Name:
Mucosal addressin cell adhesion molecule 1/Integrin alpha-4/beta-7
Synonyms:
MadCAM-1/Integrin alpha-4 beta-7
Type:
Protein
Mol. Mass.:
n/a
Description:
n/a
Components:
This complex has 3 components.
Component 1
Name:
Mucosal addressin cell adhesion molecule 1
Synonyms:
Mucosal addressin cell adhesion molecule 1 | hMAdCAM-1 | MADCA_HUMAN | MADCAM1 | Mucosal addressin cell adhesion molecule-1
Type:
PROTEIN
Mol. Mass.:
40144.71
Organism:
Human
Description:
ChEMBL_100378
Residue:
382
Sequence:
MDFGLALLLAGLLGLLLGQSLQVKPLQVEPPEPVVAVALGASRQLTCRLACADRGASVQWRGLDTSLGAVQSDTGRSVLTVRNASLSAAGTRVCVGSCGGRTFQHTVQLLVYAFPDQLTVSPAALVPGDPEVACTAHKVTPVDPNALSFSLLVGGQELEGAQALGPEVQEEEEEPQGDEDVLFRVTERWRLPPLGTPVPPALYCQATMRLPGLELSHRQAIPVLHSPTSPEPPDTTSPESPDTTSPESPDTTSQEPPDTTSPEPPDKTSPEPAPQQGSTHTPRSPGSTRTRRPEISQAGPTQGEVIPTGSSKPAGDQLPAALWTSSAVLGLLLLALPTYHLWKRCRHLAEDDTHPPASLRLLPQVSAWAGLRGTGQVGISPS
  
Component 2
Name:
Integrin alpha-4
Synonyms:
ITA4_HUMAN | ITGA4 | CD49D | Integrin alpha4 | CD49d antigen | CD_antigen=CD49d | Integrin alpha-4/beta-7 | VLA-4 subunit alpha | integrin alpha 4 precursor | integrin alpha-4 precursor | Integrin alpha-IV | Integrin alpha-4 | VLA-4 | CD49 antigen-like family member D
Type:
Membrane Protein
Mol. Mass.:
114897.35
Organism:
Human
Description:
P13612
Residue:
1032
Sequence:
MAWEARREPGPRRAAVRETVMLLLCLGVPTGRPYNVDTESALLYQGPHNTLFGYSVVLHSHGANRWLLVGAPTANWLANASVINPGAIYRCRIGKNPGQTCEQLQLGSPNGEPCGKTCLEERDNQWLGVTLSRQPGENGSIVTCGHRWKNIFYIKNENKLPTGGCYGVPPDLRTELSKRIAPCYQDYVKKFGENFASCQAGISSFYTKDLIVMGAPGSSYWTGSLFVYNITTNKYKAFLDKQNQVKFGSYLGYSVGAGHFRSQHTTEVVGGAPQHEQIGKAYIFSIDEKELNILHEMKGKKLGSYFGASVCAVDLNADGFSDLLVGAPMQSTIREEGRVFVYINSGSGAVMNAMETNLVGSDKYAARFGESIVNLGDIDNDGFEDVAIGAPQEDDLQGAIYIYNGRADGISSTFSQRIEGLQISKSLSMFGQSISGQIDADNNGYVDVAVGAFRSDSAVLLRTRPVVIVDASLSHPESVNRTKFDCVENGWPSVCIDLTLCFSYKGKEVPGYIVLFYNMSLDVNRKAESPPRFYFSSNGTSDVITGSIQVSSREANCRTHQAFMRKDVRDILTPIQIEAAYHLGPHVISKRSTEEFPPLQPILQQKKEKDIMKKTINFARFCAHENCSADLQVSAKIGFLKPHENKTYLAVGSMKTLMLNVSLFNAGDDAYETTLHVKLPVGLYFIKILELEEKQINCEVTDNSGVVQLDCSIGYIYVDHLSRIDISFLLDVSSLSRAEEDLSITVHATCENEEEMDNLKHSRVTVAIPLKYEVKLTVHGFVNPTSFVYGSNDENEPETCMVEKMNLTFHVINTGNSMAPNVSVEIMVPNSFSPQTDKLFNILDVQTTTGECHFENYQRVCALEQQKSAMQTLKGIVRFLSKTDKRLLYCIKADPHCLNFLCNFGKMESGKEASVHIQLEGRPSILEMDETSALKFEIRATGFPEPNPRVIELNKDENVAHVLLEGLHHQRPKRYFTIVIISSSLLLGLIVLLLISYVMWKAGFFKRQYKSILQEENRRDSWSYINSKSNDD
  
Component 3
Name:
Integrin beta-7
Synonyms:
Integrin beta-7 precursor | Integrin beta7 | ITB7_HUMAN | ITGB7 | Integrin alpha-4/beta-7
Type:
Membrane Protein
Mol. Mass.:
86893.88
Organism:
Human
Description:
P26010
Residue:
798
Sequence:
MVALPMVLVLLLVLSRGESELDAKIPSTGDATEWRNPHLSMLGSCQPAPSCQKCILSHPSCAWCKQLNFTASGEAEARRCARREELLARGCPLEELEEPRGQQEVLQDQPLSQGARGEGATQLAPQRVRVTLRPGEPQQLQVRFLRAEGYPVDLYYLMDLSYSMKDDLERVRQLGHALLVRLQEVTHSVRIGFGSFVDKTVLPFVSTVPSKLRHPCPTRLERCQSPFSFHHVLSLTGDAQAFEREVGRQSVSGNLDSPEGGFDAILQAALCQEQIGWRNVSRLLVFTSDDTFHTAGDGKLGGIFMPSDGHCHLDSNGLYSRSTEFDYPSVGQVAQALSAANIQPIFAVTSAALPVYQELSKLIPKSAVGELSEDSSNVVQLIMDAYNSLSSTVTLEHSSLPPGVHISYESQCEGPEKREGKAEDRGQCNHVRINQTVTFWVSLQATHCLPEPHLLRLRALGFSEELIVELHTLCDCNCSDTQPQAPHCSDGQGHLQCGVCSCAPGRLGRLCECSVAELSSPDLESGCRAPNGTGPLCSGKGHCQCGRCSCSGQSSGHLCECDDASCERHEGILCGGFGRCQCGVCHCHANRTGRACECSGDMDSCISPEGGLCSGHGRCKCNRCQCLDGYYGALCDQCPGCKTPCERHRDCAECGAFRTGPLATNCSTACAHTNVTLALAPILDDGWCKERTLDNQLFFFLVEDDARGTVVLRVRPQEKGADHTQAIVLGCVGGIVAVGLGLVLAYRLSVEIYDRREYSRFEKEQQQLNWKQDSNPLYKSAITTTINPRFQEADSPTL
  
Inhibitor
Name:
BDBM672849
Synonyms:
US20240150287, Example 17 | (S)-3-(4-(7′-chloro-2′-oxospiro[cyclopropane-1,3′-indoline]-1′-yl)phenyl)-2-(2,4,6-trichlorobenzoylamino)methyl propionate
Type:
Small organic molecule
Emp. Form.:
TBD
Mol. Mass.:
TBD
SMILES:
TBD
Structure:
Search PDB for entries with ligand similarity: