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Target
Integrin alpha-4/beta-1
Ligand
BDBM50423681
Substrate
n/a
Meas. Tech.
ChEMBL_593183 (CHEMBL1044938)
IC50
1.9±n/a nM
Citation
 Muro, F; Iimura, S; Sugimoto, Y; Yoneda, Y; Chiba, J; Watanabe, T; Setoguchi, M; Iigou, Y; Matsumoto, K; Satoh, A; Takayama, G; Taira, T; Yokoyama, M; Takashi, T; Nakayama, A; Machinaga, N Discovery of trans-4-[1-[[2,5-Dichloro-4-(1-methyl-3-indolylcarboxamido)phenyl]acetyl]-(4S)-methoxy-(2S)-pyrrolidinylmethoxy]cyclohexanecarboxylic acid: an orally active, selective very late antigen-4 antagonist. J Med Chem 52:7974-92 (2009) [PubMed]  Article 
Target
Name:
Integrin alpha-4/beta-1
Synonyms:
Fibronectin receptor beta/Integrin alpha-4 | Integrin alpha-4/beta-1
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of EBI is 88912
Components:
This complex has 2 components.
Component 1
Name:
Integrin beta-1
Synonyms:
CD_antigen=CD29 | FNRB | Fibronectin receptor beta | Fibronectin receptor subunit beta | GPIIA | ITB1_HUMAN | ITGB1 | Integrin Glycoprotein IIa | MDF2 | MSK12
Type:
Enzyme
Mol. Mass.:
88400.38
Organism:
Homo sapiens (Human)
Description:
P05556
Residue:
798
Sequence:
MNLQPIFWIGLISSVCCVFAQTDENRCLKANAKSCGECIQAGPNCGWCTNSTFLQEGMPTSARCDDLEALKKKGCPPDDIENPRGSKDIKKNKNVTNRSKGTAEKLKPEDITQIQPQQLVLRLRSGEPQTFTLKFKRAEDYPIDLYYLMDLSYSMKDDLENVKSLGTDLMNEMRRITSDFRIGFGSFVEKTVMPYISTTPAKLRNPCTSEQNCTSPFSYKNVLSLTNKGEVFNELVGKQRISGNLDSPEGGFDAIMQVAVCGSLIGWRNVTRLLVFSTDAGFHFAGDGKLGGIVLPNDGQCHLENNMYTMSHYYDYPSIAHLVQKLSENNIQTIFAVTEEFQPVYKELKNLIPKSAVGTLSANSSNVIQLIIDAYNSLSSEVILENGKLSEGVTISYKSYCKNGVNGTGENGRKCSNISIGDEVQFEISITSNKCPKKDSDSFKIRPLGFTEEVEVILQYICECECQSEGIPESPKCHEGNGTFECGACRCNEGRVGRHCECSTDEVNSEDMDAYCRKENSSEICSNNGECVCGQCVCRKRDNTNEIYSGKFCECDNFNCDRSNGLICGGNGVCKCRVCECNPNYTGSACDCSLDTSTCEASNGQICNGRGICECGVCKCTDPKFQGQTCEMCQTCLGVCAEHKECVQCRAFNKGEKKDTCTQECSYFNITKVESRDKLPQPVQPDPVSHCKEKDVDDCWFYFTYSVNGNNEVMVHVVENPECPTGPDIIPIVAGVVAGIVLIGLALLLIWKLLMIIHDRREFAKFEKEKMNAKWDTGENPIYKSAVTTVVNPKYEGK
  
Component 2
Name:
Integrin alpha-4
Synonyms:
CD49 antigen-like family member D | CD49D | CD49d antigen | CD_antigen=CD49d | ITA4_HUMAN | ITGA4 | Integrin alpha-4 | Integrin alpha-4/beta-7 | Integrin alpha-IV | Integrin alpha4 | VLA-4 | VLA-4 subunit alpha | integrin alpha 4 precursor | integrin alpha-4 precursor
Type:
Membrane Protein
Mol. Mass.:
114897.35
Organism:
Homo sapiens (Human)
Description:
P13612
Residue:
1032
Sequence:
MAWEARREPGPRRAAVRETVMLLLCLGVPTGRPYNVDTESALLYQGPHNTLFGYSVVLHSHGANRWLLVGAPTANWLANASVINPGAIYRCRIGKNPGQTCEQLQLGSPNGEPCGKTCLEERDNQWLGVTLSRQPGENGSIVTCGHRWKNIFYIKNENKLPTGGCYGVPPDLRTELSKRIAPCYQDYVKKFGENFASCQAGISSFYTKDLIVMGAPGSSYWTGSLFVYNITTNKYKAFLDKQNQVKFGSYLGYSVGAGHFRSQHTTEVVGGAPQHEQIGKAYIFSIDEKELNILHEMKGKKLGSYFGASVCAVDLNADGFSDLLVGAPMQSTIREEGRVFVYINSGSGAVMNAMETNLVGSDKYAARFGESIVNLGDIDNDGFEDVAIGAPQEDDLQGAIYIYNGRADGISSTFSQRIEGLQISKSLSMFGQSISGQIDADNNGYVDVAVGAFRSDSAVLLRTRPVVIVDASLSHPESVNRTKFDCVENGWPSVCIDLTLCFSYKGKEVPGYIVLFYNMSLDVNRKAESPPRFYFSSNGTSDVITGSIQVSSREANCRTHQAFMRKDVRDILTPIQIEAAYHLGPHVISKRSTEEFPPLQPILQQKKEKDIMKKTINFARFCAHENCSADLQVSAKIGFLKPHENKTYLAVGSMKTLMLNVSLFNAGDDAYETTLHVKLPVGLYFIKILELEEKQINCEVTDNSGVVQLDCSIGYIYVDHLSRIDISFLLDVSSLSRAEEDLSITVHATCENEEEMDNLKHSRVTVAIPLKYEVKLTVHGFVNPTSFVYGSNDENEPETCMVEKMNLTFHVINTGNSMAPNVSVEIMVPNSFSPQTDKLFNILDVQTTTGECHFENYQRVCALEQQKSAMQTLKGIVRFLSKTDKRLLYCIKADPHCLNFLCNFGKMESGKEASVHIQLEGRPSILEMDETSALKFEIRATGFPEPNPRVIELNKDENVAHVLLEGLHHQRPKRYFTIVIISSSLLLGLIVLLLISYVMWKAGFFKRQYKSILQEENRRDSWSYINSKSNDD
  
Inhibitor
Name:
BDBM50423681
Synonyms:
CHEMBL583324
Type:
Small organic molecule
Emp. Form.:
C29H33ClFN3O5
Mol. Mass.:
558.041
SMILES:
OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(NC(=O)N2CCc3ccccc23)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(2.41,-22.26,;3.75,-21.51,;5.07,-22.29,;3.77,-19.96,;2.45,-19.17,;2.47,-17.64,;3.81,-16.89,;5.14,-17.66,;5.11,-19.21,;3.82,-15.35,;2.5,-14.57,;2.51,-13.03,;3.76,-12.13,;3.29,-10.67,;4.04,-9.33,;1.75,-10.66,;1.27,-12.13,;-.06,-12.9,;-.06,-14.44,;-1.4,-12.14,;-2.73,-12.91,;-4.06,-12.15,;-5.4,-12.92,;-5.39,-14.46,;-6.73,-15.24,;-8.06,-14.47,;-8.07,-12.93,;-9.39,-15.24,;-9.27,-16.78,;-10.69,-17.38,;-11.7,-16.21,;-13.23,-16.18,;-13.98,-14.84,;-13.18,-13.52,;-11.65,-13.55,;-10.9,-14.9,;-4.06,-15.23,;-4.06,-16.77,;-2.72,-14.46,)|
Structure:
Search PDB for entries with ligand similarity: