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Target
Integrin alpha-4/beta-1
Ligand
BDBM50139080
Substrate
n/a
Meas. Tech.
ChEMBL_88913 (CHEMBL699815)
IC50
1600±n/a nM
Citation
 Dyatkin, AB; Hoekstra, WJ; Kinney, WA; Kontoyianni, M; Santulli, RJ; Kimball, ES; Fisher, MC; Carolyn Fisher, M; Prouty, SM; Abraham, WM; de Garavilla, L; Andrade-Gordon, P; Hlasta, DJ; He, W; Hornby, PJ; Damiano, BP; Maryanoff, BE Aza-bicyclic amino acid sulfonamides as alpha(4)beta(1)/alpha(4)beta(7) integrin antagonists. Bioorg Med Chem Lett 14:591-6 (2004) [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:
BDBM50139080
Synonyms:
(S)-3-{4-[3-(2,6-Dichloro-phenyl)-ureido]-phenyl}-2-{[2-(toluene-4-sulfonyl)-2-aza-bicyclo[2.2.2]octane-3-carbonyl]-amino}-propionic acid | CHEMBL347669
Type:
Small organic molecule
Emp. Form.:
C31H32Cl2N4O6S
Mol. Mass.:
659.58
SMILES:
Cc1ccc(cc1)S(=O)(=O)N1C2CCC(CC2)C1C(=O)N[C@@H](Cc1ccc(NC(=O)Nc2c(Cl)cccc2Cl)cc1)C(O)=O |wU:21.23,TLB:18:17:12.13:16.15,THB:7:10:12.13:16.15,(-3.11,-9.32,;-2.03,-8.23,;-.51,-8.63,;.57,-7.55,;.17,-6.06,;-1.32,-5.66,;-2.42,-6.74,;1.33,-5.02,;-.21,-4.94,;2.79,-5.5,;1.01,-3.51,;-.58,-2.57,;-.58,-1.2,;.24,-.37,;.26,-1.46,;-1.45,-2.23,;-2.22,-3.44,;1.81,-2.38,;3.14,-1.61,;3.14,-.05,;4.47,-2.38,;5.82,-1.61,;5.82,-.05,;7.15,.7,;8.49,-.05,;9.82,.7,;9.82,2.24,;11.16,3.01,;12.49,2.24,;12.49,.7,;13.84,3.03,;15.17,2.26,;16.5,3.03,;16.48,4.57,;17.83,2.27,;17.84,.72,;16.51,-.05,;15.17,.72,;13.84,-.05,;8.48,3.01,;7.15,2.24,;7.15,-2.38,;8.49,-1.61,;7.15,-3.93,)|
Structure:
Search PDB for entries with ligand similarity: