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Target
Integrin alpha-4/beta-1
Ligand
BDBM50338175
Substrate
n/a
Meas. Tech.
ChEMBL_727812 (CHEMBL1686295)
IC50
27±n/a nM
Citation
 Semko, CM; Chen, L; Dressen, DB; Dreyer, ML; Dunn, W; Farouz, FS; Freedman, SB; Holsztynska, EJ; Jefferies, M; Konradi, AW; Liao, A; Lugar, J; Mutter, L; Pleiss, MA; Quinn, KP; Thompson, T; Thorsett, ED; Vandevert, C; Xu, YZ; Yednock, TA Discovery of a potent, orally bioavailable pyrimidine VLA-4 antagonist effective in a sheep asthma model. Bioorg Med Chem Lett 21:1741-3 (2011) [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:
BDBM50338175
Synonyms:
(S)-2-(5-(2,6-difluorophenyl)pyrimidin-4-ylamino)-3-(4-(dimethylcarbamoyloxy)phenyl)propanoic acid | CHEMBL1684962
Type:
Small organic molecule
Emp. Form.:
C22H20F2N4O4
Mol. Mass.:
442.4154
SMILES:
CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2c(F)cccc2F)C(O)=O)cc1 |r,wU:11.11,(56.65,-6.2,;55.32,-5.44,;55.31,-3.9,;53.98,-6.21,;53.99,-7.75,;52.65,-5.44,;51.32,-6.22,;51.32,-7.76,;49.99,-8.53,;48.66,-7.76,;47.32,-8.53,;47.33,-10.07,;45.99,-10.84,;44.66,-10.08,;44.65,-8.53,;43.32,-7.76,;41.99,-8.53,;41.99,-10.08,;43.32,-10.85,;43.32,-12.39,;41.99,-13.16,;40.66,-12.39,;41.99,-14.7,;43.33,-15.47,;44.66,-14.69,;44.66,-13.15,;45.99,-12.38,;48.66,-10.84,;49.99,-10.07,;48.66,-12.38,;48.65,-6.22,;49.97,-5.45,)|
Structure:
Search PDB for entries with ligand similarity: