Ki Summary BindingDB logo
myBDB logout
Reaction Details
Report a problem with these data
TargetFibronectin receptor beta/Integrin alpha-4
LigandBDBM50139082
Substrate/Competitorn/a
Meas. Tech.ChEMBL_88913
IC50 18±n/a nM
Citation Dyatkin, ABHoekstra, WJKinney, WAKontoyianni, MSantulli, RJKimball, ESFisher, MCCarolyn Fisher, MProuty, SMAbraham, WMde Garavilla, LAndrade-Gordon, PHlasta, DJHe, WHornby, PJDamiano, BPMaryanoff, BE Aza-bicyclic amino acid sulfonamides as alpha(4)beta(1)/alpha(4)beta(7) integrin antagonists. Bioorg Med Chem Lett14:591-6 (2004) [PubMed]  Article
More Info.:Get all data from this article,  Assay Method
 
Fibronectin receptor beta/Integrin alpha-4
Name:Fibronectin receptor beta/Integrin alpha-4
Synonyms: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:ITGA6-ITGB1 complex
Synonyms:CD_antigen=CD29 | Fibronectin receptor beta | Fibronectin receptor subunit beta | GPIIA | ITGB1 | Integrin Glycoprotein IIa | MSK12
Type:Enzyme
Mol. Mass.:88400.38
Organism:Homo sapiens (Human)
Description:P05556
Residue:798
Sequence:
MNLQPIFWIGLISSVCCVFAQTDENRCLKANAKSCGECIQAGPNCGWCTNSTFLQEGMPT
SARCDDLEALKKKGCPPDDIENPRGSKDIKKNKNVTNRSKGTAEKLKPEDITQIQPQQLV
LRLRSGEPQTFTLKFKRAEDYPIDLYYLMDLSYSMKDDLENVKSLGTDLMNEMRRITSDF
RIGFGSFVEKTVMPYISTTPAKLRNPCTSEQNCTSPFSYKNVLSLTNKGEVFNELVGKQR
ISGNLDSPEGGFDAIMQVAVCGSLIGWRNVTRLLVFSTDAGFHFAGDGKLGGIVLPNDGQ
CHLENNMYTMSHYYDYPSIAHLVQKLSENNIQTIFAVTEEFQPVYKELKNLIPKSAVGTL
SANSSNVIQLIIDAYNSLSSEVILENGKLSEGVTISYKSYCKNGVNGTGENGRKCSNISI
GDEVQFEISITSNKCPKKDSDSFKIRPLGFTEEVEVILQYICECECQSEGIPESPKCHEG
NGTFECGACRCNEGRVGRHCECSTDEVNSEDMDAYCRKENSSEICSNNGECVCGQCVCRK
RDNTNEIYSGKFCECDNFNCDRSNGLICGGNGVCKCRVCECNPNYTGSACDCSLDTSTCE
ASNGQICNGRGICECGVCKCTDPKFQGQTCEMCQTCLGVCAEHKECVQCRAFNKGEKKDT
CTQECSYFNITKVESRDKLPQPVQPDPVSHCKEKDVDDCWFYFTYSVNGNNEVMVHVVEN
PECPTGPDIIPIVAGVVAGIVLIGLALLLIWKLLMIIHDRREFAKFEKEKMNAKWDTGEN
PIYKSAVTTVVNPKYEGK
Blast this sequence in BindingDB or PDB
  Blast E-value cutoff:
Component 2
Name:Integrin alpha-4/beta-7
Synonyms:CD49 antigen-like family member D | CD_antigen=CD49d | Integrin alpha-4/beta-7 | Integrin alpha-IV | VLA-4 | VLA-4 subunit alpha | integrin alpha 4 precursor | integrin alpha-4 precursor
Type:Enzyme
Mol. Mass.:114897.35
Organism:Homo sapiens (Human)
Description:P13612
Residue:1032
Sequence:
MAWEARREPGPRRAAVRETVMLLLCLGVPTGRPYNVDTESALLYQGPHNTLFGYSVVLHS
HGANRWLLVGAPTANWLANASVINPGAIYRCRIGKNPGQTCEQLQLGSPNGEPCGKTCLE
ERDNQWLGVTLSRQPGENGSIVTCGHRWKNIFYIKNENKLPTGGCYGVPPDLRTELSKRI
APCYQDYVKKFGENFASCQAGISSFYTKDLIVMGAPGSSYWTGSLFVYNITTNKYKAFLD
KQNQVKFGSYLGYSVGAGHFRSQHTTEVVGGAPQHEQIGKAYIFSIDEKELNILHEMKGK
KLGSYFGASVCAVDLNADGFSDLLVGAPMQSTIREEGRVFVYINSGSGAVMNAMETNLVG
SDKYAARFGESIVNLGDIDNDGFEDVAIGAPQEDDLQGAIYIYNGRADGISSTFSQRIEG
LQISKSLSMFGQSISGQIDADNNGYVDVAVGAFRSDSAVLLRTRPVVIVDASLSHPESVN
RTKFDCVENGWPSVCIDLTLCFSYKGKEVPGYIVLFYNMSLDVNRKAESPPRFYFSSNGT
SDVITGSIQVSSREANCRTHQAFMRKDVRDILTPIQIEAAYHLGPHVISKRSTEEFPPLQ
PILQQKKEKDIMKKTINFARFCAHENCSADLQVSAKIGFLKPHENKTYLAVGSMKTLMLN
VSLFNAGDDAYETTLHVKLPVGLYFIKILELEEKQINCEVTDNSGVVQLDCSIGYIYVDH
LSRIDISFLLDVSSLSRAEEDLSITVHATCENEEEMDNLKHSRVTVAIPLKYEVKLTVHG
FVNPTSFVYGSNDENEPETCMVEKMNLTFHVINTGNSMAPNVSVEIMVPNSFSPQTDKLF
NILDVQTTTGECHFENYQRVCALEQQKSAMQTLKGIVRFLSKTDKRLLYCIKADPHCLNF
LCNFGKMESGKEASVHIQLEGRPSILEMDETSALKFEIRATGFPEPNPRVIELNKDENVA
HVLLEGLHHQRPKRYFTIVIISSSLLLGLIVLLLISYVMWKAGFFKRQYKSILQEENRRD
SWSYINSKSNDD
Blast this sequence in BindingDB or PDB
  Blast E-value cutoff:
BDBM50139082
NameBDBM50139082
Synonyms:(S)-3-{4-[(2,6-Dichloro-pyridine-4-carbonyl)-amino]-phenyl}-2-{[2-(2-trifluoromethyl-benzenesulfonyl)-2-aza-bicyclo[2.2.2]octane-3-carbonyl]-amino}-propionic acid | CHEMBL435846
TypeSmall organic molecule
Emp. Form.C30H27Cl2F3N4O6S
Mol. Mass.699.525
SMILESOC(=O)[C@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)NC(=O)C1C2CCC(CC2)N1S(=O)(=O)c1ccccc1C(F)(F)F |wU:3.23,TLB:33:32:28.27:30.31,THB:23:25:28.27:30.31,(8.38,-1.87,;7.03,-2.64,;7.03,-4.18,;5.7,-1.87,;5.7,-.33,;7.03,.44,;7.03,1.98,;8.36,2.75,;9.71,1.98,;11.04,2.75,;12.37,1.98,;12.37,.44,;13.7,2.75,;15.03,1.98,;16.36,2.75,;17.71,1.98,;16.36,4.29,;15.03,5.06,;15.01,6.62,;13.7,4.29,;9.71,.44,;8.38,-.33,;4.37,-2.64,;3.04,-1.87,;3.04,-.33,;1.71,-2.64,;.15,-1.71,;-1.56,-2.5,;-2.33,-3.71,;-.68,-2.83,;-.68,-1.45,;.15,-.64,;.91,-3.78,;1.22,-5.28,;2.69,-5.76,;-.32,-5.2,;.07,-6.31,;-1.39,-5.82,;-2.54,-6.86,;-2.23,-8.38,;-.75,-8.85,;.4,-7.82,;1.85,-8.29,;2.18,-9.81,;2.99,-7.26,;1.01,-9.59,)|
Structure
Search PDB for entries with ligand similarity:Similarity to this molecule at least:
n/a