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TargetFibronectin receptor beta/Integrin alpha-4
LigandBDBM50139094
Substrate/Competitorn/a
Meas. Tech.ChEMBL_88913
IC50 105±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
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  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
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  Blast E-value cutoff:
BDBM50139094
NameBDBM50139094
Synonyms:(S)-2-{[2-(2,6-Dichloro-benzenesulfonyl)-2-aza-bicyclo[2.2.2]octane-3-carbonyl]-amino}-3-{4-[(2,6-dichloro-pyridine-4-carbonyl)-amino]-phenyl}-propionic acid | CHEMBL154837
TypeSmall organic molecule
Emp. Form.C29H26Cl4N4O6S
Mol. Mass.700.417
SMILESOC(=O)[C@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)NC(=O)C1C2CCC(CC2)N1S(=O)(=O)c1c(Cl)cccc1Cl |wU:3.23,TLB:23:25:28.27:30.31,THB:33:32:28.27:30.31,(6.93,-3.93,;5.58,-4.7,;5.58,-6.24,;4.25,-3.93,;4.25,-2.39,;5.58,-1.62,;6.93,-2.39,;8.26,-1.62,;8.26,-.08,;9.6,.69,;10.93,-.08,;10.93,-1.62,;12.26,.69,;12.25,2.23,;13.58,3,;13.56,4.54,;14.92,2.23,;14.92,.69,;16.26,-.08,;13.59,-.08,;6.91,.69,;5.58,-.09,;2.92,-4.7,;1.59,-3.93,;1.59,-2.39,;.26,-4.7,;-1.3,-3.78,;-1.3,-2.69,;-2.12,-3.52,;-2.12,-4.88,;-3.77,-5.77,;-3,-4.56,;-.54,-5.84,;-.23,-7.33,;1.24,-7.82,;-1.77,-7.26,;-1.38,-8.38,;-2.84,-7.89,;-3.17,-6.38,;-3.99,-8.92,;-3.68,-10.44,;-2.19,-10.9,;-1.05,-9.88,;.42,-10.36,)|
Structure
Search PDB for entries with ligand similarity:Similarity to this molecule at least:
n/a