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TargetIntegrin alpha-4/beta-1
LigandBDBM50139079
Substrate/Competitorn/a
Meas. Tech.ChEMBL_88913 (CHEMBL699815)
IC50 51±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]
More Info.:Get all data from this article,  Assay Method
 
Integrin alpha-4/beta-1
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:
MNLQPIFWIGLISSVCCVFAQTDENRCLKANAKSCGECIQAGPNCGWCTNSTFLQEGMPT
SARCDDLEALKKKGCPPDDIENPRGSKDIKKNKNVTNRSKGTAEKLKPEDITQIQPQQLV
LRLRSGEPQTFTLKFKRAEDYPIDLYYLMDLSYSMKDDLENVKSLGTDLMNEMRRITSDF
RIGFGSFVEKTVMPYISTTPAKLRNPCTSEQNCTSPFSYKNVLSLTNKGEVFNELVGKQR
ISGNLDSPEGGFDAIMQVAVCGSLIGWRNVTRLLVFSTDAGFHFAGDGKLGGIVLPNDGQ
CHLENNMYTMSHYYDYPSIAHLVQKLSENNIQTIFAVTEEFQPVYKELKNLIPKSAVGTL
SANSSNVIQLIIDAYNSLSSEVILENGKLSEGVTISYKSYCKNGVNGTGENGRKCSNISI
GDEVQFEISITSNKCPKKDSDSFKIRPLGFTEEVEVILQYICECECQSEGIPESPKCHEG
NGTFECGACRCNEGRVGRHCECSTDEVNSEDMDAYCRKENSSEICSNNGECVCGQCVCRK
RDNTNEIYSGKFCECDNFNCDRSNGLICGGNGVCKCRVCECNPNYTGSACDCSLDTSTCE
ASNGQICNGRGICECGVCKCTDPKFQGQTCEMCQTCLGVCAEHKECVQCRAFNKGEKKDT
CTQECSYFNITKVESRDKLPQPVQPDPVSHCKEKDVDDCWFYFTYSVNGNNEVMVHVVEN
PECPTGPDIIPIVAGVVAGIVLIGLALLLIWKLLMIIHDRREFAKFEKEKMNAKWDTGEN
PIYKSAVTTVVNPKYEGK
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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:
MAWEARREPGPRRAAVRETVMLLLCLGVPTGRPYNVDTESALLYQGPHNTLFGYSVVLHS
HGANRWLLVGAPTANWLANASVINPGAIYRCRIGKNPGQTCEQLQLGSPNGEPCGKTCLE
ERDNQWLGVTLSRQPGENGSIVTCGHRWKNIFYIKNENKLPTGGCYGVPPDLRTELSKRI
APCYQDYVKKFGENFASCQAGISSFYTKDLIVMGAPGSSYWTGSLFVYNITTNKYKAFLD
KQNQVKFGSYLGYSVGAGHFRSQHTTEVVGGAPQHEQIGKAYIFSIDEKELNILHEMKGK
KLGSYFGASVCAVDLNADGFSDLLVGAPMQSTIREEGRVFVYINSGSGAVMNAMETNLVG
SDKYAARFGESIVNLGDIDNDGFEDVAIGAPQEDDLQGAIYIYNGRADGISSTFSQRIEG
LQISKSLSMFGQSISGQIDADNNGYVDVAVGAFRSDSAVLLRTRPVVIVDASLSHPESVN
RTKFDCVENGWPSVCIDLTLCFSYKGKEVPGYIVLFYNMSLDVNRKAESPPRFYFSSNGT
SDVITGSIQVSSREANCRTHQAFMRKDVRDILTPIQIEAAYHLGPHVISKRSTEEFPPLQ
PILQQKKEKDIMKKTINFARFCAHENCSADLQVSAKIGFLKPHENKTYLAVGSMKTLMLN
VSLFNAGDDAYETTLHVKLPVGLYFIKILELEEKQINCEVTDNSGVVQLDCSIGYIYVDH
LSRIDISFLLDVSSLSRAEEDLSITVHATCENEEEMDNLKHSRVTVAIPLKYEVKLTVHG
FVNPTSFVYGSNDENEPETCMVEKMNLTFHVINTGNSMAPNVSVEIMVPNSFSPQTDKLF
NILDVQTTTGECHFENYQRVCALEQQKSAMQTLKGIVRFLSKTDKRLLYCIKADPHCLNF
LCNFGKMESGKEASVHIQLEGRPSILEMDETSALKFEIRATGFPEPNPRVIELNKDENVA
HVLLEGLHHQRPKRYFTIVIISSSLLLGLIVLLLISYVMWKAGFFKRQYKSILQEENRRD
SWSYINSKSNDD
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BDBM50139079
n/a
NameBDBM50139079
Synonyms:(S)-2-{[2-(Toluene-4-sulfonyl)-2-aza-bicyclo[2.2.2]octane-3-carbonyl]-amino}-3-[4-(2,4,6-trichloro-benzoylamino)-phenyl]-propionic acid | CHEMBL347480
TypeSmall organic molecule
Emp. Form.C31H30Cl3N3O6S
Mol. Mass.679.01
SMILESCc1ccc(cc1)S(=O)(=O)N1C2CCC(CC2)C1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cc(Cl)cc2Cl)cc1)C(O)=O |wU:21.23,TLB:18:17:12.13:16.15,THB:7:10:12.13:16.15,(-2.31,-11.5,;-1.22,-10.41,;-1.61,-8.91,;-.51,-7.83,;.97,-8.23,;1.36,-9.72,;.29,-10.81,;2.13,-7.2,;3.6,-7.67,;.59,-7.11,;1.81,-5.69,;.22,-4.74,;.22,-3.37,;1.05,-2.55,;1.06,-3.63,;-.65,-4.4,;-1.42,-5.62,;2.62,-4.56,;3.95,-3.79,;3.95,-2.24,;5.28,-4.56,;6.62,-3.79,;6.62,-2.24,;7.95,-1.47,;7.95,.06,;9.29,.84,;10.62,.07,;11.97,.84,;13.3,.07,;13.3,-1.47,;14.64,.86,;14.63,2.38,;13.28,3.15,;15.95,3.16,;17.3,2.38,;18.63,3.17,;17.3,.84,;15.97,.07,;15.96,-1.47,;10.62,-1.47,;9.29,-2.24,;7.95,-4.56,;9.29,-3.79,;7.95,-6.1,)|
Structure
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