Ki Summary BindingDB logo
myBDB logout
Reaction Details
Report a problem with these data
TargetIntegrin alpha4beta1 (VLA-4)
LigandBDBM16851
Substrate/CompetitorVCAM-1
Meas. Tech.Ramos Cell Adhesion Assay (alpha4beta1 Mediated Adhesion/VCAM-1)
Temperature277.15±n/a K
IC50 20±n/a nM
Commentsextracted
Citation Dyatkin, ABGong, YMiskowski, TAKimball, ESProuty, SMFisher, MCSantulli, RJSchneider, CRWallace, NHHornby, PJDiamond, CKinney, WAMaryanoff, BEDamiano, BPHe, W Aza-bicyclic amino acid carboxamides as alpha4beta1/alpha4beta7 integrin receptor antagonists. Bioorg Med Chem13:6693-702 (2005) [PubMed]  Article
More Info.:Get all data from this article,   Solution Info,  Assay Method
 
Integrin alpha4beta1 (VLA-4)
Name:Integrin alpha4beta1 (VLA-4)
Synonyms:CD49d/CD29 | Very Late Antigen-4
Type:Protein Complex
Mol. Mass.:n/a
Description:The assay uses transfected Ramos cells expressing alpha4beta1 integrin.
Components:This complex has 2 components.
Component 1
Name:Integrin alpha4
Synonyms:CD49d antigen | Integrin alpha-IV | VLA-4
Type:Membrane Protein
Mol. Mass.:115328.78
Organism:Homo sapiens (Human)
Description:n/a
Residue:1038
Sequence:
MFPTESAWLGKRGANPGPEAAVRETVMLLLCLGVPTGRPYNVDTESALLYQGPHNTLFGY
SVVLHSHGANRWLLVGAPTANWLANASVINPGAIYRCRIGKNPGQTCEQLQLGSPNGEPC
GKTCLEERDNQWLGVTLSRQPGENGSIVTCGHRWKNIFYIKNENKLPTGGCYGVPPDLRT
ELSKRIAPCYQDYVKKFGENFASCQAGISSFYTKDLIVMGAPGSSYWTGSLFVYNITTNK
YKAFLDKQNQVKFGSYLGYSVGAGHFRSQHTTEVVGGAPQHEQIGKAYIFSIDEKELNIL
HEMKGKKLGSYFGASVCAVDLNADGFSDLLVGAPMQSTIREEGRVFVYINSGSGAVMNAM
ETNLVGSDKYAARFGESIVNLGDIDNDGFEDVAIGAPQEDDLQGAIYIYNGRADGISSTF
SQRIEGLQISKSLSMFGQSISGQIDADNNGYVDVAVGAFRSDSAVLLRTRPVVIVDASLS
HPESVNRTKFDCVENGWPSVCIDLTLCFSYKGKEVPGYIVLFYNMSLDVNRKAESPPRFY
FSSNGTSDVITGSIQVSSREANCRTHQAFMRKDVRDILTPIQIEAAYHLGPHVISKRSTE
EFPPLQPILQQKKEKDIMKKTINFARFCAHENCSADLQVSAKIGFLKPHENKTYLAVGSM
KTLMLNVSLFNAGDDAYETTLHVKLPVGLYFIKILELEEKQINCEVTDNSGVVQLDCSIG
YIYVDHLSRIDISFLLDVSSLSRAEEDLSITVHATCENEEEMDNLKHSRVTVAIPLKYEV
KLTVHGFVNPTSFVYGSNDENEPETCMVEKMNLTFHVINTGNSMAPNVSVEIMVPNSFSP
QTDKLFNILDVQTTTGECHFENYQRVCALEQQKSAMQTLKGIVRFLSKTDKRLLYCIKAD
PHCLNFLCNFGKMESGKEASVHIQLEGRPSILEMDETSALKFEIRATGFPEPNPRVIELN
KDENVAHVLLEGLHHQRPKRYFTIVIISSSLLLGLIVLLLISYVMWKAGFFKRQYKSILQ
EENRRDSWSYINSKSNDD
Blast this sequence in BindingDB or PDB
  Blast E-value cutoff:
Component 2
Name:Integrin beta1
Synonyms:CD29 antigen | Fibronectin receptor subunit beta | Integrin VLA-4 subunit beta
Type:Membrane Protein
Mol. Mass.:88450.95
Organism:Homo sapiens (Human)
Description:n/a
Residue:798
Sequence:
MNLQPIFWIGLISSVCCVFAQTDENRCLKANAKSCGECIQAGPNCGWCTNSTFLQEGMPT
SARCDDLEALKKKGCPPDDIENPRGSKDIKKNKNVTNRSKGTAEKLKPEDIHQIQPQQLV
LRLRSGEPQTFTLKFKRAEDYPIDLYYLMDLSYSMKDDLENVKSLGTDLMNEMRRITSDF
RIGFGSFVEKTVMPYISTTPAKLRNPCTSEQNCTTPFSYKNVLSLTNKGEVFNELVGKQR
ISGNLDSPEGGFDAIMQVAVCGSLIGWRNVTRLLVFSTDAGFHFAGDGKLGGIVLPNDGQ
CHLENNMYTMSHYYDYPSIAHLVQKLSENNIQTIFAVTEEFQPVYKELKNLIPKSAVGTL
SANSSNVIQLIIDAYNSLSSEVILENGKLSEGVTISYKSYCKNGVNGTGENGRKCSNISI
GDEVQFEISITSNKCPKKDSDSFKIRPLGFTEEVEVILQYICECECQSEGIPESPKCHEG
NGTFECGACRCNEGRVGRHCECSTDEVNSEDMDAYCRKENSSEICSNNGECVCGQCVCRK
RDNTNEIYSGKFCECDNFNCDRSNGLICGGNGVCKCRVCECNPNYTGSACDCSLDTSTCE
ASNGQICNGRGICECGVCKCTDPKFQGQTCEMCQTCLGVCAEHKECVQCRAFNKGEKKDT
CTQECSYFNITKVESRDKLPQPVQPDPVSHCKEKDVDDCWFYFTYSVNGNNEVMVHVVEN
PECPTGPDIIPIVAGVVAGIVLIGLALLLIWKLLMIIHDRREFAKFEKEKMNAKWDTGEN
PIYKSAVTTVVNPKYEGK
Blast this sequence in BindingDB or PDB
  Blast E-value cutoff:
BDBM16851
NameBDBM16851
Synonyms:(2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-2-{[(3S)-2-[2-(pyridin-3-yl)acetyl]-2-azabicyclo[2.2.2]octan-3-yl]formamido}propanoic acid | azabicyclo[2.2.2]octane derivative, 36
TypeSmall organic molecule
Emp. Form.C30H29Cl2N5O5
Mol. Mass.610.488
SMILESOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)Cc1cccnc1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;9.91,-14.27,;9.91,-15.81,;11.25,-16.58,;12.58,-15.81,;12.58,-14.27,)|
Structure
Search PDB for entries with ligand similarity:Similarity to this molecule at least:
VCAM-1
Name:Vascular cell adhesion protein 1
Synonyms:CD106 antigen | INCAM-100 | Vascular cell adhesion protein 1 | Vascular cell adhesion protein 1 (VCAM-1) | Vascular cell adhesion protein 1 precursor
Type:Other Protein Type
Mol. Mass.:81259.16
Organism:Homo sapiens (Human)
Description:P19320
Residue:739
Sequence:
MPGKMVVILGASNILWIMFAASQAFKIETTPESRYLAQIGDSVSLTCSTTGCESPFFSWR
TQIDSPLNGKVTNEGTTSTLTMNPVSFGNEHSYLCTATCESRKLEKGIQVEIYSFPKDPE
IHLSGPLEAGKPITVKCSVADVYPFDRLEIDLLKGDHLMKSQEFLEDADRKSLETKSLEV
TFTPVIEDIGKVLVCRAKLHIDEMDSVPTVRQAVKELQVYISPKNTVISVNPSTKLQEGG
SVTMTCSSEGLPAPEIFWSKKLDNGNLQHLSGNATLTLIAMRMEDSGIYVCEGVNLIGKN
RKEVELIVQEKPFTVEISPGPRIAAQIGDSVMLTCSVMGCESPSFSWRTQIDSPLSGKVR
SEGTNSTLTLSPVSFENEHSYLCTVTCGHKKLEKGIQVELYSFPRDPEIEMSGGLVNGSS
VTVSCKVPSVYPLDRLEIELLKGETILENIEFLEDTDMKSLENKSLEMTFIPTIEDTGKA
LVCQAKLHIDDMEFEPKQRQSTQTLYVNVAPRDTTVLVSPSSILEEGSSVNMTCLSQGFP
APKILWSRQLPNGELQPLSENATLTLISTKMEDSGVYLCEGINQAGRSRKEVELIIQVTP
KDIKLTAFPSESVKEGDTVIISCTCGNVPETWIILKKKAETGDTVLKSIDGAYTIRKAQL
KDAGVYECESKNKVGSQLRSLTLDVQGRENNKDYFSPELLVLYFASSLIIPAIGMIIYFA
RKANMKGSYSLVEAQKSKV
Blast this sequence in BindingDB or PDB
  Blast E-value cutoff: