Target
Integrin alpha-4/beta-1 [T112H]
Ligand
BDBM16843
Substrate
VCAM-1
Meas. Tech.
Ramos Cell Adhesion Assay (alpha4beta1 Mediated Adhesion/VCAM-1)
pH
7.4±n/a
Temperature
295.15±n/a K
IC50
1±0.5 nM
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 Chem 13:6693-702 (2005) [PubMed]  Article 
Target
Name:
Integrin alpha-4/beta-1 [T112H]
Synonyms:
CD49d/CD29 | Integrin alpha4beta1 (VLA-4) | 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 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
  
Component 2
Name:
Integrin beta-1 [T112H]
Synonyms:
CD29 antigen | FNRB | Fibronectin receptor subunit beta | ITB1_HUMAN | ITGB1 | Integrin VLA-4 subunit beta | Integrin beta1 | MDF2 | MSK12
Type:
Membrane Protein
Mol. Mass.:
88450.95
Organism:
Homo sapiens (Human)
Description:
P05556[T112H]
Residue:
798
Sequence:
MNLQPIFWIGLISSVCCVFAQTDENRCLKANAKSCGECIQAGPNCGWCTNSTFLQEGMPTSARCDDLEALKKKGCPPDDIENPRGSKDIKKNKNVTNRSKGTAEKLKPEDIHQIQPQQLVLRLRSGEPQTFTLKFKRAEDYPIDLYYLMDLSYSMKDDLENVKSLGTDLMNEMRRITSDFRIGFGSFVEKTVMPYISTTPAKLRNPCTSEQNCTTPFSYKNVLSLTNKGEVFNELVGKQRISGNLDSPEGGFDAIMQVAVCGSLIGWRNVTRLLVFSTDAGFHFAGDGKLGGIVLPNDGQCHLENNMYTMSHYYDYPSIAHLVQKLSENNIQTIFAVTEEFQPVYKELKNLIPKSAVGTLSANSSNVIQLIIDAYNSLSSEVILENGKLSEGVTISYKSYCKNGVNGTGENGRKCSNISIGDEVQFEISITSNKCPKKDSDSFKIRPLGFTEEVEVILQYICECECQSEGIPESPKCHEGNGTFECGACRCNEGRVGRHCECSTDEVNSEDMDAYCRKENSSEICSNNGECVCGQCVCRKRDNTNEIYSGKFCECDNFNCDRSNGLICGGNGVCKCRVCECNPNYTGSACDCSLDTSTCEASNGQICNGRGICECGVCKCTDPKFQGQTCEMCQTCLGVCAEHKECVQCRAFNKGEKKDTCTQECSYFNITKVESRDKLPQPVQPDPVSHCKEKDVDDCWFYFTYSVNGNNEVMVHVVENPECPTGPDIIPIVAGVVAGIVLIGLALLLIWKLLMIIHDRREFAKFEKEKMNAKWDTGENPIYKSAVTTVVNPKYEGK
  
Inhibitor
Name:
BDBM16843
Synonyms:
(2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-2-{[(3S)-2-(3-phenylpropanoyl)-2-azabicyclo[2.2.2]octan-3-yl]formamido}propanoic acid | azabicyclo[2.2.2]octane derivative, 28
Type:
Small organic molecule
Emp. Form.:
C32H32Cl2N4O5
Mol. Mass.:
623.526
SMILES:
OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)CCc1ccccc1 |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,;8.58,-13.5,;7.25,-14.27,;7.25,-15.81,;8.58,-16.58,;9.91,-15.81,)|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
Vascular cell adhesion protein 1
Synonyms:
CD106 antigen | INCAM-100 | VCAM-1 | VCAM1 | VCAM1_HUMAN | 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:
MPGKMVVILGASNILWIMFAASQAFKIETTPESRYLAQIGDSVSLTCSTTGCESPFFSWRTQIDSPLNGKVTNEGTTSTLTMNPVSFGNEHSYLCTATCESRKLEKGIQVEIYSFPKDPEIHLSGPLEAGKPITVKCSVADVYPFDRLEIDLLKGDHLMKSQEFLEDADRKSLETKSLEVTFTPVIEDIGKVLVCRAKLHIDEMDSVPTVRQAVKELQVYISPKNTVISVNPSTKLQEGGSVTMTCSSEGLPAPEIFWSKKLDNGNLQHLSGNATLTLIAMRMEDSGIYVCEGVNLIGKNRKEVELIVQEKPFTVEISPGPRIAAQIGDSVMLTCSVMGCESPSFSWRTQIDSPLSGKVRSEGTNSTLTLSPVSFENEHSYLCTVTCGHKKLEKGIQVELYSFPRDPEIEMSGGLVNGSSVTVSCKVPSVYPLDRLEIELLKGETILENIEFLEDTDMKSLENKSLEMTFIPTIEDTGKALVCQAKLHIDDMEFEPKQRQSTQTLYVNVAPRDTTVLVSPSSILEEGSSVNMTCLSQGFPAPKILWSRQLPNGELQPLSENATLTLISTKMEDSGVYLCEGINQAGRSRKEVELIIQVTPKDIKLTAFPSESVKEGDTVIISCTCGNVPETWIILKKKAETGDTVLKSIDGAYTIRKAQLKDAGVYECESKNKVGSQLRSLTLDVQGRENNKDYFSPELLVLYFASSLIIPAIGMIIYFARKANMKGSYSLVEAQKSKV