| Reaction Details |
|---|
 | Report a problem with these data |
| Target | Integrin alpha-4/beta-1 |
|---|
| Ligand | BDBM50433575 |
|---|
| Substrate/Competitor | n/a |
|---|
| Meas. Tech. | ChEMBL_974259 (CHEMBL2411537) |
|---|
| IC50 | 11±n/a nM |
|---|
| Citation |  Xu, YZ; Smith, JL; Semko, CM; Rossiter, KI; Fukuda, JY; Dappen, MS; Quincy, DA; Konradi, AW; Mao, W; Welch, B; Dreyer, ML; Samant, B; Zhang, H; Lugar, J; Liao, Z; Henschel, C; Petersen, E; Vandevert, C; Shoemaker, M; Wehner, N; Mutter, L; Shopp, G; Krimm, M; Chen, L; Wipke, B; Dofiles, L; Gallager, I; Sauer, JM; Messersmith, EK; Pleiss, MA; Bard, F; Yednock, TA Orally available and efficaciousa4ß1/a4ß7 integrin inhibitors. Bioorg Med Chem Lett23:4370-3 (2013) [PubMed] Article |
|---|
| 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
|
|
|
|---|
| 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
|
|
|
|---|
| BDBM50433575 |
|---|
| n/a |
|---|
| Name | BDBM50433575 |
|---|
| Synonyms: | CHEMBL2381700 |
|---|
| Type | Small organic molecule |
|---|
| Emp. Form. | C31H35FN6O6S |
|---|
| Mol. Mass. | 638.71 |
|---|
| SMILES | CCN(CC)c1ncc(N(CC#C)S(=O)(=O)c2ccc(F)cc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| |
|---|
| Structure | 
|
|---|
Search and Browse
