Reaction Details |
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Target | Integrin alpha-4/beta-7 |
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Ligand | BDBM50108322 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_217475 (CHEMBL823551) |
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IC50 | 62±n/a nM |
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Citation | Chang, LL; Truong, Q; Mumford, RA; Egger, LA; Kidambi, U; Lyons, K; McCauley, E; Van Riper, G; Vincent, S; Schmidt, JA; MacCoss, M; Hagmann, WK The discovery of small molecule carbamates as potent dual alpha(4)beta(1)/alpha(4)beta(7) integrin antagonists. Bioorg Med Chem Lett12:159-63 (2001) [PubMed] |
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More Info.: | Get all data from this article, Assay Method |
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Integrin alpha-4/beta-7 |
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Name: | Integrin alpha-4/beta-7 |
Synonyms: | Integrin α4β7 | Integrin alpha-4/beta-7 | Integrin alpha-4/beta7 | Integrin alpha4beta7 |
Type: | Protein Complex |
Mol. Mass.: | n/a |
Description: | The assay uses stably transfected K562 cells expressing human alpha4beta7 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: | MAWEARREPGPRRAAVRETVMLLLCLGVPTGRPYNVDTESALLYQGPHNTLFGYSVVLHS
HGANRWLLVGAPTANWLANASVINPGAIYRCRIGKNPGQTCEQLQLGSPNGEPCGKTCLE
ERDNQWLGVTLSRQPGENGSIVTCGHRWKNIFYIKNENKLPTGGCYGVPPDLRTELSKRI
APCYQDYVKKFGENFASCQAGISSFYTKDLIVMGAPGSSYWTGSLFVYNITTNKYKAFLD
KQNQVKFGSYLGYSVGAGHFRSQHTTEVVGGAPQHEQIGKAYIFSIDEKELNILHEMKGK
KLGSYFGASVCAVDLNADGFSDLLVGAPMQSTIREEGRVFVYINSGSGAVMNAMETNLVG
SDKYAARFGESIVNLGDIDNDGFEDVAIGAPQEDDLQGAIYIYNGRADGISSTFSQRIEG
LQISKSLSMFGQSISGQIDADNNGYVDVAVGAFRSDSAVLLRTRPVVIVDASLSHPESVN
RTKFDCVENGWPSVCIDLTLCFSYKGKEVPGYIVLFYNMSLDVNRKAESPPRFYFSSNGT
SDVITGSIQVSSREANCRTHQAFMRKDVRDILTPIQIEAAYHLGPHVISKRSTEEFPPLQ
PILQQKKEKDIMKKTINFARFCAHENCSADLQVSAKIGFLKPHENKTYLAVGSMKTLMLN
VSLFNAGDDAYETTLHVKLPVGLYFIKILELEEKQINCEVTDNSGVVQLDCSIGYIYVDH
LSRIDISFLLDVSSLSRAEEDLSITVHATCENEEEMDNLKHSRVTVAIPLKYEVKLTVHG
FVNPTSFVYGSNDENEPETCMVEKMNLTFHVINTGNSMAPNVSVEIMVPNSFSPQTDKLF
NILDVQTTTGECHFENYQRVCALEQQKSAMQTLKGIVRFLSKTDKRLLYCIKADPHCLNF
LCNFGKMESGKEASVHIQLEGRPSILEMDETSALKFEIRATGFPEPNPRVIELNKDENVA
HVLLEGLHHQRPKRYFTIVIISSSLLLGLIVLLLISYVMWKAGFFKRQYKSILQEENRRD
SWSYINSKSNDD
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Component 2 |
Name: | Integrin beta-7 |
Synonyms: | ITB7_HUMAN | ITGB7 | Integrin alpha-4/beta-7 | Integrin beta-7 precursor | Integrin beta7 |
Type: | Membrane Protein |
Mol. Mass.: | 86893.88 |
Organism: | Homo sapiens (Human) |
Description: | P26010 |
Residue: | 798 |
Sequence: | MVALPMVLVLLLVLSRGESELDAKIPSTGDATEWRNPHLSMLGSCQPAPSCQKCILSHPS
CAWCKQLNFTASGEAEARRCARREELLARGCPLEELEEPRGQQEVLQDQPLSQGARGEGA
TQLAPQRVRVTLRPGEPQQLQVRFLRAEGYPVDLYYLMDLSYSMKDDLERVRQLGHALLV
RLQEVTHSVRIGFGSFVDKTVLPFVSTVPSKLRHPCPTRLERCQSPFSFHHVLSLTGDAQ
AFEREVGRQSVSGNLDSPEGGFDAILQAALCQEQIGWRNVSRLLVFTSDDTFHTAGDGKL
GGIFMPSDGHCHLDSNGLYSRSTEFDYPSVGQVAQALSAANIQPIFAVTSAALPVYQELS
KLIPKSAVGELSEDSSNVVQLIMDAYNSLSSTVTLEHSSLPPGVHISYESQCEGPEKREG
KAEDRGQCNHVRINQTVTFWVSLQATHCLPEPHLLRLRALGFSEELIVELHTLCDCNCSD
TQPQAPHCSDGQGHLQCGVCSCAPGRLGRLCECSVAELSSPDLESGCRAPNGTGPLCSGK
GHCQCGRCSCSGQSSGHLCECDDASCERHEGILCGGFGRCQCGVCHCHANRTGRACECSG
DMDSCISPEGGLCSGHGRCKCNRCQCLDGYYGALCDQCPGCKTPCERHRDCAECGAFRTG
PLATNCSTACAHTNVTLALAPILDDGWCKERTLDNQLFFFLVEDDARGTVVLRVRPQEKG
ADHTQAIVLGCVGGIVAVGLGLVLAYRLSVEIYDRREYSRFEKEQQQLNWKQDSNPLYKS
AITTTINPRFQEADSPTL
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BDBM50108322 |
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n/a |
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Name | BDBM50108322 |
Synonyms: | (S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-methyl-pyrrolidine-2-carbonyl]-amino}-3-(4-diisopropylcarbamoyloxy-phenyl)-propionic acid | CHEMBL42657 |
Type | Small organic molecule |
Emp. Form. | C28H35Cl2N3O7S |
Mol. Mass. | 628.564 |
SMILES | CC(C)N(C(C)C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 |
Structure |
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