Ki Summary

Reaction Details

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Target

Integrin alpha-4/beta-1

Ligand

BDBM50428677

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_946949 (CHEMBL2339198)

IC50

3.6±n/a nM

Citation

Setoguchi, M; Iimura, S; Sugimoto, Y; Yoneda, Y; Chiba, J; Watanabe, T; Muro, F; Iigo, Y; Takayama, G; Yokoyama, M; Taira, T; Aonuma, M; Takashi, T; Nakayama, A; Machinaga, N A novel, potent, and orally active VLA-4 antagonist with good aqueous solubility: trans-4-[1-[[2-(5-Fluoro-2-methylphenylamino)-7-fluoro-6-benzoxazolyl]acetyl]-(5S)-[methoxy(methyl)amino]methyl-(2S)-pyrrolidinylmethoxy]cyclohexanecarboxylic acid. Bioorg Med Chem21:42-61 (2012) [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:

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:

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

BDBM50428677

n/a

Name

BDBM50428677

Synonyms:

CHEMBL2332693

Type

Small organic molecule

Emp. Form.

C29H33F2N3O5

Mol. Mass.

541.5862

SMILES

C[C@@H]1CC[C@@H](CO[C@H]2CC[C@@H](CC2)C(O)=O)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F |r,wU:4.4,10.13,wD:1.0,7.6,(15.99,-39.89,;17.35,-40.62,;18.81,-40.13,;19.73,-41.36,;18.83,-42.62,;19.58,-43.96,;21.12,-43.98,;21.87,-45.33,;21.07,-46.65,;21.82,-47.99,;23.36,-48.02,;24.15,-46.7,;23.4,-45.35,;24.1,-49.37,;25.64,-49.4,;23.31,-50.69,;17.35,-42.15,;16.12,-43.07,;16.12,-44.61,;14.78,-42.3,;13.45,-43.08,;13.45,-44.63,;12.12,-45.4,;10.78,-44.63,;9.31,-45.1,;8.42,-43.85,;6.88,-43.85,;6.11,-42.51,;6.89,-41.19,;6.12,-39.85,;6.9,-38.52,;4.58,-39.85,;3.81,-41.19,;4.58,-42.52,;3.81,-43.85,;9.32,-42.61,;10.79,-43.09,;12.11,-42.32,;12.11,-40.78,)|

Structure