| Reaction Details |
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 | Report a problem with these data |
| Target | Integrin alpha-L/beta-2 |
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| Ligand | BDBM50098769 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | ChEMBL_96786 (CHEMBL703096) |
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| IC50 | 100±n/a nM |
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| Citation |  Liu, G; Huth, JR; Olejniczak, ET; Mendoza, R; DeVries, P; Leitza, S; Reilly, EB; Okasinski, GF; Fesik, SW; von Geldern, TW Novel p-arylthio cinnamides as antagonists of leukocyte function-associated antigen-1/intracellular adhesion molecule-1 interaction. 2. Mechanism of inhibition and structure-based improvement of pharmaceutical properties. J Med Chem44:1202-10 (2001) [PubMed] |
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| More Info.: | Get all data from this article, Assay Method |
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| Integrin alpha-L/beta-2 |
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| Name: | Integrin alpha-L/beta-2 |
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| Synonyms: | Integrin alpha-L/beta-2 (LFA-1) | Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha |
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| Type: | n/a |
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| Mol. Mass.: | n/a |
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| Description: | ASSAY_ID of EBI is 32646 |
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| Components: | This complex has 2 components. |
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| Component 1 |
| Name: | Integrin alpha-L |
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| Synonyms: | CD11 antigen-like family member A | CD11A | CD_antigen=CD11a | ITAL_HUMAN | ITGAL | Integrin alpha-L/beta-2 (LFA-1) | LFA-1A | Leukocyte adhesion glycoprotein LFA-1 alpha | Leukocyte adhesion glycoprotein LFA-1 alpha chain | Leukocyte function-associated molecule 1 alpha chain |
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| Type: | PROTEIN |
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| Mol. Mass.: | 128748.90 |
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| Organism: | Homo sapiens (Human) |
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| Description: | ChEMBL_629045 |
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| Residue: | 1170 |
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| Sequence: | MKDSCITVMAMALLSGFFFFAPASSYNLDVRGARSFSPPRAGRHFGYRVLQVGNGVIVGA
PGEGNSTGSLYQCQSGTGHCLPVTLRGSNYTSKYLGMTLATDPTDGSILACDPGLSRTCD
QNTYLSGLCYLFRQNLQGPMLQGRPGFQECIKGNVDLVFLFDGSMSLQPDEFQKILDFMK
DVMKKLSNTSYQFAAVQFSTSYKTEFDFSDYVKRKDPDALLKHVKHMLLLTNTFGAINYV
ATEVFREELGARPDATKVLIIITDGEATDSGNIDAAKDIIRYIIGIGKHFQTKESQETLH
KFASKPASEFVKILDTFEKLKDLFTELQKKIYVIEGTSKQDLTSFNMELSSSGISADLSR
GHAVVGAVGAKDWAGGFLDLKADLQDDTFIGNEPLTPEVRAGYLGYTVTWLPSRQKTSLL
ASGAPRYQHMGRVLLFQEPQGGGHWSQVQTIHGTQIGSYFGGELCGVDVDQDGETELLLI
GAPLFYGEQRGGRVFIYQRRQLGFEEVSELQGDPGYPLGRFGEAITALTDINGDGLVDVA
VGAPLEEQGAVYIFNGRHGGLSPQPSQRIEGTQVLSGIQWFGRSIHGVKDLEGDGLADVA
VGAESQMIVLSSRPVVDMVTLMSFSPAEIPVHEVECSYSTSNKMKEGVNITICFQIKSLI
PQFQGRLVANLTYTLQLDGHRTRRRGLFPGGRHELRRNIAVTTSMSCTDFSFHFPVCVQD
LISPINVSLNFSLWEEEGTPRDQRAQGKDIPPILRPSLHSETWEIPFEKNCGEDKKCEAN
LRVSFSPARSRALRLTAFASLSVELSLSNLEEDAYWVQLDLHFPPGLSFRKVEMLKPHSQ
IPVSCEELPEESRLLSRALSCNVSSPIFKAGHSVALQMMFNTLVNSSWGDSVELHANVTC
NNEDSDLLEDNSATTIIPILYPINILIQDQEDSTLYVSFTPKGPKIHQVKHMYQVRIQPS
IHDHNIPTLEAVVGVPQPPSEGPITHQWSVQMEPPVPCHYEDLERLPDAAEPCLPGALFR
CPVVFRQEILVQVIGTLELVGEIEASSMFSLCSSLSISFNSSKHFHLYGSNASLAQVVMK
VDVVYEKQMLYLYVLSGIGGLLLLLLIFIVLYKVGFFKRNLKEKMEAGRGVPNGIPAEDS
EQLASGQEAGDPGCLKPLHEKDSESGGGKD
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| Component 2 |
| Name: | Integrin beta-2 |
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| Synonyms: | CD18 | ITB2_HUMAN | ITGB2 | Integrin alpha-L/beta-2 (LFA-1) | MFI7 |
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| Type: | PROTEIN |
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| Mol. Mass.: | 84785.60 |
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| Organism: | Homo sapiens (Human) |
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| Description: | EBI_12662 |
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| Residue: | 769 |
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| Sequence: | MLGLRPPLLALVGLLSLGCVLSQECTKFKVSSCRECIESGPGCTWCQKLNFTGPGDPDSI
RCDTRPQLLMRGCAADDIMDPTSLAETQEDHNGGQKQLSPQKVTLYLRPGQAAAFNVTFR
RAKGYPIDLYYLMDLSYSMLDDLRNVKKLGGDLLRALNEITESGRIGFGSFVDKTVLPFV
NTHPDKLRNPCPNKEKECQPPFAFRHVLKLTNNSNQFQTEVGKQLISGNLDAPEGGLDAM
MQVAACPEEIGWRNVTRLLVFATDDGFHFAGDGKLGAILTPNDGRCHLEDNLYKRSNEFD
YPSVGQLAHKLAENNIQPIFAVTSRMVKTYEKLTEIIPKSAVGELSEDSSNVVQLIKNAY
NKLSSRVFLDHNALPDTLKVTYDSFCSNGVTHRNQPRGDCDGVQINVPITFQVKVTATEC
IQEQSFVIRALGFTDIVTVQVLPQCECRCRDQSRDRSLCHGKGFLECGICRCDTGYIGKN
CECQTQGRSSQELEGSCRKDNNSIICSGLGDCVCGQCLCHTSDVPGKLIYGQYCECDTIN
CERYNGQVCGGPGRGLCFCGKCRCHPGFEGSACQCERTTEGCLNPRRVECSGRGRCRCNV
CECHSGYQLPLCQECPGCPSPCGKYISCAECLKFEKGPFGKNCSAACPGLQLSNNPVKGR
TCKERDSEGCWVAYTLEQQDGMDRYLIYVDESRECVAGPNIAAIVGGTVAGIVLIGILLL
VIWKALIHLSDLREYRRFEKEKLKSQWNNDNPLFKSATTTVMNPKFAES
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| BDBM50098769 |
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| n/a |
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| Name | BDBM50098769 |
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| Synonyms: | 1-(4-Acetyl-piperazin-1-yl)-3-[3-chloro-4-(5-ethoxy-2,3-dihydro-benzo[1,4]dioxin-6-ylsulfanyl)-phenyl]-propenone | CHEMBL19856 |
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| Type | Small organic molecule |
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| Emp. Form. | C25H27ClN2O5S |
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| Mol. Mass. | 503.01 |
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| SMILES | CCOc1c(Sc2ccc(\C=C\C(=O)N3CCN(CC3)C(C)=O)cc2Cl)ccc2OCCOc12 |
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| Structure | 
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