| Reaction Details |
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 | Report a problem with these data |
| Target | Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1 |
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| Ligand | BDBM50478405 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | ChEMBL_549611 (CHEMBL1016757) |
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| IC50 | >52200±n/a nM |
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| Citation |  Muhammad, I; Bedir, E; Khan, SI; Tekwani, BL; Khan, IA; Takamatsu, S; Pelletier, J; Walker, LA A new antimalarial quassinoid from Simaba orinocensis. J Nat Prod67:772-7 (2004) [PubMed] Article |
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| More Info.: | Get all data from this article, Assay Method |
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| Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1 |
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| Name: | Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1 |
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| Synonyms: | Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha | Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 |
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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 97281 |
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| Components: | This complex has 3 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: | Intercellular adhesion molecule 1 |
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| Synonyms: | CD_antigen=CD54 | ICAM-1 | ICAM1 | ICAM1_HUMAN | Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 | Intercellular adhesion molecule 1 | Intercellular adhesion molecule-1 | Major group rhinovirus receptor |
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| Type: | PROTEIN |
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| Mol. Mass.: | 57831.10 |
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| Organism: | Homo sapiens (Human) |
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| Description: | ChEMBL_826675 |
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| Residue: | 532 |
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| Sequence: | MAPSSPRPALPALLVLLGALFPGPGNAQTSVSPSKVILPRGGSVLVTCSTSCDQPKLLGI
ETPLPKKELLLPGNNRKVYELSNVQEDSQPMCYSNCPDGQSTAKTFLTVYWTPERVELAP
LPSWQPVGKNLTLRCQVEGGAPRANLTVVLLRGEKELKREPAVGEPAEVTTTVLVRRDHH
GANFSCRTELDLRPQGLELFENTSAPYQLQTFVLPATPPQLVSPRVLEVDTQGTVVCSLD
GLFPVSEAQVHLALGDQRLNPTVTYGNDSFSAKASVSVTAEDEGTQRLTCAVILGNQSQE
TLQTVTIYSFPAPNVILTKPEVSEGTEVTVKCEAHPRAKVTLNGVPAQPLGPRAQLLLKA
TPEDNGRSFSCSATLEVAGQLIHKNQTRELRVLYGPRLDERDCPGNWTWPENSQQTPMCQ
AWGNPLPELKCLKDGTFPLPIGESVTVTRDLEGTYLCRARSTQGEVTRKVTVNVLSPRYE
IVIITVVAAAVIMGTAGLSTYLYNRQRKIKKYRLQQAQKGTPMKPNTQATPP
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| Component 3 |
| 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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| BDBM50478405 |
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| n/a |
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| Name | BDBM50478405 |
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| Synonyms: | CHEBI:66486 | NSC-266494 | Simalikalactone D |
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| Type | Small organic molecule |
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| Emp. Form. | C25H34O9 |
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| Mol. Mass. | 478.5321 |
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| SMILES | [H][C@]12[C@@H](OC(=O)[C@H](C)CC)C(=O)O[C@]3([H])C[C@@]4([H])C(C)=CC(=O)[C@@H](O)[C@]4(C)[C@@]4([H])[C@@H](O)[C@H](O)[C@]1(C)OC[C@@]234 |r,c:19| |
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| Structure | 
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