Reaction Details |
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Target | Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1 |
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Ligand | BDBM50145391 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_90530 (CHEMBL700600) |
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IC50 | 50±n/a nM |
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Citation | Ullrich, T; Baumann, K; Welzenbach, K; Schmutz, S; Camenisch, G; Meingassner, JG; Weitz-Schmidt, G Statin-derived 1,3-oxazinan-2-ones as submicromolar inhibitors of LFA-1/ICAM-1 interaction: stabilization of the metabolically labile vanillyl side chain. Bioorg Med Chem Lett14:2483-7 (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 |
Synonyms: | Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha | Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 |
Type: | n/a |
Mol. Mass.: | n/a |
Description: | ASSAY_ID of EBI is 97281 |
Components: | This complex has 3 components. |
Component 1 |
Name: | Integrin alpha-L |
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 |
Type: | PROTEIN |
Mol. Mass.: | 128748.90 |
Organism: | Homo sapiens (Human) |
Description: | ChEMBL_629045 |
Residue: | 1170 |
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 |
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 |
Type: | PROTEIN |
Mol. Mass.: | 57831.10 |
Organism: | Homo sapiens (Human) |
Description: | ChEMBL_826675 |
Residue: | 532 |
Sequence: | MAPSSPRPALPALLVLLGALFPGPGNAQTSVSPSKVILPRGGSVLVTCSTSCDQPKLLGI
ETPLPKKELLLPGNNRKVYELSNVQEDSQPMCYSNCPDGQSTAKTFLTVYWTPERVELAP
LPSWQPVGKNLTLRCQVEGGAPRANLTVVLLRGEKELKREPAVGEPAEVTTTVLVRRDHH
GANFSCRTELDLRPQGLELFENTSAPYQLQTFVLPATPPQLVSPRVLEVDTQGTVVCSLD
GLFPVSEAQVHLALGDQRLNPTVTYGNDSFSAKASVSVTAEDEGTQRLTCAVILGNQSQE
TLQTVTIYSFPAPNVILTKPEVSEGTEVTVKCEAHPRAKVTLNGVPAQPLGPRAQLLLKA
TPEDNGRSFSCSATLEVAGQLIHKNQTRELRVLYGPRLDERDCPGNWTWPENSQQTPMCQ
AWGNPLPELKCLKDGTFPLPIGESVTVTRDLEGTYLCRARSTQGEVTRKVTVNVLSPRYE
IVIITVVAAAVIMGTAGLSTYLYNRQRKIKKYRLQQAQKGTPMKPNTQATPP
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Component 3 |
Name: | Integrin beta-2 |
Synonyms: | CD18 | ITB2_HUMAN | ITGB2 | Integrin alpha-L/beta-2 (LFA-1) | MFI7 |
Type: | PROTEIN |
Mol. Mass.: | 84785.60 |
Organism: | Homo sapiens (Human) |
Description: | EBI_12662 |
Residue: | 769 |
Sequence: | MLGLRPPLLALVGLLSLGCVLSQECTKFKVSSCRECIESGPGCTWCQKLNFTGPGDPDSI
RCDTRPQLLMRGCAADDIMDPTSLAETQEDHNGGQKQLSPQKVTLYLRPGQAAAFNVTFR
RAKGYPIDLYYLMDLSYSMLDDLRNVKKLGGDLLRALNEITESGRIGFGSFVDKTVLPFV
NTHPDKLRNPCPNKEKECQPPFAFRHVLKLTNNSNQFQTEVGKQLISGNLDAPEGGLDAM
MQVAACPEEIGWRNVTRLLVFATDDGFHFAGDGKLGAILTPNDGRCHLEDNLYKRSNEFD
YPSVGQLAHKLAENNIQPIFAVTSRMVKTYEKLTEIIPKSAVGELSEDSSNVVQLIKNAY
NKLSSRVFLDHNALPDTLKVTYDSFCSNGVTHRNQPRGDCDGVQINVPITFQVKVTATEC
IQEQSFVIRALGFTDIVTVQVLPQCECRCRDQSRDRSLCHGKGFLECGICRCDTGYIGKN
CECQTQGRSSQELEGSCRKDNNSIICSGLGDCVCGQCLCHTSDVPGKLIYGQYCECDTIN
CERYNGQVCGGPGRGLCFCGKCRCHPGFEGSACQCERTTEGCLNPRRVECSGRGRCRCNV
CECHSGYQLPLCQECPGCPSPCGKYISCAECLKFEKGPFGKNCSAACPGLQLSNNPVKGR
TCKERDSEGCWVAYTLEQQDGMDRYLIYVDESRECVAGPNIAAIVGGTVAGIVLIGILLL
VIWKALIHLSDLREYRRFEKEKLKSQWNNDNPLFKSATTTVMNPKFAES
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BDBM50145391 |
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n/a |
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Name | BDBM50145391 |
Synonyms: | (1S,3R,8AS)-8-(2-{(4S,6S)-3-(4-HYDROXY-3-METHOXYBENZYL)-4-[2-(METHYLAMINO)-2-OXOETHYL]-2-OXO-1,3-OXAZINAN-6-YL}ETHYL)-3,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL (2R)-2-METHYLBUTANOATE | (S)-2-Methyl-butyric acid (1S,3R,7S,8S,8aR)-8-{2-[(1R,5R)-3-(4-hydroxy-3-methoxy-benzyl)-4-methylcarbamoylmethyl-2-oxo-[1,3]oxazinan-6-yl]-ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-naphthalen-1-yl ester | CHEMBL82235 |
Type | Small organic molecule |
Emp. Form. | C34H48N2O7 |
Mol. Mass. | 596.7541 |
SMILES | CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(Cc4ccc(O)c(OC)c4)C(=O)O3)[C@@H]12 |c:13,t:11| |
Structure |
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