| Reaction Details |
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 | Report a problem with these data |
| Target | Integrin beta-2/Intercellular adhesion molecule 1 |
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| Ligand | BDBM50324822 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | ChEMBL_651428 (CHEMBL1227401) |
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| IC50 | 9±n/a nM |
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| Citation |  Zhong, M; Shen, W; Barr, KJ; Arbitrario, JP; Arkin, MR; Bui, M; Chen, T; Cunningham, BC; Evanchik, MJ; Hanan, EJ; Hoch, U; Huen, K; Hyde, J; Kumer, JL; Lac, T; Lawrence, CE; Martell, JR; Oslob, JD; Paulvannan, K; Prabhu, S; Silverman, JA; Wright, J; Yu, CH; Zhu, J; Flanagan, WM Discovery of tetrahydroisoquinoline (THIQ) derivatives as potent and orally bioavailable LFA-1/ICAM-1 antagonists. Bioorg Med Chem Lett20:5269-73 (2010) [PubMed] Article |
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| More Info.: | Get all data from this article, Assay Method |
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| Integrin beta-2/Intercellular adhesion molecule 1 |
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| Name: | Integrin beta-2/Intercellular adhesion molecule 1 |
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| Synonyms: | Intercellular adhesion molecule-1 /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 651428 |
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| Components: | This complex has 2 components. |
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| Component 1 |
| 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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| 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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| BDBM50324822 |
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| n/a |
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| Name | BDBM50324822 |
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| Synonyms: | (S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(thiophene-2-carboxamido)propanoic acid | CHEMBL1222288 |
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| Type | Small organic molecule |
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| Emp. Form. | C27H21Cl2N3O6S |
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| Mol. Mass. | 586.443 |
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| SMILES | OC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1ccc2ccoc2c1 |r| |
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| Structure | 
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