Reaction Details |
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Target | Integrin alpha-V/beta-6 |
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Ligand | BDBM50464106 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_1779907 (CHEMBL4236899) |
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IC50 | 1.000000±n/a nM |
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Citation | Procopiou, PA; Anderson, NA; Barrett, J; Barrett, TN; Crawford, MHJ; Fallon, BJ; Hancock, AP; Le, J; Lemma, S; Marshall, RP; Morrell, J; Pritchard, JM; Rowedder, JE; Saklatvala, P; Slack, RJ; Sollis, SL; Suckling, CJ; Thorp, LR; Vitulli, G; Macdonald, SJF Discovery of ( S)-3-(3-(3,5-Dimethyl-1 H-pyrazol-1-yl)phenyl)-4-(( R)-3-(2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl)pyrrolidin-1-yl)butanoic Acid, a Nonpeptidic ? J Med Chem61:8417-8443 (2018) [PubMed] Article |
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More Info.: | Get all data from this article, Assay Method |
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Integrin alpha-V/beta-6 |
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Name: | Integrin alpha-V/beta-6 |
Synonyms: | ITGAV/ITGB6 | Integrin alpha-V/beta-3 | Integrin alpha-v/beata-6 | Integrin alphaVbeta6 | Integrin beta-6/Vitronectin receptor alpha |
Type: | Enzyme |
Mol. Mass.: | n/a |
Description: | n/a |
Components: | This complex has 2 components. |
Component 1 |
Name: | Integrin alpha-V |
Synonyms: | ITAV_HUMAN | ITGAV | Integrin alpha-V/alpha-5 | MSK8 | VNRA | VTNR | Vitronectin receptor | Vitronectin receptor subunit alpha |
Type: | PROTEIN |
Mol. Mass.: | 116024.92 |
Organism: | Homo sapiens (Human) |
Description: | ChEMBL_582336 |
Residue: | 1048 |
Sequence: | MAFPPRRRLRLGPRGLPLLLSGLLLPLCRAFNLDVDSPAEYSGPEGSYFGFAVDFFVPSA
SSRMFLLVGAPKANTTQPGIVEGGQVLKCDWSSTRRCQPIEFDATGNRDYAKDDPLEFKS
HQWFGASVRSKQDKILACAPLYHWRTEMKQEREPVGTCFLQDGTKTVEYAPCRSQDIDAD
GQGFCQGGFSIDFTKADRVLLGGPGSFYWQGQLISDQVAEIVSKYDPNVYSIKYNNQLAT
RTAQAIFDDSYLGYSVAVGDFNGDGIDDFVSGVPRAARTLGMVYIYDGKNMSSLYNFTGE
QMAAYFGFSVAATDINGDDYADVFIGAPLFMDRGSDGKLQEVGQVSVSLQRASGDFQTTK
LNGFEVFARFGSAIAPLGDLDQDGFNDIAIAAPYGGEDKKGIVYIFNGRSTGLNAVPSQI
LEGQWAARSMPPSFGYSMKGATDIDKNGYPDLIVGAFGVDRAILYRARPVITVNAGLEVY
PSILNQDNKTCSLPGTALKVSCFNVRFCLKADGKGVLPRKLNFQVELLLDKLKQKGAIRR
ALFLYSRSPSHSKNMTISRGGLMQCEELIAYLRDESEFRDKLTPITIFMEYRLDYRTAAD
TTGLQPILNQFTPANISRQAHILLDCGEDNVCKPKLEVSVDSDQKKIYIGDDNPLTLIVK
AQNQGEGAYEAELIVSIPLQADFIGVVRNNEALARLSCAFKTENQTRQVVCDLGNPMKAG
TQLLAGLRFSVHQQSEMDTSVKFDLQIQSSNLFDKVSPVVSHKVDLAVLAAVEIRGVSSP
DHVFLPIPNWEHKENPETEEDVGPVVQHIYELRNNGPSSFSKAMLHLQWPYKYNNNTLLY
ILHYDIDGPMNCTSDMEINPLRIKISSLQTTEKNDTVAGQGERDHLITKRDLALSEGDIH
TLGCGVAQCLKIVCQVGRLDRGKSAILYVKSLLWTETFMNKENQNHSYSLKSSASFNVIE
FPYKNLPIEDITNSTLVTTNVTWGIQPAPMPVPVWVIILAVLAGLLLLAVLVFVMYRMGF
FKRVRPPQEEQEREQLQPHENGEGNSET
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Component 2 |
Name: | Integrin beta-6 |
Synonyms: | ITB6_HUMAN | ITGB6 |
Type: | PROTEIN |
Mol. Mass.: | 85919.61 |
Organism: | Homo sapiens (Human) |
Description: | EBI_10916 |
Residue: | 788 |
Sequence: | MGIELLCLFFLFLGRNDHVQGGCALGGAETCEDCLLIGPQCAWCAQENFTHPSGVGERCD
TPANLLAKGCQLNFIENPVSQVEILKNKPLSVGRQKNSSDIVQIAPQSLILKLRPGGAQT
LQVHVRQTEDYPVDLYYLMDLSASMDDDLNTIKELGSRLSKEMSKLTSNFRLGFGSFVEK
PVSPFVKTTPEEIANPCSSIPYFCLPTFGFKHILPLTNDAERFNEIVKNQKISANIDTPE
GGFDAIMQAAVCKEKIGWRNDSLHLLVFVSDADSHFGMDSKLAGIVIPNDGLCHLDSKNE
YSMSTVLEYPTIGQLIDKLVQNNVLLIFAVTQEQVHLYENYAKLIPGATVGLLQKDSGNI
LQLIISAYEELRSEVELEVLGDTEGLNLSFTAICNNGTLFQHQKKCSHMKVGDTASFSVT
VNIPHCERRSRHIIIKPVGLGDALELLVSPECNCDCQKEVEVNSSKCHHGNGSFQCGVCA
CHPGHMGPRCECGEDMLSTDSCKEAPDHPSCSGRGDCYCGQCICHLSPYGNIYGPYCQCD
NFSCVRHKGLLCGGNGDCDCGECVCRSGWTGEYCNCTTSTDSCVSEDGVLCSGRGDCVCG
KCVCTNPGASGPTCERCPTCGDPCNSKRSCIECHLSAAGQAREECVDKCKLAGATISEEE
DFSKDGSVSCSLQGENECLITFLITTDNEGKTIIHSINEKDCPKPPNIPMIMLGVSLAIL
LIGVVLLCIWKLLVSFHDRKEVAKFEAERSKAKWQTGTNPLYRGSTSTFKNVTYKHREKQ
KVDLSTDC
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BDBM50464106 |
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n/a |
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Name | BDBM50464106 |
Synonyms: | CHEMBL4237498 |
Type | Small organic molecule |
Emp. Form. | C27H35N3O4 |
Mol. Mass. | 465.5845 |
SMILES | OC(=O)C[C@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)c1cccc(OC2COC2)c1 |r| |
Structure |
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