Ki Summary

Reaction Details

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Target

Integrin alpha-V/beta-6

Ligand

BDBM528289

Substrate/Competitor

n/a

Meas. Tech.

Binding Assay

IC50

<50.0±n/a nM

Citation

Cha, J; Munoz, M; Reilly, M; Cooper, N; Leftheris, K; Morgans, Jr., DJ; Hom, T; Zheng, Y Substituted amino acids as integrin inhibitors US Patent US11180494 Publication Date 11/23/2021

More Info.:

Get all data from this article, Assay Method

Integrin alpha-V/beta-6

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:

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

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

BDBM528289

n/a

Name

BDBM528289

Synonyms:

US11180494, Example 158

Type

Small organic molecule

Emp. Form.

C36H50N4O7

Mol. Mass.

650.8048

SMILES

CC(C)c1ccc(cc1)C1(CN(C1)C(=O)OC(C)(C)C)OC(=O)NC(CCO[C@H]1C[C@H](CCc2ccc3CCCNc3n2)C1)C(O)=O |r,w:24.25,wU:30.32,wD:28.29,(-11.49,-3.49,;-11.49,-1.95,;-12.82,-1.18,;-10.16,-1.18,;-10.16,.36,;-8.82,1.13,;-7.49,.36,;-7.49,-1.18,;-8.82,-1.95,;-6.4,1.45,;-4.91,1.85,;-5.31,3.34,;-6.8,2.94,;-4.54,4.67,;-5.31,6,;-3,4.67,;-2.23,6,;-.69,6,;-3,7.34,;-1.46,7.34,;-6.4,-.09,;-5.07,-.86,;-3.73,-.09,;-5.07,-2.4,;-3.73,-3.17,;-2.4,-2.4,;-1.07,-3.17,;.27,-2.4,;1.6,-3.17,;2,-4.66,;3.49,-4.26,;4.82,-5.03,;6.16,-4.26,;7.49,-5.03,;7.49,-6.57,;8.82,-7.34,;10.16,-6.57,;11.49,-7.34,;12.82,-6.57,;12.82,-5.03,;11.49,-4.26,;10.16,-5.03,;8.82,-4.26,;3.09,-2.77,;-3.73,-4.71,;-5.07,-5.48,;-2.4,-5.48,)|

Structure