Ki Summary

Reaction Details

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Target

Integrin alpha-V/beta-6

Ligand

BDBM528290

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

BDBM528290

n/a

Name

BDBM528290

Synonyms:

US11180494, Example 159

Type

Small organic molecule

Emp. Form.

C35H44N4O7

Mol. Mass.

632.7465

SMILES

CC(C)(C)OC(=O)N1CC(C1)(OC(=O)NC(CCO[C@H]1C[C@H](CCc2ccc3CCCNc3n2)C1)C(O)=O)C#Cc1ccccc1 |r,w:15.15,wU:21.22,wD:19.19,(-5.19,8,;-4.42,6.67,;-2.88,6.67,;-3.65,8,;-5.19,5.34,;-4.42,4,;-2.88,4,;-5.19,2.67,;-4.79,1.18,;-6.28,.78,;-6.68,2.27,;-6.28,-.76,;-4.94,-1.53,;-3.61,-.76,;-4.94,-3.07,;-3.61,-3.84,;-2.28,-3.07,;-.94,-3.84,;.39,-3.07,;1.72,-3.84,;2.12,-5.32,;3.61,-4.92,;4.94,-5.69,;6.28,-4.92,;7.61,-5.69,;7.61,-7.23,;8.94,-8,;10.28,-7.23,;11.61,-8,;12.95,-7.23,;12.95,-5.69,;11.61,-4.92,;10.28,-5.69,;8.94,-4.92,;3.21,-3.44,;-3.61,-5.38,;-2.28,-6.15,;-4.94,-6.15,;-7.61,.01,;-8.95,-.76,;-10.28,-1.53,;-11.61,-.76,;-12.95,-1.53,;-12.95,-3.07,;-11.61,-3.84,;-10.28,-3.07,)|

Structure