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Target
Integrin alpha-V/beta-3
Ligand
BDBM50411635
Substrate
n/a
Meas. Tech.
ChEMBL_464828 (CHEMBL948223)
IC50
27±n/a nM
Citation
 Seitz, W; Geneste, H; Backfisch, G; Delzer, J; Graef, C; Hornberger, W; Kling, A; Subkowski, T; Zimmermann, N Design and synthesis of novel potent and selective integrin alphanubeta3 antagonists--novel synthetic routes to isoquinolinone, benzoxazinone, and quinazolinone acetates. Bioorg Med Chem Lett 18:527-31 (2008) [PubMed]  Article 
Target
Name:
Integrin alpha-V/beta-3
Synonyms:
ITGAV/ITGB3 | Integrin beta-3/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:
MAFPPRRRLRLGPRGLPLLLSGLLLPLCRAFNLDVDSPAEYSGPEGSYFGFAVDFFVPSASSRMFLLVGAPKANTTQPGIVEGGQVLKCDWSSTRRCQPIEFDATGNRDYAKDDPLEFKSHQWFGASVRSKQDKILACAPLYHWRTEMKQEREPVGTCFLQDGTKTVEYAPCRSQDIDADGQGFCQGGFSIDFTKADRVLLGGPGSFYWQGQLISDQVAEIVSKYDPNVYSIKYNNQLATRTAQAIFDDSYLGYSVAVGDFNGDGIDDFVSGVPRAARTLGMVYIYDGKNMSSLYNFTGEQMAAYFGFSVAATDINGDDYADVFIGAPLFMDRGSDGKLQEVGQVSVSLQRASGDFQTTKLNGFEVFARFGSAIAPLGDLDQDGFNDIAIAAPYGGEDKKGIVYIFNGRSTGLNAVPSQILEGQWAARSMPPSFGYSMKGATDIDKNGYPDLIVGAFGVDRAILYRARPVITVNAGLEVYPSILNQDNKTCSLPGTALKVSCFNVRFCLKADGKGVLPRKLNFQVELLLDKLKQKGAIRRALFLYSRSPSHSKNMTISRGGLMQCEELIAYLRDESEFRDKLTPITIFMEYRLDYRTAADTTGLQPILNQFTPANISRQAHILLDCGEDNVCKPKLEVSVDSDQKKIYIGDDNPLTLIVKAQNQGEGAYEAELIVSIPLQADFIGVVRNNEALARLSCAFKTENQTRQVVCDLGNPMKAGTQLLAGLRFSVHQQSEMDTSVKFDLQIQSSNLFDKVSPVVSHKVDLAVLAAVEIRGVSSPDHVFLPIPNWEHKENPETEEDVGPVVQHIYELRNNGPSSFSKAMLHLQWPYKYNNNTLLYILHYDIDGPMNCTSDMEINPLRIKISSLQTTEKNDTVAGQGERDHLITKRDLALSEGDIHTLGCGVAQCLKIVCQVGRLDRGKSAILYVKSLLWTETFMNKENQNHSYSLKSSASFNVIEFPYKNLPIEDITNSTLVTTNVTWGIQPAPMPVPVWVIILAVLAGLLLLAVLVFVMYRMGFFKRVRPPQEEQEREQLQPHENGEGNSET
  
Component 2
Name:
Integrin beta-3
Synonyms:
CD_antigen=CD61 | GP3A | GPIIIa | ITB3_HUMAN | ITGB3 | Integrin alpha-V/beta-3/alpha-V/beta-5 | Platelet membrane glycoprotein IIIa
Type:
Protein
Mol. Mass.:
87038.91
Organism:
Homo sapiens (Human)
Description:
P05106
Residue:
788
Sequence:
MRARPRPRPLWATVLALGALAGVGVGGPNICTTRGVSSCQQCLAVSPMCAWCSDEALPLGSPRCDLKENLLKDNCAPESIEFPVSEARVLEDRPLSDKGSGDSSQVTQVSPQRIALRLRPDDSKNFSIQVRQVEDYPVDIYYLMDLSYSMKDDLWSIQNLGTKLATQMRKLTSNLRIGFGAFVDKPVSPYMYISPPEALENPCYDMKTTCLPMFGYKHVLTLTDQVTRFNEEVKKQSVSRNRDAPEGGFDAIMQATVCDEKIGWRNDASHLLVFTTDAKTHIALDGRLAGIVQPNDGQCHVGSDNHYSASTTMDYPSLGLMTEKLSQKNINLIFAVTENVVNLYQNYSELIPGTTVGVLSMDSSNVLQLIVDAYGKIRSKVELEVRDLPEELSLSFNATCLNNEVIPGLKSCMGLKIGDTVSFSIEAKVRGCPQEKEKSFTIKPVGFKDSLIVQVTFDCDCACQAQAEPNSHRCNNGNGTFECGVCRCGPGWLGSQCECSEEDYRPSQQDECSPREGQPVCSQRGECLCGQCVCHSSDFGKITGKYCECDDFSCVRYKGEMCSGHGQCSCGDCLCDSDWTGYYCNCTTRTDTCMSSNGLLCSGRGKCECGSCVCIQPGSYGDTCEKCPTCPDACTFKKECVECKKFDRGALHDENTCNRYCRDEIESVKELKDTGKDAVNCTYKNEDDCVVRFQYYEDSSGKSILYVVEEPECPKGPDILVVLLSVMGAILLIGLAALLIWKLLITIHDRKEFAKFEEERARAKWDTANNPLYKEATSTFTNITYRGT
  
Inhibitor
Name:
BDBM50411635
Synonyms:
CHEMBL255741
Type:
Small organic molecule
Emp. Form.:
C28H33N5O4
Mol. Mass.:
503.5927
SMILES:
OC(=O)CCC1CC(=O)N(CC(=O)NCC2CCC(CC2)Nc2nc3ccccc3[nH]2)c2ccccc12 |(-8.9,-27.63,;-7.55,-26.89,;-6.24,-27.69,;-7.52,-25.35,;-6.17,-24.61,;-6.13,-23.08,;-4.78,-22.31,;-4.78,-20.75,;-3.44,-19.99,;-6.12,-19.97,;-6.13,-18.43,;-4.8,-17.65,;-4.81,-16.11,;-3.46,-18.41,;-2.14,-17.62,;-.79,-18.37,;-.78,-19.91,;.56,-20.65,;1.89,-19.87,;1.86,-18.33,;.52,-17.57,;3.23,-20.62,;3.25,-22.16,;2.01,-23.1,;2.51,-24.54,;1.75,-25.88,;2.54,-27.21,;4.08,-27.19,;4.83,-25.85,;4.05,-24.52,;4.51,-23.05,;-7.46,-20.74,;-8.8,-19.98,;-10.13,-20.75,;-10.13,-22.3,;-8.8,-23.07,;-7.47,-22.3,)|
Structure:
Search PDB for entries with ligand similarity: