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Target
Integrin alpha-V/beta-3
Ligand
BDBM50187746
Substrate
n/a
Meas. Tech.
ChEMBL_362085 (CHEMBL863123)
IC50
880±n/a nM
Citation
 Del Gatto, A; Zaccaro, L; Grieco, P; Novellino, E; Zannetti, A; Del Vecchio, S; Iommelli, F; Salvatore, M; Pedone, C; Saviano, M Novel and selective alpha(v)beta3 receptor peptide antagonist: design, synthesis, and biological behavior. J Med Chem 49:3416-20 (2006) [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:
BDBM50187746
Synonyms:
CHEMBL384337 | RGDechi
Type:
Small organic molecule
Emp. Form.:
C84H134N30O29S
Mol. Mass.:
2060.211
SMILES:
CSCCC(NC(=O)CCC1NC(=O)C(CC(O)=O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC1=O)C(=O)NC(CC(O)=O)C(=O)NC(CC(O)=O)C(=O)N1CCCC1C(=O)NCC(=O)NC(N)=NCCC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O |w:78.80,wU:87.88,98.101,112.115,128.133,132.137,137.141,138.144,wD:82.84,102.104,(12.5,-20.54,;10.97,-20.36,;10.36,-18.94,;8.83,-18.76,;8.22,-17.35,;6.69,-17.17,;5.77,-18.4,;6.38,-19.82,;4.24,-18.22,;3.32,-19.46,;1.79,-19.28,;1.29,-20.73,;.26,-21.87,;1.15,-23.13,;-1.16,-22.49,;-.86,-24,;-2.01,-25.01,;-1.71,-26.52,;-3.47,-24.52,;-2.56,-21.84,;-4.1,-21.83,;-5.02,-23.06,;-5.11,-20.67,;-5.56,-19.2,;-5.4,-17.67,;-6.86,-17.18,;-4.61,-16.35,;-5.74,-15.31,;-5.41,-13.8,;-6.54,-12.76,;-6.21,-11.26,;-7.34,-10.21,;-7,-8.71,;-8.81,-10.68,;-3.1,-16.04,;-1.85,-15.15,;-1.83,-13.61,;-.34,-15.49,;.3,-14.09,;-.59,-12.84,;.05,-11.43,;-.84,-10.18,;-.81,-8.85,;.41,-16.83,;1.65,-17.75,;3.12,-17.29,;9.14,-16.11,;8.53,-14.7,;10.67,-16.29,;11.45,-14.96,;10.69,-13.62,;11.47,-12.3,;10.71,-10.96,;13.01,-12.31,;12.99,-14.98,;13.75,-16.32,;13.77,-13.65,;15.31,-13.66,;16.07,-15,;17.61,-15.01,;18.37,-16.35,;18.39,-13.69,;16.09,-12.33,;17.63,-12.35,;15.33,-10.99,;13.79,-10.82,;13.49,-9.31,;14.83,-8.55,;15.96,-9.59,;17.47,-9.28,;17.95,-7.82,;18.49,-10.43,;20,-10.12,;21.03,-11.27,;20.54,-12.73,;22.53,-10.96,;22.51,-9.42,;21.17,-8.66,;23.83,-8.63,;25.18,-9.39,;26.5,-8.6,;27.84,-9.35,;29.17,-8.57,;29.15,-7.03,;30.51,-9.32,;30.53,-10.86,;31.83,-8.54,;33.18,-9.29,;34.5,-8.51,;34.48,-6.97,;35.81,-6.18,;33.14,-6.21,;33.2,-10.83,;31.87,-11.62,;34.53,-11.59,;35.93,-10.94,;36.98,-12.07,;36.22,-13.42,;34.72,-13.11,;33.59,-14.16,;32.12,-13.7,;33.92,-15.66,;32.85,-16.76,;31.35,-16.38,;30.27,-17.48,;30.53,-19,;29.17,-19.71,;28.07,-18.64,;28.75,-17.26,;33.26,-18.25,;34.75,-18.63,;32.18,-19.34,;32.6,-20.83,;34.1,-21.21,;34.51,-22.69,;35.99,-23.08,;36.41,-24.56,;37.91,-24.94,;31.52,-21.93,;30.03,-21.55,;31.94,-23.41,;30.86,-24.51,;31.27,-26,;32.77,-26.38,;30.2,-27.1,;30.46,-28.62,;29.09,-29.33,;28,-28.25,;28.67,-26.87,;27.97,-25.51,;28.72,-24.17,;26.43,-25.53,;25.67,-26.87,;26.46,-28.19,;24.13,-26.89,;23.35,-25.56,;23.38,-28.23,;21.84,-28.24,;21.08,-29.59,;21.87,-30.92,;19.54,-29.61,;21.05,-26.92,;21.81,-25.58,;19.51,-26.94,)|
Structure:
Search PDB for entries with ligand similarity: