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Target
Integrin alpha-IIb/beta-3
Ligand
BDBM50030056
Substrate
n/a
Meas. Tech.
ChEMBL_217152 (CHEMBL824581)
IC50
1200±n/a nM
Citation
 Cheng, S; Craig, WS; Mullen, D; Tschopp, JF; Dixon, D; Pierschbacher, MD Design and synthesis of novel cyclic RGD-containing peptides as highly potent and selective integrin alpha IIb beta 3 antagonists. J Med Chem 37:1-8 (1994) [PubMed]  Article 
Target
Name:
Integrin alpha-IIb/beta-3
Synonyms:
Glycoprotein IIb/IIIa
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of EBI is 30109
Components:
This complex has 2 components.
Component 1
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
  
Component 2
Name:
Integrin alpha-IIb
Synonyms:
CD_antigen=CD41 | GP2B | GPIIb | GPalpha IIb | Glycoprotein IIb | ITA2B_HUMAN | ITGA2B | ITGAB | Integrin alpha-IIb heavy chain | Integrin alpha-IIb light chain, form 1 | Integrin alpha-IIb light chain, form 2 | Integrin alpha-IIb/beta-3 | Integrin alpha-V/beta-3 and alpha-IIb/beta 3 | Platelet membrane glycoprotein IIb
Type:
Protein
Mol. Mass.:
113354.85
Organism:
Homo sapiens (Human)
Description:
P08514
Residue:
1039
Sequence:
MARALCPLQALWLLEWVLLLLGPCAAPPAWALNLDPVQLTFYAGPNGSQFGFSLDFHKDSHGRVAIVVGAPRTLGPSQEETGGVFLCPWRAEGGQCPSLLFDLRDETRNVGSQTLQTFKARQGLGASVVSWSDVIVACAPWQHWNVLEKTEEAEKTPVGSCFLAQPESGRRAEYSPCRGNTLSRIYVENDFSWDKRYCEAGFSSVVTQAGELVLGAPGGYYFLGLLAQAPVADIFSSYRPGILLWHVSSQSLSFDSSNPEYFDGYWGYSVAVGEFDGDLNTTEYVVGAPTWSWTLGAVEILDSYYQRLHRLRGEQMASYFGHSVAVTDVNGDGRHDLLVGAPLYMESRADRKLAEVGRVYLFLQPRGPHALGAPSLLLTGTQLYGRFGSAIAPLGDLDRDGYNDIAVAAPYGGPSGRGQVLVFLGQSEGLRSRPSQVLDSPFPTGSAFGFSLRGAVDIDDNGYPDLIVGAYGANQVAVYRAQPVVKASVQLLVQDSLNPAVKSCVLPQTKTPVSCFNIQMCVGATGHNIPQKLSLNAELQLDRQKPRQGRRVLLLGSQQAGTTLNLDLGGKHSPICHTTMAFLRDEADFRDKLSPIVLSLNVSLPPTEAGMAPAVVLHGDTHVQEQTRIVLDCGEDDVCVPQLQLTASVTGSPLLVGADNVLELQMDAANEGEGAYEAELAVHLPQGAHYMRALSNVEGFERLICNQKKENETRVVLCELGNPMKKNAQIGIAMLVSVGNLEEAGESVSFQLQIRSKNSQNPNSKIVLLDVPVRAEAQVELRGNSFPASLVVAAEEGEREQNSLDSWGPKVEHTYELHNNGPGTVNGLHLSIHLPGQSQPSDLLYILDIQPQGGLQCFPQPPVNPLKVDWGLPIPSPSPIHPAHHKRDRRQIFLPEPEQPSRLQDPVLVSCDSAPCTVVQCDLQEMARGQRAMVTVLAFLWLPSLYQRPLDQFVLQSHAWFNVSSLPYAVPPLSLPRGEAQVWTQLLRALEERAIPIWWVLVGVLGGLLLLTILVLAMWKVGFFKRNRPPLEEDDEEGE
  
Inhibitor
Name:
BDBM50030056
Synonyms:
CHEMBL2371500 | R(Tmc)-G-H-R-G-D-L-R-C-R
Type:
Small organic molecule
Emp. Form.:
C54H93N25O14S2
Mol. Mass.:
1380.605
SMILES:
CC(C)C[C@H]1NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)NC(=O)[C@H](N)C2(CCCC2)SSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |wU:66.83,31.31,4.3,45.46,wD:8.8,84.86,56.57,70.72,20.20,(17.54,-15.06,;16.31,-14.11,;16.52,-12.59,;14.89,-14.72,;13.67,-13.78,;12.63,-14.91,;11.43,-15.87,;12.28,-17.17,;10.08,-16.61,;10.69,-18.02,;12.22,-18.18,;13.13,-16.94,;12.83,-19.61,;8.61,-17.09,;7.1,-17.33,;7.21,-18.87,;5.54,-17.31,;4.04,-17.04,;2.6,-16.5,;1.93,-17.89,;1.27,-15.72,;.38,-17,;1.02,-18.39,;.15,-19.65,;.8,-21.05,;-.07,-22.31,;.58,-23.7,;-1.6,-22.18,;.08,-14.74,;-.92,-13.57,;-2.18,-14.46,;-1.72,-12.26,;-3.1,-12.93,;-3.21,-14.46,;-2.03,-15.44,;-2.6,-16.89,;-4.14,-16.78,;-4.51,-15.28,;-2.27,-10.82,;-2.57,-9.3,;-4.1,-9.48,;-2.62,-7.76,;-2.4,-6.24,;-1.94,-4.78,;-3.34,-4.17,;-1.22,-3.41,;-2.51,-2.58,;-.29,-2.19,;.84,-1.14,;2.14,-.28,;3.54,.33,;5.04,.7,;4.8,2.22,;6.58,.81,;8.11,.64,;8.39,2.16,;9.6,.23,;10.13,1.68,;10.98,-.41,;10.35,.99,;11.5,2.02,;12.83,1.25,;12.52,-.25,;12.26,-1.3,;13.35,-2.38,;14.24,-3.63,;14.93,-5,;15.35,-6.49,;15.52,-8.02,;17.06,-7.98,;15.44,-9.56,;16.96,-9.78,;18.35,-9.15,;19.35,-10.32,;20.85,-10,;21.89,-11.17,;23.39,-10.87,;21.37,-12.63,;15.09,-11.06,;14.5,-12.48,;15.87,-13.19,;16.35,-4.47,;17.55,-5.43,;16.59,-2.93,;18.04,-2.38,;19.24,-3.36,;20.66,-2.8,;21.87,-3.76,;23.31,-3.21,;24.5,-4.17,;25.94,-3.62,;24.26,-5.71,;18.28,-.86,;19.7,-.3,;17.07,.1,)|
Structure:
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