Reaction Details Report a problem with these data
Target
Integrin alpha-5/beta-1
Ligand
BDBM50030067
Substrate
n/a
Meas. Tech.
ChEMBL_217623 (CHEMBL820366)
IC50
5190±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-5/beta-1
Synonyms:
Fibronectin receptor alpha/beta | Fibronectin receptor beta/Integrin alpha5 | ITGA5/ITGB1
Type:
Enzyme
Mol. Mass.:
n/a
Description:
n/a
Components:
This complex has 2 components.
Component 1
Name:
Integrin alpha-5
Synonyms:
CD49 antigen-like family member E | CD49e antigen | FNRA | Fibrinogen receptor subunit alpha 5 beta 1 | Fibronectin receptor subunit alpha | ITA5_HUMAN | ITGA5 | Integrin alpha-5 precursor | Integrin alpha-F | VLA-5
Type:
Single-pass type I membrane protein
Mol. Mass.:
114523.00
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
1049
Sequence:
MGSRTPESPLHAVQLRWGPRRRPPLLPLLLLLLPPPPRVGGFNLDAEAPAVLSGPPGSFFGFSVEFYRPGTDGVSVLVGAPKANTSQPGVLQGGAVYLCPWGASPTQCTPIEFDSKGSRLLESSLSSSEGEEPVEYKSLQWFGATVRAHGSSILACAPLYSWRTEKEPLSDPVGTCYLSTDNFTRILEYAPCRSDFSWAAGQGYCQGGFSAEFTKTGRVVLGGPGSYFWQGQILSATQEQIAESYYPEYLINLVQGQLQTRQASSIYDDSYLGYSVAVGEFSGDDTEDFVAGVPKGNLTYGYVTILNGSDIRSLYNFSGEQMASYFGYAVAATDVNGDGLDDLLVGAPLLMDRTPDGRPQEVGRVYVYLQHPAGIEPTPTLTLTGHDEFGRFGSSLTPLGDLDQDGYNDVAIGAPFGGETQQGVVFVFPGGPGGLGSKPSQVLQPLWAASHTPDFFGSALRGGRDLDGNGYPDLIVGSFGVDKAVVYRGRPIVSASASLTIFPAMFNPEERSCSLEGNPVACINLSFCLNASGKHVADSIGFTVELQLDWQKQKGGVRRALFLASRQATLTQTLLIQNGAREDCREMKIYLRNESEFRDKLSPIHIALNFSLDPQAPVDSHGLRPALHYQSKSRIEDKAQILLDCGEDNICVPDLQLEVFGEQNHVYLGDKNALNLTFHAQNVGEGGAYEAELRVTAPPEAEYSGLVRHPGNFSSLSCDYFAVNQSRLLVCDLGNPMKAGASLWGGLRFTVPHLRDTKKTIQFDFQILSKNLNNSQSDVVSFRLSVEAQAQVTLNGVSKPEAVLFPVSDWHPRDQPQKEEDLGPAVHHVYELINQGPSSISQGVLELSCPQALEGQQLLYVTRVTGLNCTTNHPINPKGLELDPEGSLHHQQKREAPSRSSASSGPQILKCPEAECFRLRCELGPLHQQESQSLQLHFRVWAKTFLQREHQPFSLQCEAVYKALKMPYRILPRQLPQKERQVATAVQWTKAEGSYGVPLWIIILAILFGLLLLGLLIYILYKLGFFKRSLPYGTAMEKAQLKPPATSDA
  
Component 2
Name:
Integrin beta-1
Synonyms:
CD_antigen=CD29 | FNRB | Fibronectin receptor beta | Fibronectin receptor subunit beta | GPIIA | ITB1_HUMAN | ITGB1 | Integrin Glycoprotein IIa | MDF2 | MSK12
Type:
Enzyme
Mol. Mass.:
88400.38
Organism:
Homo sapiens (Human)
Description:
P05556
Residue:
798
Sequence:
MNLQPIFWIGLISSVCCVFAQTDENRCLKANAKSCGECIQAGPNCGWCTNSTFLQEGMPTSARCDDLEALKKKGCPPDDIENPRGSKDIKKNKNVTNRSKGTAEKLKPEDITQIQPQQLVLRLRSGEPQTFTLKFKRAEDYPIDLYYLMDLSYSMKDDLENVKSLGTDLMNEMRRITSDFRIGFGSFVEKTVMPYISTTPAKLRNPCTSEQNCTSPFSYKNVLSLTNKGEVFNELVGKQRISGNLDSPEGGFDAIMQVAVCGSLIGWRNVTRLLVFSTDAGFHFAGDGKLGGIVLPNDGQCHLENNMYTMSHYYDYPSIAHLVQKLSENNIQTIFAVTEEFQPVYKELKNLIPKSAVGTLSANSSNVIQLIIDAYNSLSSEVILENGKLSEGVTISYKSYCKNGVNGTGENGRKCSNISIGDEVQFEISITSNKCPKKDSDSFKIRPLGFTEEVEVILQYICECECQSEGIPESPKCHEGNGTFECGACRCNEGRVGRHCECSTDEVNSEDMDAYCRKENSSEICSNNGECVCGQCVCRKRDNTNEIYSGKFCECDNFNCDRSNGLICGGNGVCKCRVCECNPNYTGSACDCSLDTSTCEASNGQICNGRGICECGVCKCTDPKFQGQTCEMCQTCLGVCAEHKECVQCRAFNKGEKKDTCTQECSYFNITKVESRDKLPQPVQPDPVSHCKEKDVDDCWFYFTYSVNGNNEVMVHVVENPECPTGPDIIPIVAGVVAGIVLIGLALLLIWKLLMIIHDRREFAKFEKEKMNAKWDTGENPIYKSAVTTVVNPKYEGK
  
Inhibitor
Name:
BDBM50030067
Synonyms:
CHEMBL2371554 | R(Pmc)-G-H-R-G-D-L-R-C-R
Type:
Small organic molecule
Emp. Form.:
C55H95N25O14S2
Mol. Mass.:
1394.632
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(CCCCC2)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:67.84,31.31,4.3,45.46,wD:8.8,85.87,56.57,71.73,20.20,(16.96,-15.73,;16.78,-17.24,;18,-18.19,;15.35,-17.85,;14.12,-16.91,;13.09,-18.03,;11.88,-19,;12.72,-20.29,;10.51,-19.73,;11.14,-21.15,;12.67,-21.32,;13.58,-20.07,;13.27,-22.74,;9.07,-20.22,;7.53,-20.45,;7.65,-21.99,;5.99,-20.45,;4.48,-20.17,;3.04,-19.63,;2.38,-21.01,;1.7,-18.85,;.82,-20.13,;1.48,-21.52,;.61,-22.78,;1.26,-24.18,;.37,-25.44,;1.03,-26.84,;-1.16,-25.31,;.52,-17.87,;-.48,-16.71,;-1.72,-17.59,;-1.26,-15.39,;-2.65,-16.05,;-2.76,-17.59,;-1.58,-18.57,;-2.17,-20.01,;-3.7,-19.91,;-4.08,-18.41,;-1.82,-13.95,;-2.13,-12.42,;-3.65,-12.61,;-2.17,-10.88,;-1.95,-9.37,;-1.48,-7.9,;-2.91,-7.3,;-.76,-6.53,;-2.07,-5.71,;.16,-5.32,;1.29,-4.26,;2.59,-3.41,;3.99,-2.8,;5.5,-2.43,;5.25,-.91,;7.03,-2.31,;8.55,-2.48,;8.85,-.96,;10.04,-2.9,;10.57,-1.44,;11.44,-3.54,;10.67,-2.21,;11.46,-.88,;12.99,-.89,;13.75,-2.22,;12.98,-3.55,;12.7,-4.43,;13.81,-5.5,;14.7,-6.76,;15.37,-8.14,;15.81,-9.6,;15.98,-11.14,;17.52,-11.12,;15.89,-12.68,;17.43,-12.91,;18.68,-12.18,;19.87,-13.17,;21.32,-12.63,;22.5,-13.61,;23.94,-13.09,;22.24,-15.12,;15.56,-14.19,;14.96,-15.61,;16.31,-16.31,;16.81,-7.58,;18.01,-8.55,;17.05,-6.05,;18.5,-5.5,;19.69,-6.48,;21.13,-5.92,;22.33,-6.89,;23.76,-6.33,;24.96,-7.3,;26.39,-6.74,;24.72,-8.83,;18.72,-3.98,;20.17,-3.43,;17.54,-3.01,)|
Structure:
Search PDB for entries with ligand similarity: