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Target
Integrin alpha-5/beta-1 [T112H]
Ligand
BDBM300926
Substrate
n/a
Meas. Tech.
Cell Adhesion Assay
IC50
505±n/a nM
Citation
 DeGrado, WF; Sheppard, D; Jo, H; Reed, NI; Tang, Y Anti-alphavbeta1 integrin compounds and methods US Patent  US10131658 Publication Date 11/20/2018 
Target
Name:
Integrin alpha-5/beta-1 [T112H]
Synonyms:
Integrin alpha5beta1
Type:
Protein Complex
Mol. Mass.:
n/a
Description:
Transfected K562 cell.
Components:
This complex has 2 components.
Component 1
Name:
Integrin beta-1 [T112H]
Synonyms:
CD29 antigen | FNRB | Fibronectin receptor subunit beta | ITB1_HUMAN | ITGB1 | Integrin VLA-4 subunit beta | Integrin beta1 | MDF2 | MSK12
Type:
Membrane Protein
Mol. Mass.:
88450.95
Organism:
Homo sapiens (Human)
Description:
P05556[T112H]
Residue:
798
Sequence:
MNLQPIFWIGLISSVCCVFAQTDENRCLKANAKSCGECIQAGPNCGWCTNSTFLQEGMPTSARCDDLEALKKKGCPPDDIENPRGSKDIKKNKNVTNRSKGTAEKLKPEDIHQIQPQQLVLRLRSGEPQTFTLKFKRAEDYPIDLYYLMDLSYSMKDDLENVKSLGTDLMNEMRRITSDFRIGFGSFVEKTVMPYISTTPAKLRNPCTSEQNCTTPFSYKNVLSLTNKGEVFNELVGKQRISGNLDSPEGGFDAIMQVAVCGSLIGWRNVTRLLVFSTDAGFHFAGDGKLGGIVLPNDGQCHLENNMYTMSHYYDYPSIAHLVQKLSENNIQTIFAVTEEFQPVYKELKNLIPKSAVGTLSANSSNVIQLIIDAYNSLSSEVILENGKLSEGVTISYKSYCKNGVNGTGENGRKCSNISIGDEVQFEISITSNKCPKKDSDSFKIRPLGFTEEVEVILQYICECECQSEGIPESPKCHEGNGTFECGACRCNEGRVGRHCECSTDEVNSEDMDAYCRKENSSEICSNNGECVCGQCVCRKRDNTNEIYSGKFCECDNFNCDRSNGLICGGNGVCKCRVCECNPNYTGSACDCSLDTSTCEASNGQICNGRGICECGVCKCTDPKFQGQTCEMCQTCLGVCAEHKECVQCRAFNKGEKKDTCTQECSYFNITKVESRDKLPQPVQPDPVSHCKEKDVDDCWFYFTYSVNGNNEVMVHVVENPECPTGPDIIPIVAGVVAGIVLIGLALLLIWKLLMIIHDRREFAKFEKEKMNAKWDTGENPIYKSAVTTVVNPKYEGK
  
Component 2
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
  
Inhibitor
Name:
BDBM300926
Synonyms:
US10131658, Compound 196
Type:
Small organic molecule
Emp. Form.:
C58H72N10O13S3
Mol. Mass.:
1213.446
SMILES:
CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)N[C@@H](CCNC(N)=N)C(=O)Nc3ccc(C[C@H](NC(=O)C4CCCN4S(=O)(=O)c4ccccc4)C(O)=O)cc3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wD:47.48,32.32,(22.64,-14.99,;23.41,-13.65,;22.64,-12.32,;23.41,-10.98,;22.64,-9.65,;21.1,-12.32,;20.33,-10.98,;18.79,-10.98,;18.02,-12.32,;16.48,-12.32,;15.71,-10.98,;16.48,-9.65,;15.71,-8.32,;14.17,-8.32,;13.4,-9.65,;14.17,-10.98,;13.4,-12.32,;11.86,-12.32,;12.63,-10.98,;13.4,-13.86,;13.4,-6.98,;12.63,-8.32,;14.94,-6.98,;12.63,-5.65,;11.09,-5.65,;10.32,-4.32,;8.78,-4.32,;8.01,-2.98,;6.47,-2.98,;5.7,-1.65,;6.47,-.31,;4.16,-1.65,;3.07,-.56,;3.47,.93,;4.95,1.33,;5.35,2.81,;6.84,3.21,;7.24,4.7,;7.93,2.12,;1.58,-.96,;1.18,-2.45,;.49,.13,;-1,-.27,;-1.39,-1.75,;-2.88,-2.15,;-3.97,-1.06,;-5.46,-1.46,;-6.55,-.37,;-8.03,-.77,;-9.12,.32,;-8.73,1.8,;-10.61,-.08,;-11.09,-1.55,;-12.63,-1.55,;-13.1,-.08,;-11.86,.82,;-11.86,2.36,;-10.32,2.36,;-13.4,2.36,;-11.86,3.9,;-10.52,4.67,;-10.52,6.21,;-11.86,6.98,;-13.19,6.21,;-13.19,4.67,;-6.15,1.11,;-4.66,1.51,;-7.24,2.2,;-3.57,.42,;-2.08,.82,;15.71,-13.65,;14.17,-13.65,;13.4,-14.98,;14.17,-16.32,;15.71,-16.32,;16.48,-14.99,;18.02,-14.99,;18.79,-13.65,;20.33,-13.65,;13.4,-17.65,;11.86,-17.65,;11.09,-18.99,;14.17,-18.99,;13.4,-20.32,)|
Structure:
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