Reaction Details Report a problem with these data
Target
Integrin alpha-V/beta-1
Ligand
BDBM472691
Substrate
n/a
Meas. Tech.
Cell adhesion assay to SW480
IC50
>10000±n/a nM
Citation
 Sheppard, D; Sundaram, A; Degrado, WF; Jo, H; McIntosh, J Inhibitors of integrin alpha 5 beta 1 and methods of use US Patent  US10836720 Publication Date 11/17/2020 
Target
Name:
Integrin alpha-V/beta-1
Synonyms:
Fibronectin receptor beta/Vitronectin receptor alpha | ITGAV/ITGB1 | Integrin alpha-V/beta-1
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-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:
BDBM472691
Synonyms:
US10836720, HIJ-1203
Type:
Small organic molecule
Emp. Form.:
C32H39N9O7S
Mol. Mass.:
693.773
SMILES:
OC(=O)[C@H](CNC(=O)CNC(=O)c1cccc(NC2=NCCN2C2=NCCN2)c1)NC(=O)C1C2CCC(CC2)N1S(=O)(=O)c1ccccc1 |r,w:32.34,wD:3.31,t:18,24,TLB:40:39:34.35:37.38,TEB:30:32:34.35:37.38,(.78,5.37,;.21,3.94,;1.16,2.73,;-1.32,3.72,;-1.89,2.29,;-.94,1.08,;-1.51,-.35,;-3.03,-.57,;-.56,-1.56,;-1.13,-2.99,;-.17,-4.2,;1.35,-3.98,;-.75,-5.63,;-2.27,-5.85,;-2.84,-7.28,;-1.89,-8.49,;-.36,-8.27,;.59,-9.48,;.02,-10.91,;-1.48,-11.29,;-1.58,-12.83,;-.15,-13.4,;.84,-12.21,;2.38,-12.32,;3.36,-11.13,;4.79,-11.7,;4.69,-13.24,;3.2,-13.62,;.21,-6.84,;-2.27,4.93,;-1.7,6.36,;-.18,6.58,;-2.65,7.57,;-4.05,8.22,;-3.79,10.15,;-4.25,11.29,;-4.32,9.61,;-5.82,8.96,;-5.62,7.55,;-2.94,8.99,;-1.73,9.95,;-.77,8.75,;-2.69,11.16,;-.53,10.91,;-.76,12.43,;.45,13.39,;1.88,12.83,;2.11,11.31,;.9,10.35,)|
Structure:
Search PDB for entries with ligand similarity: