Reaction Details Report a problem with these data
Target
Integrin alpha-V
Ligand
BDBM50265535
Substrate
n/a
Meas. Tech.
ChEMBL_559860 (CHEMBL1021541)
IC50
85.45±n/a nM
Citation
 Liu, Z; Yan, Y; Chin, FT; Wang, F; Chen, X Dual integrin and gastrin-releasing peptide receptor targeted tumor imaging using 18F-labeled PEGylated RGD-bombesin heterodimer 18F-FB-PEG3-Glu-RGD-BBN. J Med Chem 52:425-32 (2009) [PubMed]  Article 
Target
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
  
Inhibitor
Name:
BDBM50265535
Synonyms:
2-((2R,8R,11R,14S)-11-((5R,8S,11R,17R,20S,23R,26S)-11-((1H-imidazol-4-yl)methyl)-23-((1H-indol-3-yl)methyl)-26-(3-amino-3-oxopropyl)-38-(2-(2-(2-(2-aminoethoxy)ethoxy)ethoxy)acetamido)-5-carbamoyl-8-isobutyl-17-isopropyl-20-methyl-7,10,13,16,19,22,25,28,35,39-decaoxo-2-thia-6,9,12,15,18,21,24,27,34,40-decaazatetratetracontan-44-yl)-8-(3-guanidinopropyl)-14-(4-hydroxybenzyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)acetic acid | CHEMBL499998
Type:
Small organic molecule
Emp. Form.:
C89H137N25O24S
Mol. Mass.:
1973.258
SMILES:
CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCNC(=O)CCC(NC(=O)COCCOCCOCCN)C(=O)NCCCC[C@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(C)C)C(N)=O |r,wU:30.31,94.96,34.35,8.12,39.52,16.23,113.116,98.101,4.4,53.61,wD:121.124,(35.5,-40.13,;36.83,-39.36,;36.83,-37.82,;38.16,-37.05,;38.16,-35.51,;36.83,-34.74,;35.5,-35.51,;35.5,-37.05,;34.16,-34.74,;34.16,-33.2,;35.5,-32.43,;35.5,-30.89,;36.83,-33.2,;32.83,-35.51,;31.49,-34.74,;31.49,-33.2,;30.16,-35.51,;30.16,-37.05,;29.38,-38.37,;29.86,-39.84,;28.61,-40.74,;27.37,-39.84,;27.84,-38.38,;28.83,-34.74,;27.49,-35.51,;27.49,-37.05,;26.16,-34.74,;24.83,-35.51,;23.49,-34.74,;23.49,-33.2,;22.16,-35.51,;20.83,-34.74,;19.49,-35.51,;19.49,-37.05,;18.16,-34.74,;18.16,-33.2,;16.82,-35.51,;15.49,-34.74,;15.49,-33.2,;14.16,-35.51,;14.16,-37.05,;13.25,-38.29,;11.72,-38.29,;11.24,-39.75,;12.48,-40.66,;12.64,-42.18,;14.04,-42.81,;15.28,-41.9,;15.12,-40.38,;13.73,-39.76,;12.82,-34.74,;11.49,-35.51,;11.49,-37.05,;10.16,-34.74,;10.16,-33.2,;11.49,-32.43,;11.49,-30.89,;12.82,-30.12,;10.16,-30.12,;8.82,-35.51,;7.49,-34.74,;7.49,-33.2,;6.15,-35.51,;4.82,-34.74,;4.82,-33.2,;3.49,-32.43,;3.49,-30.89,;4.82,-30.12,;4.82,-28.58,;6.15,-27.81,;3.49,-27.81,;2.15,-28.58,;.82,-27.81,;.82,-26.27,;2.15,-25.5,;3.49,-26.27,;2.15,-23.96,;3.49,-23.19,;4.82,-23.96,;6.15,-23.19,;7.49,-23.96,;8.82,-23.19,;10.16,-23.96,;11.49,-23.19,;12.82,-23.96,;14.16,-23.19,;15.49,-23.96,;-.51,-28.58,;-1.85,-27.81,;-.51,-30.12,;-1.85,-30.89,;-1.85,-32.43,;-3.18,-33.2,;-3.18,-34.74,;-4.51,-35.51,;-3.76,-36.85,;-2.22,-36.86,;-1.43,-35.54,;-1.46,-38.2,;.08,-38.22,;.83,-39.56,;2.37,-39.58,;3.13,-40.92,;4.67,-40.93,;5.43,-42.27,;5.45,-39.61,;-2.25,-39.53,;-1.49,-40.87,;.05,-40.89,;-2.27,-42.2,;-3.81,-42.18,;-4.6,-43.51,;-3.84,-44.85,;-6.14,-43.49,;-6.92,-44.82,;-8.46,-44.8,;-9.24,-46.13,;-9.22,-43.46,;-6.89,-42.15,;-8.2,-39.11,;-9.54,-39.87,;-8.18,-37.57,;-9.51,-36.79,;-9.5,-35.25,;-8.16,-34.49,;-8.15,-32.96,;-9.47,-32.17,;-9.46,-30.63,;-10.82,-32.94,;-10.83,-34.48,;-6.84,-36.82,;-6.06,-35.49,;-6.82,-34.15,;22.16,-37.05,;20.83,-37.82,;23.49,-37.82,;39.5,-34.74,;40.83,-35.51,;39.5,-33.2,)|
Structure:
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