Ki Summary

Reaction Details

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Target

Integrin alpha-V

Ligand

BDBM50260253

Substrate

n/a

Meas. Tech.

ChEMBL_504851 (CHEMBL983998)

IC50

38200±n/a nM

Citation

DiCara, D; Rapisarda, C; Sutcliffe, JL; Violette, SM; Weinreb, PH; Hart, IR; Howard, MJ; Marshall, JF Structure-function analysis of Arg-Gly-Asp helix motifs in alpha v beta 6 integrin ligands. J Biol Chem 282:9657-65 (2007) [PubMed] Article

More Info.:

Get all data from this article, Assay Method

Target

Name:

Integrin alpha-V

Synonyms:

Type:

PROTEIN

Mol. Mass.:

116024.92

Organism:

Homo sapiens (Human)

Description:

ChEMBL_582336

Residue:

1048

Sequence:

MAFPPRRRLRLGPRGLPLLLSGLLLPLCRAFNLDVDSPAEYSGPEGSYFGFAVDFFVPSASSRMFLLVGAPKANTTQPGIVEGGQVLKCDWSSTRRCQPIEFDATGNRDYAKDDPLEFKSHQWFGASVRSKQDKILACAPLYHWRTEMKQEREPVGTCFLQDGTKTVEYAPCRSQDIDADGQGFCQGGFSIDFTKADRVLLGGPGSFYWQGQLISDQVAEIVSKYDPNVYSIKYNNQLATRTAQAIFDDSYLGYSVAVGDFNGDGIDDFVSGVPRAARTLGMVYIYDGKNMSSLYNFTGEQMAAYFGFSVAATDINGDDYADVFIGAPLFMDRGSDGKLQEVGQVSVSLQRASGDFQTTKLNGFEVFARFGSAIAPLGDLDQDGFNDIAIAAPYGGEDKKGIVYIFNGRSTGLNAVPSQILEGQWAARSMPPSFGYSMKGATDIDKNGYPDLIVGAFGVDRAILYRARPVITVNAGLEVYPSILNQDNKTCSLPGTALKVSCFNVRFCLKADGKGVLPRKLNFQVELLLDKLKQKGAIRRALFLYSRSPSHSKNMTISRGGLMQCEELIAYLRDESEFRDKLTPITIFMEYRLDYRTAADTTGLQPILNQFTPANISRQAHILLDCGEDNVCKPKLEVSVDSDQKKIYIGDDNPLTLIVKAQNQGEGAYEAELIVSIPLQADFIGVVRNNEALARLSCAFKTENQTRQVVCDLGNPMKAGTQLLAGLRFSVHQQSEMDTSVKFDLQIQSSNLFDKVSPVVSHKVDLAVLAAVEIRGVSSPDHVFLPIPNWEHKENPETEEDVGPVVQHIYELRNNGPSSFSKAMLHLQWPYKYNNNTLLYILHYDIDGPMNCTSDMEINPLRIKISSLQTTEKNDTVAGQGERDHLITKRDLALSEGDIHTLGCGVAQCLKIVCQVGRLDRGKSAILYVKSLLWTETFMNKENQNHSYSLKSSASFNVIEFPYKNLPIEDITNSTLVTTNVTWGIQPAPMPVPVWVIILAVLAGLLLLAVLVFVMYRMGFFKRVRPPQEEQEREQLQPHENGEGNSET

Inhibitor

Name:

BDBM50260253

Synonyms:

CHEMBL507780 | YTASARGDLAHLTTTHARHL

Type:

Small organic molecule

Emp. Form.:

C94H150N32O29

Mol. Mass.:

2192.3938

SMILES:

CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(O)=O |r,wU:130.133,121.124,110.113,79.86,64.73,52.54,143.148,44.46,149.154,29.30,8.15,wD:126.129,140.145,115.120,99.109,87.94,74.77,56.62,48.50,146.151,34.42,18.26,4.4,(38.99,-4.2,;38.99,-2.66,;40.33,-1.89,;37.66,-1.89,;37.66,-.35,;36.33,.42,;34.99,-.35,;34.99,-1.89,;33.66,.42,;33.66,1.96,;34.99,2.73,;36.4,2.09,;37.43,3.25,;36.66,4.58,;35.15,4.26,;32.32,-.35,;30.98,.42,;30.98,1.96,;29.66,-.35,;29.66,-1.89,;30.98,-2.66,;30.98,-4.2,;32.32,-4.97,;32.32,-6.51,;30.98,-7.28,;33.66,-7.28,;28.33,.42,;26.99,-.35,;26.99,-1.89,;25.66,.42,;25.66,1.96,;24.32,-.35,;22.98,.42,;22.98,1.96,;21.65,-.35,;21.65,-1.89,;22.98,-2.66,;24.39,-2.05,;25.43,-3.18,;24.65,-4.51,;23.15,-4.2,;20.32,.42,;18.99,-.35,;18.99,-1.89,;17.66,.42,;16.32,-.35,;14.98,.42,;14.98,1.96,;13.65,-.35,;12.32,.42,;10.99,-.35,;10.99,-1.89,;9.66,.42,;8.32,-.35,;6.98,.42,;6.98,1.96,;5.65,-.35,;5.65,-1.89,;6.98,-2.66,;6.98,-4.2,;8.32,-1.89,;4.32,.42,;2.98,-.35,;2.98,-1.89,;1.65,.42,;1.65,1.96,;2.98,2.73,;4.39,2.09,;5.42,3.25,;4.65,4.58,;3.14,4.26,;.31,-.35,;-1.02,.42,;-1.02,1.96,;-2.35,-.35,;-2.35,-1.89,;-3.68,.42,;-5.02,-.35,;-5.02,-1.89,;-6.35,.42,;-6.35,1.96,;-5.02,2.73,;-5.02,4.27,;-3.68,1.96,;-7.69,-.35,;-9.02,.42,;-9.02,1.96,;-10.35,-.35,;-10.35,-1.89,;-9.02,-2.66,;-7.69,-1.89,;-9.02,-4.2,;-11.69,.42,;-13.03,-.35,;-13.03,-1.89,;-14.36,.42,;-15.7,-.35,;-17.03,.42,;-17.03,1.96,;-18.36,-.35,;-18.36,-1.89,;-17.03,-2.66,;-17.03,-4.2,;-15.7,-4.97,;-15.7,-6.51,;-17.03,-7.28,;-14.36,-7.28,;-19.7,.42,;-21.03,-.35,;-21.03,-1.89,;-22.36,.42,;-22.36,1.96,;-23.7,-.35,;-25.03,.42,;-25.03,1.96,;-26.36,-.35,;-26.36,-1.89,;-25.03,-2.66,;-27.7,.42,;-29.04,-.35,;-29.04,-1.89,;-30.37,.42,;-30.37,1.96,;-31.69,-.35,;-33.03,.42,;-33.03,1.96,;-34.36,-.35,;-35.7,.42,;-37.03,-.35,;-37.03,-1.89,;-38.36,.42,;-39.7,-.35,;-38.36,1.96,;-37.03,2.73,;-35.7,1.96,;-34.36,2.73,;-34.36,4.27,;-33.03,5.04,;-35.7,5.04,;-37.03,4.27,;-34.36,-1.89,;-35.7,-2.66,;-33.03,-2.66,;9.66,1.96,;8.32,2.73,;10.99,2.73,;13.65,-1.89,;12.32,-2.66,;14.98,-2.66,;17.66,1.96,;16.32,2.73,;18.99,2.73,;38.99,.42,;40.33,-.35,;38.99,1.96,)|

Structure: