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Target
Integrin alpha-L
Ligand
BDBM50264880
Substrate
n/a
Meas. Tech.
ChEMBL_497066 (CHEMBL997702)
IC50
0.6±n/a nM
Citation
 Lin, EY; Guckian, KM; Silvian, L; Chin, D; Boriack-Sjodin, PA; van Vlijmen, H; Friedman, JE; Scott, DM Structure-activity relationship of ortho- and meta-phenol based LFA-1 ICAM inhibitors. Bioorg Med Chem Lett 18:5245-8 (2008) [PubMed]  Article 
Target
Name:
Integrin alpha-L
Synonyms:
CD11 antigen-like family member A | CD11A | CD_antigen=CD11a | ITAL_HUMAN | ITGAL | Integrin alpha-L/beta-2 (LFA-1) | LFA-1A | Leukocyte adhesion glycoprotein LFA-1 alpha | Leukocyte adhesion glycoprotein LFA-1 alpha chain | Leukocyte function-associated molecule 1 alpha chain
Type:
PROTEIN
Mol. Mass.:
128748.90
Organism:
Homo sapiens (Human)
Description:
ChEMBL_629045
Residue:
1170
Sequence:
MKDSCITVMAMALLSGFFFFAPASSYNLDVRGARSFSPPRAGRHFGYRVLQVGNGVIVGAPGEGNSTGSLYQCQSGTGHCLPVTLRGSNYTSKYLGMTLATDPTDGSILACDPGLSRTCDQNTYLSGLCYLFRQNLQGPMLQGRPGFQECIKGNVDLVFLFDGSMSLQPDEFQKILDFMKDVMKKLSNTSYQFAAVQFSTSYKTEFDFSDYVKRKDPDALLKHVKHMLLLTNTFGAINYVATEVFREELGARPDATKVLIIITDGEATDSGNIDAAKDIIRYIIGIGKHFQTKESQETLHKFASKPASEFVKILDTFEKLKDLFTELQKKIYVIEGTSKQDLTSFNMELSSSGISADLSRGHAVVGAVGAKDWAGGFLDLKADLQDDTFIGNEPLTPEVRAGYLGYTVTWLPSRQKTSLLASGAPRYQHMGRVLLFQEPQGGGHWSQVQTIHGTQIGSYFGGELCGVDVDQDGETELLLIGAPLFYGEQRGGRVFIYQRRQLGFEEVSELQGDPGYPLGRFGEAITALTDINGDGLVDVAVGAPLEEQGAVYIFNGRHGGLSPQPSQRIEGTQVLSGIQWFGRSIHGVKDLEGDGLADVAVGAESQMIVLSSRPVVDMVTLMSFSPAEIPVHEVECSYSTSNKMKEGVNITICFQIKSLIPQFQGRLVANLTYTLQLDGHRTRRRGLFPGGRHELRRNIAVTTSMSCTDFSFHFPVCVQDLISPINVSLNFSLWEEEGTPRDQRAQGKDIPPILRPSLHSETWEIPFEKNCGEDKKCEANLRVSFSPARSRALRLTAFASLSVELSLSNLEEDAYWVQLDLHFPPGLSFRKVEMLKPHSQIPVSCEELPEESRLLSRALSCNVSSPIFKAGHSVALQMMFNTLVNSSWGDSVELHANVTCNNEDSDLLEDNSATTIIPILYPINILIQDQEDSTLYVSFTPKGPKIHQVKHMYQVRIQPSIHDHNIPTLEAVVGVPQPPSEGPITHQWSVQMEPPVPCHYEDLERLPDAAEPCLPGALFRCPVVFRQEILVQVIGTLELVGEIEASSMFSLCSSLSISFNSSKHFHLYGSNASLAQVVMKVDVVYEKQMLYLYVLSGIGGLLLLLLIFIVLYKVGFFKRNLKEKMEAGRGVPNGIPAEDSEQLASGQEAGDPGCLKPLHEKDSESGGGKD
  
Inhibitor
Name:
BDBM50264880
Synonyms:
(trans)-4-((2-(4-((E)-3-morpholino-3-oxoprop-1-enyl)-2,3-bis(trifluoromethyl)phenylthio)phenoxy)methyl)cyclohexanecarboxylic acid | CHEMBL502756
Type:
Small organic molecule
Emp. Form.:
C29H29F6NO5S
Mol. Mass.:
617.6
SMILES:
OC(=O)[C@H]1CC[C@H](COc2ccccc2Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)CC1 |r,wU:6.6,wD:3.2,(-2.92,-34.03,;-4.25,-34.8,;-5.59,-34.04,;-4.24,-36.35,;-5.58,-37.13,;-5.57,-38.67,;-4.23,-39.42,;-4.23,-40.96,;-2.89,-41.73,;-2.89,-43.27,;-4.22,-44.04,;-4.22,-45.58,;-2.89,-46.35,;-1.55,-45.58,;-1.55,-44.03,;-.22,-43.26,;1.11,-44.02,;1.11,-45.56,;2.45,-46.32,;3.78,-45.55,;5.12,-46.31,;6.45,-45.53,;7.79,-46.3,;9.12,-45.52,;7.79,-47.84,;6.46,-48.6,;6.46,-50.13,;7.8,-50.91,;9.13,-50.13,;9.13,-48.59,;3.77,-44,;2.43,-43.24,;2.42,-41.7,;2.41,-40.16,;.88,-41.71,;3.96,-41.69,;5.1,-43.22,;6.42,-42.44,;5.88,-44.55,;5.09,-41.67,;-2.9,-38.66,;-2.9,-37.12,)|
Structure:
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