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Target
Integrin alpha-L
Ligand
BDBM50265248
Substrate
n/a
Meas. Tech.
ChEMBL_497066 (CHEMBL997702)
IC50
51±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:
BDBM50265248
Synonyms:
(E)-3-(4-(2-((trans)-4-methylcyclohexyloxy)phenylthio)-2,3-bis(trifluoromethyl)phenyl)-1-morpholinoprop-2-en-1-one | CHEMBL501977
Type:
Small organic molecule
Emp. Form.:
C28H29F6NO3S
Mol. Mass.:
573.59
SMILES:
C[C@H]1CC[C@@H](CC1)Oc1ccccc1Sc1ccc(\C=C\C(=O)N2CCOCC2)c(c1C(F)(F)F)C(F)(F)F |r,wU:4.7,wD:1.0,(-6.83,-7.82,;-5.49,-8.59,;-5.49,-10.13,;-4.16,-10.91,;-2.82,-10.14,;-2.83,-8.59,;-4.16,-7.83,;-1.49,-10.9,;-1.48,-12.44,;-2.81,-13.21,;-2.81,-14.76,;-1.48,-15.53,;-.14,-14.76,;-.15,-13.21,;1.18,-12.43,;2.52,-13.2,;2.52,-14.73,;3.86,-15.5,;5.19,-14.72,;6.53,-15.49,;7.86,-14.71,;9.19,-15.47,;10.52,-14.7,;9.2,-17.01,;7.87,-17.78,;7.87,-19.31,;9.2,-20.08,;10.54,-19.31,;10.54,-17.76,;5.18,-13.17,;3.84,-12.42,;3.83,-10.88,;3.82,-9.33,;2.29,-10.89,;5.37,-10.87,;6.51,-12.4,;7.83,-11.61,;7.29,-13.72,;6.49,-10.85,)|
Structure:
Search PDB for entries with ligand similarity: