Reaction Details Report a problem with these data
Target
Integrin alpha-L
Ligand
BDBM50265320
Substrate
n/a
Meas. Tech.
ChEMBL_497066 (CHEMBL997702)
IC50
1.8±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:
BDBM50265320
Synonyms:
(trans)-4-(2-(4-((E)-3-morpholino-3-oxoprop-1-enyl)-2,3-bis(trifluoromethyl)phenylthio)phenoxy)cyclohexanecarboxylic acid | CHEMBL526564
Type:
Small organic molecule
Emp. Form.:
C28H27F6NO5S
Mol. Mass.:
603.573
SMILES:
OC(=O)[C@H]1CC[C@@H](CC1)Oc1ccccc1Sc1ccc(\C=C\C(=O)N2CCOCC2)c(c1C(F)(F)F)C(F)(F)F |r,wU:6.9,wD:3.2,(-4.33,-34.92,;-4.33,-36.46,;-5.66,-37.23,;-2.99,-37.23,;-2.99,-38.77,;-1.65,-39.54,;-.32,-38.77,;-.33,-37.23,;-1.65,-36.46,;1.02,-39.54,;1.02,-41.08,;-.31,-41.85,;-.31,-43.39,;1.03,-44.16,;2.36,-43.39,;2.36,-41.84,;3.69,-41.07,;5.03,-41.83,;5.02,-43.37,;6.36,-44.13,;7.69,-43.36,;9.03,-44.12,;10.36,-43.34,;11.7,-44.11,;13.03,-43.33,;11.7,-45.65,;10.37,-46.41,;10.37,-47.95,;11.71,-48.72,;13.04,-47.94,;13.04,-46.4,;7.68,-41.81,;6.35,-41.05,;6.33,-39.51,;6.32,-37.97,;4.79,-39.52,;7.87,-39.5,;9.01,-41.03,;10.34,-40.25,;9.79,-42.36,;9,-39.48,)|
Structure:
Search PDB for entries with ligand similarity: