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Target
Integrin alpha-L
Ligand
BDBM50264881
Substrate
n/a
Meas. Tech.
ChEMBL_497066 (CHEMBL997702)
IC50
3.4±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:
BDBM50264881
Synonyms:
(trans)-4-((3-(4-((E)-3-morpholino-3-oxoprop-1-enyl)-2,3-bis(trifluoromethyl)phenylthio)phenoxy)methyl)cyclohexanecarboxylic acid | CHEMBL443467
Type:
Small organic molecule
Emp. Form.:
C29H29F6NO5S
Mol. Mass.:
617.6
SMILES:
OC(=O)[C@H]1CC[C@H](COc2cccc(Sc3ccc(\C=C\C(=O)N4CCOCC4)c(c3C(F)(F)F)C(F)(F)F)c2)CC1 |r,wU:6.6,wD:3.2,(15.9,-38.84,;15.9,-40.38,;14.57,-41.15,;17.23,-41.15,;17.24,-42.7,;18.57,-43.46,;19.89,-42.69,;21.23,-43.46,;21.23,-45,;22.56,-45.77,;22.56,-47.32,;23.89,-48.09,;25.23,-47.32,;25.22,-45.77,;26.56,-44.99,;27.89,-45.76,;27.89,-47.29,;29.23,-48.06,;30.56,-47.28,;31.9,-48.04,;33.23,-47.27,;34.56,-48.03,;35.89,-47.25,;34.57,-49.57,;33.24,-50.34,;33.24,-51.87,;34.58,-52.64,;35.91,-51.87,;35.91,-50.32,;30.55,-45.73,;29.21,-44.97,;29.2,-43.43,;29.19,-41.89,;27.66,-43.45,;30.74,-43.43,;31.88,-44.95,;33.2,-44.17,;32.66,-46.28,;31.87,-43.41,;23.89,-45,;19.9,-41.15,;18.57,-40.38,)|
Structure:
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