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Target
Integrin alpha-L
Ligand
BDBM50265321
Substrate
n/a
Meas. Tech.
ChEMBL_497066 (CHEMBL997702)
IC50
18±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:
BDBM50265321
Synonyms:
(trans)-4-(3-(4-((E)-3-morpholino-3-oxoprop-1-enyl)-2,3-bis(trifluoromethyl)phenylthio)phenoxy)cyclohexanecarboxylic acid | CHEMBL499029
Type:
Small organic molecule
Emp. Form.:
C28H27F6NO5S
Mol. Mass.:
603.573
SMILES:
OC(=O)[C@H]1CC[C@@H](CC1)Oc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1 |r,wU:6.9,wD:3.2,(22.2,-34.77,;20.86,-35.54,;19.53,-34.76,;20.85,-37.08,;19.52,-37.85,;19.51,-39.4,;20.84,-40.16,;22.18,-39.39,;22.19,-37.86,;20.84,-41.7,;22.17,-42.47,;22.17,-44.02,;23.5,-44.79,;24.84,-44.02,;24.84,-42.47,;26.17,-41.69,;27.5,-42.46,;27.5,-43.99,;28.84,-44.76,;30.17,-43.98,;31.51,-44.75,;32.84,-43.97,;34.18,-44.73,;35.51,-43.96,;34.18,-46.27,;32.85,-47.04,;32.85,-48.57,;34.19,-49.34,;35.52,-48.57,;35.52,-47.02,;30.16,-42.43,;28.82,-41.68,;28.81,-40.14,;28.8,-38.59,;27.27,-40.15,;30.35,-40.13,;31.49,-41.66,;32.81,-40.87,;32.27,-42.98,;31.48,-40.11,;23.5,-41.7,)|
Structure:
Search PDB for entries with ligand similarity: