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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'HLA class II histocompatibility antigen DRB1-1' and Ligand = 'BDBM50326704'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
HLA class II histocompatibility antigen DRB1-1


(Homo sapiens (Human))
BDBM50326704
PNG
((4S,7S,10S,13S,16S,19S,22S,25S,28S)-4-acetamido-1-...)
Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1cc2cc(ccc2cc1-[#6](-[#8])=O)-[#7](-[#6])-[#6])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C51H78N14O15S/c1-24(2)18-37(50(79)80)63-43(71)28(6)58-41(69)26(4)56-40(68)25(3)57-42(70)27(5)59-45(73)36(15-17-81-10)62-48(76)39(23-66)64-46(74)35(12-11-16-54-51(52)53)61-47(75)38(60-29(7)67)22-55-44(72)33-21-31-19-32(65(8)9)14-13-30(31)20-34(33)49(77)78/h13-14,19-21,24-28,35-39,66H,11-12,15-18,22-23H2,1-10H3,(H,55,72)(H,56,68)(H,57,70)(H,58,69)(H,59,73)(H,60,67)(H,61,75)(H,62,76)(H,63,71)(H,64,74)(H,77,78)(H,79,80)(H4,52,53,54)/t25-,26-,27-,28-,35-,36-,37-,38-,39-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 27n/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Displacement of biotin-HA from recombinant soluble HLA-DR1 expressed in human T2 cells at acidic pH by ELISA


Nat Chem Biol 3: 222-8 (2007)


Article DOI: 10.1038/nchembio868
More data for this
Ligand-Target Pair