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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'HLA class II histocompatibility antigen DRB1-1' and Ligand = 'BDBM50326699'   
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))
BDBM50326699
PNG
((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-amino-1-(5-(d...)
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](-[#7])-[#6]-[#7]-1-[#6](=O)-c2ccc(cc2-[#6]-1=O)-[#7](-[#6])-[#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](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C45H72N14O13S/c1-21(2)17-32(44(71)72)56-37(64)25(6)52-35(62)23(4)50-34(61)22(3)51-36(63)24(5)53-39(66)31(14-16-73-9)55-41(68)33(20-60)57-40(67)30(11-10-15-49-45(47)48)54-38(65)29(46)19-59-42(69)27-13-12-26(58(7)8)18-28(27)43(59)70/h12-13,18,21-25,29-33,60H,10-11,14-17,19-20,46H2,1-9H3,(H,50,61)(H,51,63)(H,52,62)(H,53,66)(H,54,65)(H,55,68)(H,56,64)(H,57,67)(H,71,72)(H4,47,48,49)/t22-,23-,24-,25-,29-,30-,31-,32-,33-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4n/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
HLA class II histocompatibility antigen DRB1-1


(Homo sapiens (Human))
BDBM50326699
PNG
((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-amino-1-(5-(d...)
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](-[#7])-[#6]-[#7]-1-[#6](=O)-c2ccc(cc2-[#6]-1=O)-[#7](-[#6])-[#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](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C45H72N14O13S/c1-21(2)17-32(44(71)72)56-37(64)25(6)52-35(62)23(4)50-34(61)22(3)51-36(63)24(5)53-39(66)31(14-16-73-9)55-41(68)33(20-60)57-40(67)30(11-10-15-49-45(47)48)54-38(65)29(46)19-59-42(69)27-13-12-26(58(7)8)18-28(27)43(59)70/h12-13,18,21-25,29-33,60H,10-11,14-17,19-20,46H2,1-9H3,(H,50,61)(H,51,63)(H,52,62)(H,53,66)(H,54,65)(H,55,68)(H,56,64)(H,57,67)(H,71,72)(H4,47,48,49)/t22-,23-,24-,25-,29-,30-,31-,32-,33-/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 4n/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 by ELISA


Nat Chem Biol 3: 222-8 (2007)


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