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BDBM50326698 (6S,9S,12S,15S,18S,21S,24S,27S)-1-amino-6-((S)-2-amino-3-(6-(dimethylamino)-1,3-dioxo-1H-benzo[f]isoindol-2(3H)-yl)propanamido)-9-(hydroxymethyl)-1-imino-15,18,21,24,29-pentamethyl-12-(2-(methylthio)ethyl)-7,10,13,16,19,22,25-heptaoxo-2,8,11,14,17,20,23,26-octaazatriacontane-27-carboxylic acid::CHEMBL1253323

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)-c2cc3ccc(cc3cc2-[#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

InChI Key: InChIKey=CGJGYKMDCCYHPJ-VRKXYQOASA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50326698   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM50326698
PNG
((6S,9S,12S,15S,18S,21S,24S,27S)-1-amino-6-((S)-2-a...)
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)-c2cc3ccc(cc3cc2-[#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/C49H74N14O13S/c1-23(2)17-36(48(75)76)60-41(68)27(6)56-39(66)25(4)54-38(65)24(3)55-40(67)26(5)57-43(70)35(14-16-77-9)59-45(72)37(22-64)61-44(71)34(11-10-15-53-49(51)52)58-42(69)33(50)21-63-46(73)31-19-28-12-13-30(62(7)8)18-29(28)20-32(31)47(63)74/h12-13,18-20,23-27,33-37,64H,10-11,14-17,21-22,50H2,1-9H3,(H,54,65)(H,55,67)(H,56,66)(H,57,70)(H,58,69)(H,59,72)(H,60,68)(H,61,71)(H,75,76)(H4,51,52,53)/t24-,25-,26-,27-,33-,34-,35-,36-,37-/m0/s1
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 11n/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))
BDBM50326698
PNG
((6S,9S,12S,15S,18S,21S,24S,27S)-1-amino-6-((S)-2-a...)
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)-c2cc3ccc(cc3cc2-[#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/C49H74N14O13S/c1-23(2)17-36(48(75)76)60-41(68)27(6)56-39(66)25(4)54-38(65)24(3)55-40(67)26(5)57-43(70)35(14-16-77-9)59-45(72)37(22-64)61-44(71)34(11-10-15-53-49(51)52)58-42(69)33(50)21-63-46(73)31-19-28-12-13-30(62(7)8)18-29(28)20-32(31)47(63)74/h12-13,18-20,23-27,33-37,64H,10-11,14-17,21-22,50H2,1-9H3,(H,54,65)(H,55,67)(H,56,66)(H,57,70)(H,58,69)(H,59,72)(H,60,68)(H,61,71)(H,75,76)(H4,51,52,53)/t24-,25-,26-,27-,33-,34-,35-,36-,37-/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 11.5n/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