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BDBM50409406 CHEMBL118999

SMILES: CSCC[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(O)=O

InChI Key: InChIKey=OEQFDIFOFSMHOP-YQEBCOOESA-N

Data: 1 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50409406   
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 I histocompatibility antigen A-3


(Homo sapiens (Human))		BDBM50409406
PNG
(CHEMBL118999)
Show SMILES CSCC[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C41H75N9O11S/c1-19(2)16-27(37(56)50-32(23(9)10)41(60)61)46-34(53)24(11)44-39(58)31(22(7)8)49-36(55)28(17-20(3)4)47-40(59)33(25(12)51)48-29(52)18-43-35(54)26(14-15-62-13)45-38(57)30(42)21(5)6/h19-28,30-33,51H,14-18,42H2,1-13H3,(H,43,54)(H,44,58)(H,45,57)(H,46,53)(H,47,59)(H,48,52)(H,49,55)(H,50,56)(H,60,61)/t24-,25+,26-,27-,28-,30-,31-,32-,33-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 28.0n/an/an/an/an/an/a



Edward Jenner Institute for Vaccine Research

Curated by ChEMBL


Assay Description
MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)

J Med Chem 44: 3572-81 (2001)


BindingDB Entry DOI: 10.7270/Q23B61B5
More data for this
Ligand-Target Pair