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BDBM50409342 CHEMBL122183

SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(O)=O

InChI Key: InChIKey=MNFLUTYWHMIKCV-VGLKYGOKSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50409342   
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))		BDBM50409342
PNG
(CHEMBL122183)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C44H69N9O12S/c1-23(2)20-31(49-37(57)29(45)21-27-12-14-28(55)15-13-27)38(58)48-30(16-19-66-7)43(63)53-18-9-10-32(53)39(59)46-22-34(56)52-17-8-11-33(52)40(60)50-35(24(3)4)41(61)51-36(26(6)54)42(62)47-25(5)44(64)65/h12-15,23-26,29-33,35-36,54-55H,8-11,16-22,45H2,1-7H3,(H,46,59)(H,47,62)(H,48,58)(H,49,57)(H,50,60)(H,51,61)(H,64,65)/t25-,26+,29-,30-,31-,32-,33-,35-,36-/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 4.30n/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