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BDBM50409421 CHEMBL118138

SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(C)C)C(C)C)C(O)=O

InChI Key: InChIKey=SZARJXBLXRVNMV-GCDRZFQESA-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 = 50409421   
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))		BDBM50409421
PNG
(CHEMBL118138)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(C)C)C(C)C)C(O)=O
Show InChI InChI=1S/C45H75N9O10/c1-13-28(12)38(45(63)64)52-33(56)22-48-40(58)31(20-29-17-15-14-16-18-29)50-43(61)37(27(10)11)54-44(62)35(25(6)7)51-32(55)21-47-39(57)30(19-23(2)3)49-42(60)36(26(8)9)53-41(59)34(46)24(4)5/h14-18,23-28,30-31,34-38H,13,19-22,46H2,1-12H3,(H,47,57)(H,48,58)(H,49,60)(H,50,61)(H,51,55)(H,52,56)(H,53,59)(H,54,62)(H,63,64)/t28-,30-,31-,34-,35-,36-,37-,38-/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 14.3n/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