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BDBM50409358 CHEMBL331323

SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO)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)C)C(O)=O

InChI Key: InChIKey=UOXHWLIDRFUYQR-LXEUOZHNSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50409358   
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))		BDBM50409358
PNG
(CHEMBL331323)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO)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)C)C(O)=O
Show InChI InChI=1S/C44H69N9O13/c1-22(2)18-29(47-37(58)28(45)19-26-12-14-27(56)15-13-26)38(59)48-30(21-54)43(64)53-17-9-10-31(53)39(60)46-20-33(57)52-16-8-11-32(52)40(61)49-34(23(3)4)41(62)51-36(25(7)55)42(63)50-35(24(5)6)44(65)66/h12-15,22-25,28-32,34-36,54-56H,8-11,16-21,45H2,1-7H3,(H,46,60)(H,47,58)(H,48,59)(H,49,61)(H,50,63)(H,51,62)(H,65,66)/t25-,28+,29+,30+,31+,32+,34+,35+,36+/m1/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 22.8n/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