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BDBM50409326 CHEMBL263599

SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(O)=O

InChI Key: InChIKey=VGTNAKZPSDKMJB-QXQRETIQSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50409326   
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))		BDBM50409326
PNG
(CHEMBL263599)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C48H85N13O16/c1-22(2)19-31(57-39(68)27(49)11-10-18-53-48(51)52)44(73)59-32(20-23(3)4)43(72)55-28(12-15-34(50)63)40(69)54-30(14-17-36(66)67)42(71)61-38(26(9)62)46(75)56-29(13-16-35(64)65)41(70)58-33(21-24(5)6)45(74)60-37(25(7)8)47(76)77/h22-33,37-38,62H,10-21,49H2,1-9H3,(H2,50,63)(H,54,69)(H,55,72)(H,56,75)(H,57,68)(H,58,70)(H,59,73)(H,60,74)(H,61,71)(H,64,65)(H,66,67)(H,76,77)(H4,51,52,53)/t26-,27+,28+,29+,30+,31+,32+,33+,37+,38+/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 20.8n/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