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SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(O)=O

InChI Key: InChIKey=CAAYPQDZRNYGTA-BOOYLCFMSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50409384   
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 alpha chain


(Homo sapiens (Human))		BDBM50409384
PNG
(CHEMBL217741)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C47H70N12O17/c1-21(2)11-28(52-39(67)27(48)19-60)40(68)57-34(17-37(65)66)45(73)58-33(16-36(63)64)44(72)54-30(13-24-7-9-26(61)10-8-24)41(69)56-32(15-35(49)62)43(71)55-31(14-25-18-50-20-51-25)42(70)53-29(12-22(3)4)46(74)59-38(23(5)6)47(75)76/h7-10,18,20-23,27-34,38,60-61H,11-17,19,48H2,1-6H3,(H2,49,62)(H,50,51)(H,52,67)(H,53,70)(H,54,72)(H,55,71)(H,56,69)(H,57,68)(H,58,73)(H,59,74)(H,63,64)(H,65,66)(H,75,76)/t27-,28-,29-,30-,31-,32-,33-,34-,38-/m0/s1
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PubMed
n/an/a 26n/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