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BDBM50409410 DISOMOTIDE

SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(O)=O

InChI Key: InChIKey=BDQMCYCLZBSYJZ-BBXCZNCNSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50409410   
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))		BDBM50409410
PNG
(DISOMOTIDE)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C47H74N10O14S/c1-8-26(6)36(49)45(68)51-29(18-20-72-7)39(62)52-31(22-35(60)61)42(65)50-28(16-17-34(48)59)40(63)55-37(24(2)3)46(69)57-19-12-15-33(57)44(67)53-30(21-27-13-10-9-11-14-27)41(64)54-32(23-58)43(66)56-38(25(4)5)47(70)71/h9-11,13-14,24-26,28-33,36-38,58H,8,12,15-23,49H2,1-7H3,(H2,48,59)(H,50,65)(H,51,68)(H,52,62)(H,53,67)(H,54,64)(H,55,63)(H,56,66)(H,60,61)(H,70,71)/t26-,28-,29-,30-,31-,32-,33-,36-,37-,38-/m0/s1
PDB
MMDB

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PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 19.1n/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