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BDBM50289270 CHEMBL80433::[(S)-1-((S)-5-Amino-1-{(S)-1-[((S)-carbamoyl-phenyl-methyl)-carbamoyl]-ethylcarbamoyl}-pentylcarbamoyl)-2-phenyl-ethyl]-carbamic acid ethyl ester

SMILES: CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)c1ccccc1

InChI Key: InChIKey=YITWWOAOSLONDA-HCUBDLJJSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50289270   
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
Human leukocyte antigen DR beta chain


(Homo sapiens (Human))
BDBM50289270
PNG
(CHEMBL80433 | [(S)-1-((S)-5-Amino-1-{(S)-1-[((S)-c...)
Show SMILES CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)c1ccccc1
Show InChI InChI=1S/C29H40N6O6/c1-3-41-29(40)34-23(18-20-12-6-4-7-13-20)28(39)33-22(16-10-11-17-30)27(38)32-19(2)26(37)35-24(25(31)36)21-14-8-5-9-15-21/h4-9,12-15,19,22-24H,3,10-11,16-18,30H2,1-2H3,(H2,31,36)(H,32,38)(H,33,39)(H,34,40)(H,35,37)/t19-,22-,23-,24-/m0/s1
PDB
MMDB

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CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 5.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II MHC for ...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
BindingDB Entry DOI: 10.7270/Q2Q52PMZ
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB1-1


(Homo sapiens (Human))
BDBM50289270
PNG
(CHEMBL80433 | [(S)-1-((S)-5-Amino-1-{(S)-1-[((S)-c...)
Show SMILES CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)c1ccccc1
Show InChI InChI=1S/C29H40N6O6/c1-3-41-29(40)34-23(18-20-12-6-4-7-13-20)28(39)33-22(16-10-11-17-30)27(38)32-19(2)26(37)35-24(25(31)36)21-14-8-5-9-15-21/h4-9,12-15,19,22-24H,3,10-11,16-18,30H2,1-2H3,(H2,31,36)(H,32,38)(H,33,39)(H,34,40)(H,35,37)/t19-,22-,23-,24-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 920n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II MHC for ...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
BindingDB Entry DOI: 10.7270/Q2Q52PMZ
More data for this
Ligand-Target Pair