BindingDB logo
myBDB logout

BDBM50079839 CHEMBL68277::[(S)-1-({(S)-1-[(S)-1-((S)-1-Carbamoyl-3-methyl-butylcarbamoyl)-ethylcarbamoyl]-ethyl}-methyl-carbamoyl)-2-phenyl-ethyl]-carbamic acid ethyl ester

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

InChI Key: InChIKey=MKBBPVGRNITWKT-ZULIPRJHSA-N

Data: 1 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50079839   
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
MHC class II


(Rattus norvegicus)
BDBM50079839
PNG
(CHEMBL68277 | [(S)-1-({(S)-1-[(S)-1-((S)-1-Carbamo...)
Show SMILES CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C25H39N5O6/c1-7-36-25(35)29-20(14-18-11-9-8-10-12-18)24(34)30(6)17(5)23(33)27-16(4)22(32)28-19(21(26)31)13-15(2)3/h8-12,15-17,19-20H,7,13-14H2,1-6H3,(H2,26,31)(H,27,33)(H,28,32)(H,29,35)/t16-,17-,19-,20-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1.20E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...


Bioorg Med Chem Lett 9: 2109-14 (1999)

More data for this
Ligand-Target Pair