BindingDB logo
myBDB logout

BDBM50079823 ((S)-1-{(S)-1-[(S)-1-((S)-1-Carbamoyl-3-methyl-butylcarbamoyl)-ethylcarbamoyl]-ethylcarbamoyl}-2-phenyl-ethyl)-carbamic acid ethyl ester::CHEMBL65081

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

InChI Key: InChIKey=PXSSFQQBJFNGBN-CAMMJAKZSA-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 = 50079823   
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)		BDBM50079823
PNG
(((S)-1-{(S)-1-[(S)-1-((S)-1-Carbamoyl-3-methyl-but...)
Show SMILES CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C24H37N5O6/c1-6-35-24(34)29-19(13-17-10-8-7-9-11-17)23(33)27-15(4)21(31)26-16(5)22(32)28-18(20(25)30)12-14(2)3/h7-11,14-16,18-19H,6,12-13H2,1-5H3,(H2,25,30)(H,26,31)(H,27,33)(H,28,32)(H,29,34)/t15-,16-,18-,19-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 270n/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)


BindingDB Entry DOI: 10.7270/Q2NZ86TF
More data for this
Ligand-Target Pair