BindingDB logo
myBDB logout

BDBM50079846 CHEMBL63598::N-Butyl-N'-{(S)-2-[(R)-3-(3-cyclohexyl-propylamino)-3-(3-hydroxy-propyl)-2-oxo-pyrrolidin-1-yl]-pentanoyl}-hydrazinecarboxylic acid ethyl ester

SMILES: CCCCN(NC(=O)[C@H](CCC)N1CC[C@@](CCCO)(NCCCC2CCCCC2)C1=O)C(=O)OCC

InChI Key: InChIKey=MDQPSYYZTTUWKT-RBJSKKJNSA-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 = 50079846   
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)
BDBM50079846
PNG
(CHEMBL63598 | N-Butyl-N'-{(S)-2-[(R)-3-(3-cyclohex...)
Show SMILES CCCCN(NC(=O)[C@H](CCC)N1CC[C@@](CCCO)(NCCCC2CCCCC2)C1=O)C(=O)OCC
Show InChI InChI=1S/C28H52N4O5/c1-4-7-20-32(27(36)37-6-3)30-25(34)24(13-5-2)31-21-18-28(26(31)35,17-12-22-33)29-19-11-16-23-14-9-8-10-15-23/h23-24,29,33H,4-22H2,1-3H3,(H,30,34)/t24-,28+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 160n/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: 2115-8 (1999)

More data for this
Ligand-Target Pair