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BDBM50079832 (S)-N-{(R)-1-[(S)-1-((S)-1-Carbamoyl-3-methyl-butylcarbamoyl)-butyl]-2-oxo-pyrrolidin-3-yl}-2-cyclohexylmethyl-malonamic acid ethyl ester::CHEMBL63337

SMILES: CCC[C@H](N1CC[C@@H](NC(=O)[C@H](CC2CCCCC2)C(=O)OCC)C1=O)C(=O)N[C@@H](CC(C)C)C(N)=O

InChI Key: InChIKey=YSHKVLXQGHCDCA-LRSLUSHPSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50079832   
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)
BDBM50079832
PNG
((S)-N-{(R)-1-[(S)-1-((S)-1-Carbamoyl-3-methyl-buty...)
Show SMILES CCC[C@H](N1CC[C@@H](NC(=O)[C@H](CC2CCCCC2)C(=O)OCC)C1=O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C27H46N4O6/c1-5-10-22(25(34)30-21(23(28)32)15-17(3)4)31-14-13-20(26(31)35)29-24(33)19(27(36)37-6-2)16-18-11-8-7-9-12-18/h17-22H,5-16H2,1-4H3,(H2,28,32)(H,29,33)(H,30,34)/t19-,20+,21-,22-/m0/s1
PDB

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UniProtKB/TrEMBL

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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a>5.00E+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