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BDBM50079828 CHEMBL63933::[(S)-1-(1-{(S)-1-[((S)-(S)-1-Carbamoyl-3-methyl-butylamino)-methyl]-butylcarbamoyl}-4-guanidino-butylcarbamoyl)-2-phenyl-ethyl]-carbamic acid ethyl ester

SMILES: CCC[C@@H](CN[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC

InChI Key: InChIKey=WKKVENFDVXPGQK-ZJZGAYNASA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50079828   
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)
BDBM50079828
PNG
(CHEMBL63933 | [(S)-1-(1-{(S)-1-[((S)-(S)-1-Carbamo...)
Show SMILES CCC[C@@H](CN[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC
Show InChI InChI=1S/C29H50N8O5/c1-5-11-21(18-34-23(25(30)38)16-19(3)4)35-26(39)22(14-10-15-33-28(31)32)36-27(40)24(37-29(41)42-6-2)17-20-12-8-7-9-13-20/h7-9,12-13,19,21-24,34H,5-6,10-11,14-18H2,1-4H3,(H2,30,38)(H,35,39)(H,36,40)(H,37,41)(H4,31,32,33)/t21-,22-,23-,24-/m0/s1
PDB

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UniProtKB/TrEMBL

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AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1.20E+3n/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