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BDBM50113847 1H-Benzoimidazole-2-carboxylic acid {1-[1-cyclohexylmethyl-2-hydroxy-4-(2-morpholin-4-yl-ethylcarbamoyl)-hept-6-ynylcarbamoyl]-2-methylsulfanyl-ethyl}-amide::CHEMBL83697

SMILES: CSC[C@H](NC(=O)c1nc2ccccc2[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](CC#C)C(=O)NCCN1CCOCC1

InChI Key: InChIKey=MDCNERSXJOKFTF-KHUDPXOFSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50113847   
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
Saccharopepesin


(Saccharomyces cerevisiae)
BDBM50113847
PNG
(1H-Benzoimidazole-2-carboxylic acid {1-[1-cyclohex...)
Show SMILES CSC[C@H](NC(=O)c1nc2ccccc2[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](CC#C)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C33H48N6O5S/c1-3-9-24(31(41)34-14-15-39-16-18-44-19-17-39)21-29(40)27(20-23-10-5-4-6-11-23)37-32(42)28(22-45-2)38-33(43)30-35-25-12-7-8-13-26(25)36-30/h1,7-8,12-13,23-24,27-29,40H,4-6,9-11,14-22H2,2H3,(H,34,41)(H,35,36)(H,37,42)(H,38,43)/t24-,27+,28+,29+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
400n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against saccharopepsin


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair