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BDBM50121542 CHEMBL155560::Thiophene-2-carboxylic acid {1-[(benzyloxymethyl-cyano-methyl)-carbamoyl]-2-cyclohexyl-ethyl}-amide

SMILES: O=C(N[C@@H](COCc1ccccc1)C#N)[C@H](CC1CCCCC1)NC(=O)c1cccs1

InChI Key: InChIKey=KYEBLWCRKMEWQN-RTWAWAEBSA-N

Data: 1 IC50  1 Kd

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 2 hits for monomerid = 50121542   
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
Cathepsin S


(Homo sapiens (Human))
BDBM50121542
PNG
(CHEMBL155560 | Thiophene-2-carboxylic acid {1-[(be...)
Show SMILES O=C(N[C@@H](COCc1ccccc1)C#N)[C@H](CC1CCCCC1)NC(=O)c1cccs1
Show InChI InChI=1S/C24H29N3O3S/c25-15-20(17-30-16-19-10-5-2-6-11-19)26-23(28)21(14-18-8-3-1-4-9-18)27-24(29)22-12-7-13-31-22/h2,5-7,10-13,18,20-21H,1,3-4,8-9,14,16-17H2,(H,26,28)(H,27,29)/t20-,21+/m1/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/a 0.100n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Equilibrium dissocation constant determined using fluorescence based competitive binding assay towards Cathepsin S


J Med Chem 45: 5471-82 (2002)


BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121542
PNG
(CHEMBL155560 | Thiophene-2-carboxylic acid {1-[(be...)
Show SMILES O=C(N[C@@H](COCc1ccccc1)C#N)[C@H](CC1CCCCC1)NC(=O)c1cccs1
Show InChI InChI=1S/C24H29N3O3S/c25-15-20(17-30-16-19-10-5-2-6-11-19)26-23(28)21(14-18-8-3-1-4-9-18)27-24(29)22-12-7-13-31-22/h2,5-7,10-13,18,20-21H,1,3-4,8-9,14,16-17H2,(H,26,28)(H,27,29)/t20-,21+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus


J Med Chem 45: 5471-82 (2002)


BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair