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BDBM50113673 4-Isopropyl-N-{1-[2-(4-methoxy-phenylamino)-ethylcarbamoyl]-3-methyl-butyl}-benzamide::CHEMBL306503

SMILES: COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(cc2)C(C)C)cc1

InChI Key: InChIKey=IJTODUASIQRBBU-QHCPKHFHSA-N

Data: 2 IC50

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50113673   
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))
BDBM50113673
PNG
(4-Isopropyl-N-{1-[2-(4-methoxy-phenylamino)-ethylc...)
Show SMILES COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(cc2)C(C)C)cc1
Show InChI InChI=1S/C25H35N3O3/c1-17(2)16-23(28-24(29)20-8-6-19(7-9-20)18(3)4)25(30)27-15-14-26-21-10-12-22(31-5)13-11-21/h6-13,17-18,23,26H,14-16H2,1-5H3,(H,27,30)(H,28,29)/t23-/m0/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.70E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cathepsin S in a fluorescence assay


J Med Chem 45: 2352-4 (2002)


Article DOI: 10.1021/jm010801s
BindingDB Entry DOI: 10.7270/Q2DV1J73
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50113673
PNG
(4-Isopropyl-N-{1-[2-(4-methoxy-phenylamino)-ethylc...)
Show SMILES COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(cc2)C(C)C)cc1
Show InChI InChI=1S/C25H35N3O3/c1-17(2)16-23(28-24(29)20-8-6-19(7-9-20)18(3)4)25(30)27-15-14-26-21-10-12-22(31-5)13-11-21/h6-13,17-18,23,26H,14-16H2,1-5H3,(H,27,30)(H,28,29)/t23-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 50n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cathepsin L in a fluorescence assay.


J Med Chem 45: 2352-4 (2002)


Article DOI: 10.1021/jm010801s
BindingDB Entry DOI: 10.7270/Q2DV1J73
More data for this
Ligand-Target Pair