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BDBM50408519 CHEMBL115357

SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1

InChI Key: InChIKey=HGDUWJVGIGLVOH-ZEQRLZLVSA-N

Data: 2 KI

PDB links: 1 PDB ID matches this monomer.

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 = 50408519   
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 K


(Homo sapiens (human))
BDBM50408519
PNG
(CHEMBL115357)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C29H40N6O7/c1-19(2)15-23(30-28(39)41-17-21-11-7-5-8-12-21)25(36)32-34-27(38)35-33-26(37)24(16-20(3)4)31-29(40)42-18-22-13-9-6-10-14-22/h5-14,19-20,23-24H,15-18H2,1-4H3,(H,30,39)(H,31,40)(H,32,36)(H,33,37)(H2,34,35,38)/t23-,24-/m0/s1
PDB
MMDB

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PC cid
PC sid
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Article
PubMed
0.700n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Relative binding affinity was measured for Cathepsin K


J Med Chem 41: 3923-7 (1998)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin K


(Homo sapiens (human))
BDBM50408519
PNG
(CHEMBL115357)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C29H40N6O7/c1-19(2)15-23(30-28(39)41-17-21-11-7-5-8-12-21)25(36)32-34-27(38)35-33-26(37)24(16-20(3)4)31-29(40)42-18-22-13-9-6-10-14-22/h5-14,19-20,23-24H,15-18H2,1-4H3,(H,30,39)(H,31,40)(H,32,36)(H,33,37)(H2,34,35,38)/t23-,24-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
0.700n/an/an/an/an/an/an/an/a



MSD Animal Health Innovation GmbH

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K


J Med Chem 56: 1478-90 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)