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BDBM50055908 CHEMBL3321925

SMILES: COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC

InChI Key: InChIKey=IZIUZEPBXLRZLW-JOCHJYFZSA-N

Data: 3 IC50

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 3 hits for monomerid = 50055908   
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
Renin


(Homo sapiens (human))
BDBM50055908
PNG
(CHEMBL3321925)
Show SMILES COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC
Show InChI InChI=1S/C29H34N4O6/c1-36-23-12-10-20(15-25(23)38-3)17-27(34)33-29(30)32-22(14-19-8-6-5-7-9-19)28(35)31-18-21-11-13-24(37-2)26(16-21)39-4/h5-13,15-16,22H,14,17-18H2,1-4H3,(H,31,35)(H3,30,32,33,34)/t22-/m1/s1
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Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using quenched Dabcyl-g-Abu-IHPFHLVIHT-Edans peptide substrate by fluorescence-based assay


Bioorg Med Chem Lett 24: 4141-50 (2014)

More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)
BDBM50055908
PNG
(CHEMBL3321925)
Show SMILES COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC
Show InChI InChI=1S/C29H34N4O6/c1-36-23-12-10-20(15-25(23)38-3)17-27(34)33-29(30)32-22(14-19-8-6-5-7-9-19)28(35)31-18-21-11-13-24(37-2)26(16-21)39-4/h5-13,15-16,22H,14,17-18H2,1-4H3,(H,31,35)(H3,30,32,33,34)/t22-/m1/s1
PDB
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UniProtKB/SwissProt

B.MOAD
GoogleScholar
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CHEMBL
PC cid
PC sid
PDB
UniChem

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PDB
Article
PubMed
n/an/a 330n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D in bovine cartilage explants assessed as reduction in sulphated GAGs level after 3 days by spectrophotometric 1,9-dimethylm...


Bioorg Med Chem Lett 24: 4141-50 (2014)

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


(Homo sapiens (human))
BDBM50055908
PNG
(CHEMBL3321925)
Show SMILES COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC
Show InChI InChI=1S/C29H34N4O6/c1-36-23-12-10-20(15-25(23)38-3)17-27(34)33-29(30)32-22(14-19-8-6-5-7-9-19)28(35)31-18-21-11-13-24(37-2)26(16-21)39-4/h5-13,15-16,22H,14,17-18H2,1-4H3,(H,31,35)(H3,30,32,33,34)/t22-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
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PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 58n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay


Bioorg Med Chem Lett 24: 4141-50 (2014)

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