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BDBM50071551 CHEMBL427946::N-[(S)-1-(1-Benzyl-3-butylcarbamoyl-2-hydroxy-propylcarbamoyl)-2-methyl-propyl]-2,4-dimethoxy-benzamide::PS-725074

SMILES: CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OC)cc1OC)C(C)C

InChI Key: InChIKey=FRRUPPDKKTVORB-CXTIUDGFSA-N

Data: 2 KI

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 = 50071551   
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
Plasmepsin 2


(Plasmodium falciparum)
BDBM50071551
PNG
(CHEMBL427946 | N-[(S)-1-(1-Benzyl-3-butylcarbamoyl...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OC)cc1OC)C(C)C
Show InChI InChI=1S/C29H41N3O6/c1-6-7-15-30-26(34)18-24(33)23(16-20-11-9-8-10-12-20)31-29(36)27(19(2)3)32-28(35)22-14-13-21(37-4)17-25(22)38-5/h8-14,17,19,23-24,27,33H,6-7,15-16,18H2,1-5H3,(H,30,34)(H,31,36)(H,32,35)/t23?,24?,27-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
500n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50071551
PNG
(CHEMBL427946 | N-[(S)-1-(1-Benzyl-3-butylcarbamoyl...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OC)cc1OC)C(C)C
Show InChI InChI=1S/C29H41N3O6/c1-6-7-15-30-26(34)18-24(33)23(16-20-11-9-8-10-12-20)31-29(36)27(19(2)3)32-28(35)22-14-13-21(37-4)17-25(22)38-5/h8-14,17,19,23-24,27,33H,6-7,15-16,18H2,1-5H3,(H,30,34)(H,31,36)(H,32,35)/t23?,24?,27-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
1.60E+3n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin D


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair