new BindingDB logo
myBDB logout

BDBM50071552 1-{[(1S,2S)-1-(1-Benzyl-3-butylcarbamoyl-2-hydroxy-propylcarbamoyl)-2-methyl-butylcarbamoyl]-methyl}-4-phenyl-piperidine-4-carboxylic acid amide::CHEMBL305635

SMILES: CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)CN1CCC(CC1)(C(N)=O)c1ccccc1)[C@@H](C)CC

InChI Key: InChIKey=HRWQNVARHISMJN-HTWIIDBLSA-N

Data: 1 KI  1 IC50

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 = 50071552   
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)
BDBM50071552
PNG
(1-{[(1S,2S)-1-(1-Benzyl-3-butylcarbamoyl-2-hydroxy...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)CN1CCC(CC1)(C(N)=O)c1ccccc1)[C@@H](C)CC
Show InChI InChI=1S/C35H51N5O5/c1-4-6-19-37-30(42)23-29(41)28(22-26-13-9-7-10-14-26)38-33(44)32(25(3)5-2)39-31(43)24-40-20-17-35(18-21-40,34(36)45)27-15-11-8-12-16-27/h7-16,25,28-29,32,41H,4-6,17-24H2,1-3H3,(H2,36,45)(H,37,42)(H,38,44)(H,39,43)/t25-,28?,29?,32-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
410n/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))
BDBM50071552
PNG
(1-{[(1S,2S)-1-(1-Benzyl-3-butylcarbamoyl-2-hydroxy...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)CN1CCC(CC1)(C(N)=O)c1ccccc1)[C@@H](C)CC
Show InChI InChI=1S/C35H51N5O5/c1-4-6-19-37-30(42)23-29(41)28(22-26-13-9-7-10-14-26)38-33(44)32(25(3)5-2)39-31(43)24-40-20-17-35(18-21-40,34(36)45)27-15-11-8-12-16-27/h7-16,25,28-29,32,41H,4-6,17-24H2,1-3H3,(H2,36,45)(H,37,42)(H,38,44)(H,39,43)/t25-,28?,29?,32-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 5.50E+3n/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