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BDBM50371563 CHEMBL272015

SMILES: CS(=O)(=O)C=C[C@H](CCc1ccccc1)NC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1

InChI Key: InChIKey=PVAHZANMBSQBFY-GMCHKSTQSA-N

Data: 2 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 3 hits for monomerid = 50371563   
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
Falcipain-2


(Plasmodium falciparum)
BDBM50371563
PNG
(CHEMBL272015)
Show SMILES CS(=O)(=O)C=C[C@H](CCc1ccccc1)NC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |w:4.3,c:28|
Show InChI InChI=1S/C38H34ClF3N4O6S/c1-53(50,51)21-20-28(18-16-25-10-4-2-5-11-25)43-34(47)23-46-33-15-9-8-14-29(33)35(26-12-6-3-7-13-26)44-32(36(46)48)24-52-37(49)45-31-19-17-27(39)22-30(31)38(40,41)42/h2-15,17,19-22,28,32H,16,18,23-24H2,1H3,(H,43,47)(H,45,49)/t28-,32+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
390n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2


J Med Chem 51: 988-96 (2008)


Article DOI: 10.1021/jm701141u
BindingDB Entry DOI: 10.7270/Q2SX6F2M
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50371563
PNG
(CHEMBL272015)
Show SMILES CS(=O)(=O)C=C[C@H](CCc1ccccc1)NC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |w:4.3,c:28|
Show InChI InChI=1S/C38H34ClF3N4O6S/c1-53(50,51)21-20-28(18-16-25-10-4-2-5-11-25)43-34(47)23-46-33-15-9-8-14-29(33)35(26-12-6-3-7-13-26)44-32(36(46)48)24-52-37(49)45-31-19-17-27(39)22-30(31)38(40,41)42/h2-15,17,19-22,28,32H,16,18,23-24H2,1H3,(H,43,47)(H,45,49)/t28-,32+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.45E+4n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin B


J Med Chem 51: 988-96 (2008)


Article DOI: 10.1021/jm701141u
BindingDB Entry DOI: 10.7270/Q2SX6F2M
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50371563
PNG
(CHEMBL272015)
Show SMILES CS(=O)(=O)C=C[C@H](CCc1ccccc1)NC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |w:4.3,c:28|
Show InChI InChI=1S/C38H34ClF3N4O6S/c1-53(50,51)21-20-28(18-16-25-10-4-2-5-11-25)43-34(47)23-46-33-15-9-8-14-29(33)35(26-12-6-3-7-13-26)44-32(36(46)48)24-52-37(49)45-31-19-17-27(39)22-30(31)38(40,41)42/h2-15,17,19-22,28,32H,16,18,23-24H2,1H3,(H,43,47)(H,45,49)/t28-,32+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.00E+3n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2


J Med Chem 51: 988-96 (2008)


Article DOI: 10.1021/jm701141u
BindingDB Entry DOI: 10.7270/Q2SX6F2M
More data for this
Ligand-Target Pair