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BDBM50371564 CHEMBL403991

SMILES: CCS(=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=SQGORGFXCWFDEK-RYCFQHDISA-N

Data: 3 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 4 hits for monomerid = 50371564   
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)
BDBM50371564
PNG
(CHEMBL403991)
Show SMILES CCS(=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:5.4,c:29|
Show InChI InChI=1S/C39H36ClF3N4O6S/c1-2-54(51,52)22-21-29(19-17-26-11-5-3-6-12-26)44-35(48)24-47-34-16-10-9-15-30(34)36(27-13-7-4-8-14-27)45-33(37(47)49)25-53-38(50)46-32-20-18-28(40)23-31(32)39(41,42)43/h3-16,18,20-23,29,33H,2,17,19,24-25H2,1H3,(H,44,48)(H,46,50)/t29-,33+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
320n/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
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50371564
PNG
(CHEMBL403991)
Show SMILES CCS(=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:5.4,c:29|
Show InChI InChI=1S/C39H36ClF3N4O6S/c1-2-54(51,52)22-21-29(19-17-26-11-5-3-6-12-26)44-35(48)24-47-34-16-10-9-15-30(34)36(27-13-7-4-8-14-27)45-33(37(47)49)25-53-38(50)46-32-20-18-28(40)23-31(32)39(41,42)43/h3-16,18,20-23,29,33H,2,17,19,24-25H2,1H3,(H,44,48)(H,46,50)/t29-,33+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
4.40E+3n/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
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50371564
PNG
(CHEMBL403991)
Show SMILES CCS(=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:5.4,c:29|
Show InChI InChI=1S/C39H36ClF3N4O6S/c1-2-54(51,52)22-21-29(19-17-26-11-5-3-6-12-26)44-35(48)24-47-34-16-10-9-15-30(34)36(27-13-7-4-8-14-27)45-33(37(47)49)25-53-38(50)46-32-20-18-28(40)23-31(32)39(41,42)43/h3-16,18,20-23,29,33H,2,17,19,24-25H2,1H3,(H,44,48)(H,46,50)/t29-,33+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.35E+4n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


J Med Chem 51: 988-96 (2008)


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


(Plasmodium falciparum)
BDBM50371564
PNG
(CHEMBL403991)
Show SMILES CCS(=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:5.4,c:29|
Show InChI InChI=1S/C39H36ClF3N4O6S/c1-2-54(51,52)22-21-29(19-17-26-11-5-3-6-12-26)44-35(48)24-47-34-16-10-9-15-30(34)36(27-13-7-4-8-14-27)45-33(37(47)49)25-53-38(50)46-32-20-18-28(40)23-31(32)39(41,42)43/h3-16,18,20-23,29,33H,2,17,19,24-25H2,1H3,(H,44,48)(H,46,50)/t29-,33+/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
More data for this
Ligand-Target Pair