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BDBM50187253 ((3R)-1-(2-((3S)-2-hydroxy-5-oxotetrahydrofuran-3-ylamino)-2-oxoethyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)methyl 4-chloro-2-(trifluoromethyl)phenylcarbamate::((R)-1-(2-((3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-ylamino)-2-oxoethyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)methyl 4-chloro-2-(trifluoromethyl)phenylcarbamate::(4-Chloro-2-trifluoromethylphenyl)-carbamic acid 1-[(2-hydroxy-5-oxo-tetrahydrofuran-3(S)-ylcarbamoyl)-methyl]-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3(R)-ylmethyl ester::CHEMBL378223

SMILES: OC1OC(=O)C[C@@H]1NC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1

InChI Key: InChIKey=OERHYLYOHLZSHW-BBCCDPPWSA-N

Data: 1 KI  3 IC50

Find this compound or compounds like it in BindingDB or PDB:
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50187253   
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)
BDBM50187253
PNG
(((3R)-1-(2-((3S)-2-hydroxy-5-oxotetrahydrofuran-3-...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |c:20|
Show InChI InChI=1S/C30H24ClF3N4O7/c31-17-10-11-20(19(12-17)30(32,33)34)37-29(43)44-15-22-27(41)38(14-24(39)35-21-13-25(40)45-28(21)42)23-9-5-4-8-18(23)26(36-22)16-6-2-1-3-7-16/h1-12,21-22,28,42H,13-15H2,(H,35,39)(H,37,43)/t21-,22+,28?/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
4.00E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum Falcipain-2 after 10 to 15 mins


Eur J Med Chem 45: 3228-33 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.003
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50187253
PNG
(((3R)-1-(2-((3S)-2-hydroxy-5-oxotetrahydrofuran-3-...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |c:20|
Show InChI InChI=1S/C30H24ClF3N4O7/c31-17-10-11-20(19(12-17)30(32,33)34)37-29(43)44-15-22-27(41)38(14-24(39)35-21-13-25(40)45-28(21)42)23-9-5-4-8-18(23)26(36-22)16-6-2-1-3-7-16/h1-12,21-22,28,42H,13-15H2,(H,35,39)(H,37,43)/t21-,22+,28?/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.68E+3n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant FP2A fused with maltose binding protein


J Med Chem 49: 3064-7 (2006)


Article DOI: 10.1021/jm060405f
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50187253
PNG
(((3R)-1-(2-((3S)-2-hydroxy-5-oxotetrahydrofuran-3-...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |c:20|
Show InChI InChI=1S/C30H24ClF3N4O7/c31-17-10-11-20(19(12-17)30(32,33)34)37-29(43)44-15-22-27(41)38(14-24(39)35-21-13-25(40)45-28(21)42)23-9-5-4-8-18(23)26(36-22)16-6-2-1-3-7-16/h1-12,21-22,28,42H,13-15H2,(H,35,39)(H,37,43)/t21-,22+,28?/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
Falcipain 2B


(Plasmodium falciparum)
BDBM50187253
PNG
(((3R)-1-(2-((3S)-2-hydroxy-5-oxotetrahydrofuran-3-...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |c:20|
Show InChI InChI=1S/C30H24ClF3N4O7/c31-17-10-11-20(19(12-17)30(32,33)34)37-29(43)44-15-22-27(41)38(14-24(39)35-21-13-25(40)45-28(21)42)23-9-5-4-8-18(23)26(36-22)16-6-2-1-3-7-16/h1-12,21-22,28,42H,13-15H2,(H,35,39)(H,37,43)/t21-,22+,28?/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.59E+4n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant FP2B fused with maltose binding protein


J Med Chem 49: 3064-7 (2006)


Article DOI: 10.1021/jm060405f
More data for this
Ligand-Target Pair