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BDBM50257018 (E)-methyl4-(2-((R,Z)-3-((4-chloro-2-(trifluoromethyl)phenylcarbamoyloxy)methyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-1-yl)acetamido)but-2-enoate::4-{2-[3-(4-Chloro-2-trifluoromethyl-phenylcarbamoyloxymethyl) (3R)-2-oxo-5-phenyl-2,3-dihydro-benzo[e][1,4]diazepin-1-yl]-acetylamino}-but-2-enoic acid methyl ester::CHEMBL501901

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

InChI Key: InChIKey=WFLUSHRKBAULOF-KGUVVTLUSA-N

Data: 6 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50257018   
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)
BDBM50257018
PNG
((E)-methyl4-(2-((R,Z)-3-((4-chloro-2-(trifluoromet...)
Show SMILES COC(=O)\C=C\CNC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |r,c:19|
Show InChI InChI=1S/C31H26ClF3N4O6/c1-44-27(41)12-7-15-36-26(40)17-39-25-11-6-5-10-21(25)28(19-8-3-2-4-9-19)37-24(29(39)42)18-45-30(43)38-23-14-13-20(32)16-22(23)31(33,34)35/h2-14,16,24H,15,17-18H2,1H3,(H,36,40)(H,38,43)/b12-7+/t24-/m1/s1
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17n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 after 10 min


Bioorg Med Chem 18: 4928-38 (2010)


Article DOI: 10.1016/j.bmc.2010.06.010
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50257018
PNG
((E)-methyl4-(2-((R,Z)-3-((4-chloro-2-(trifluoromet...)
Show SMILES COC(=O)\C=C\CNC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |r,c:19|
Show InChI InChI=1S/C31H26ClF3N4O6/c1-44-27(41)12-7-15-36-26(40)17-39-25-11-6-5-10-21(25)28(19-8-3-2-4-9-19)37-24(29(39)42)18-45-30(43)38-23-14-13-20(32)16-22(23)31(33,34)35/h2-14,16,24H,15,17-18H2,1H3,(H,36,40)(H,38,43)/b12-7+/t24-/m1/s1
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810n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain after 10 mins


Bioorg Med Chem 18: 4928-38 (2010)


Article DOI: 10.1016/j.bmc.2010.06.010
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50257018
PNG
((E)-methyl4-(2-((R,Z)-3-((4-chloro-2-(trifluoromet...)
Show SMILES COC(=O)\C=C\CNC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |r,c:19|
Show InChI InChI=1S/C31H26ClF3N4O6/c1-44-27(41)12-7-15-36-26(40)17-39-25-11-6-5-10-21(25)28(19-8-3-2-4-9-19)37-24(29(39)42)18-45-30(43)38-23-14-13-20(32)16-22(23)31(33,34)35/h2-14,16,24H,15,17-18H2,1H3,(H,36,40)(H,38,43)/b12-7+/t24-/m1/s1
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7.30E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of cathepsin B (unknown origin)


J Med Chem 52: 2157-60 (2009)


Article DOI: 10.1021/jm900047j
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50257018
PNG
((E)-methyl4-(2-((R,Z)-3-((4-chloro-2-(trifluoromet...)
Show SMILES COC(=O)\C=C\CNC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |r,c:19|
Show InChI InChI=1S/C31H26ClF3N4O6/c1-44-27(41)12-7-15-36-26(40)17-39-25-11-6-5-10-21(25)28(19-8-3-2-4-9-19)37-24(29(39)42)18-45-30(43)38-23-14-13-20(32)16-22(23)31(33,34)35/h2-14,16,24H,15,17-18H2,1H3,(H,36,40)(H,38,43)/b12-7+/t24-/m1/s1
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7.30E+3n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin B


Bioorg Med Chem 18: 4928-38 (2010)


Article DOI: 10.1016/j.bmc.2010.06.010
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50257018
PNG
((E)-methyl4-(2-((R,Z)-3-((4-chloro-2-(trifluoromet...)
Show SMILES COC(=O)\C=C\CNC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |r,c:19|
Show InChI InChI=1S/C31H26ClF3N4O6/c1-44-27(41)12-7-15-36-26(40)17-39-25-11-6-5-10-21(25)28(19-8-3-2-4-9-19)37-24(29(39)42)18-45-30(43)38-23-14-13-20(32)16-22(23)31(33,34)35/h2-14,16,24H,15,17-18H2,1H3,(H,36,40)(H,38,43)/b12-7+/t24-/m1/s1
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8.40E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L (unknown origin)


J Med Chem 52: 2157-60 (2009)


Article DOI: 10.1021/jm900047j
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50257018
PNG
((E)-methyl4-(2-((R,Z)-3-((4-chloro-2-(trifluoromet...)
Show SMILES COC(=O)\C=C\CNC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |r,c:19|
Show InChI InChI=1S/C31H26ClF3N4O6/c1-44-27(41)12-7-15-36-26(40)17-39-25-11-6-5-10-21(25)28(19-8-3-2-4-9-19)37-24(29(39)42)18-45-30(43)38-23-14-13-20(32)16-22(23)31(33,34)35/h2-14,16,24H,15,17-18H2,1H3,(H,36,40)(H,38,43)/b12-7+/t24-/m1/s1
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UniChem
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8.40E+3n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem 18: 4928-38 (2010)


Article DOI: 10.1016/j.bmc.2010.06.010
More data for this
Ligand-Target Pair