BindingDB logo
myBDB logout

BDBM50322347 (R)-Methyl4-(2-(3-((butylcarbamoyloxy)methyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-1-yl)acetamido)but-2-enoate::CHEMBL1171093

SMILES: CCCCNC(=O)OC[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)NC\C=C\C(=O)OC)C1=O

InChI Key: InChIKey=BQBDSIQQCULIEV-RCJYHZQCSA-N

Data: 3 KI

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 = 50322347   
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
Cathepsin L1


(Homo sapiens (Human))
BDBM50322347
PNG
((R)-Methyl4-(2-(3-((butylcarbamoyloxy)methyl)-2-ox...)
Show SMILES CCCCNC(=O)OC[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)NC\C=C\C(=O)OC)C1=O |r,t:10|
Show InChI InChI=1S/C28H32N4O6/c1-3-4-16-30-28(36)38-19-22-27(35)32(18-24(33)29-17-10-15-25(34)37-2)23-14-9-8-13-21(23)26(31-22)20-11-6-5-7-12-20/h5-15,22H,3-4,16-19H2,1-2H3,(H,29,33)(H,30,36)/b15-10+/t22-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.70E+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
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50322347
PNG
((R)-Methyl4-(2-(3-((butylcarbamoyloxy)methyl)-2-ox...)
Show SMILES CCCCNC(=O)OC[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)NC\C=C\C(=O)OC)C1=O |r,t:10|
Show InChI InChI=1S/C28H32N4O6/c1-3-4-16-30-28(36)38-19-22-27(35)32(18-24(33)29-17-10-15-25(34)37-2)23-14-9-8-13-21(23)26(31-22)20-11-6-5-7-12-20/h5-15,22H,3-4,16-19H2,1-2H3,(H,29,33)(H,30,36)/b15-10+/t22-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.04E+4n/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
Falcipain-2


(Plasmodium falciparum)
BDBM50322347
PNG
((R)-Methyl4-(2-(3-((butylcarbamoyloxy)methyl)-2-ox...)
Show SMILES CCCCNC(=O)OC[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)NC\C=C\C(=O)OC)C1=O |r,t:10|
Show InChI InChI=1S/C28H32N4O6/c1-3-4-16-30-28(36)38-19-22-27(35)32(18-24(33)29-17-10-15-25(34)37-2)23-14-9-8-13-21(23)26(31-22)20-11-6-5-7-12-20/h5-15,22H,3-4,16-19H2,1-2H3,(H,29,33)(H,30,36)/b15-10+/t22-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+5n/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