BindingDB logo
myBDB logout

BDBM50322348 (R)-Methyl4-(2-(3-((cyclohexylcarbamoyloxy)methyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-1-yl)acetamido)but-2-enoate::CHEMBL1171094

SMILES: COC(=O)\C=C\CNC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)NC2CCCCC2)C1=O)c1ccccc1

InChI Key: InChIKey=IPRYOVAALHXMID-AFAPPVNZSA-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 = 50322348   
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 (B and K)


(Homo sapiens (Human))
BDBM50322348
PNG
((R)-Methyl4-(2-(3-((cyclohexylcarbamoyloxy)methyl)...)
Show SMILES COC(=O)\C=C\CNC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)NC2CCCCC2)C1=O)c1ccccc1 |r,c:19|
Show InChI InChI=1S/C30H34N4O6/c1-39-27(36)17-10-18-31-26(35)19-34-25-16-9-8-15-23(25)28(21-11-4-2-5-12-21)33-24(29(34)37)20-40-30(38)32-22-13-6-3-7-14-22/h2,4-5,8-12,15-17,22,24H,3,6-7,13-14,18-20H2,1H3,(H,31,35)(H,32,38)/b17-10+/t24-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.24E+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
Cathepsin L1


(Homo sapiens (Human))
BDBM50322348
PNG
((R)-Methyl4-(2-(3-((cyclohexylcarbamoyloxy)methyl)...)
Show SMILES COC(=O)\C=C\CNC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)NC2CCCCC2)C1=O)c1ccccc1 |r,c:19|
Show InChI InChI=1S/C30H34N4O6/c1-39-27(36)17-10-18-31-26(35)19-34-25-16-9-8-15-23(25)28(21-11-4-2-5-12-21)33-24(29(34)37)20-40-30(38)32-22-13-6-3-7-14-22/h2,4-5,8-12,15-17,22,24H,3,6-7,13-14,18-20H2,1H3,(H,31,35)(H,32,38)/b17-10+/t24-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
7.65E+4n/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
Falcipain-2


(Plasmodium falciparum)
BDBM50322348
PNG
((R)-Methyl4-(2-(3-((cyclohexylcarbamoyloxy)methyl)...)
Show SMILES COC(=O)\C=C\CNC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)NC2CCCCC2)C1=O)c1ccccc1 |r,c:19|
Show InChI InChI=1S/C30H34N4O6/c1-39-27(36)17-10-18-31-26(35)19-34-25-16-9-8-15-23(25)28(21-11-4-2-5-12-21)33-24(29(34)37)20-40-30(38)32-22-13-6-3-7-14-22/h2,4-5,8-12,15-17,22,24H,3,6-7,13-14,18-20H2,1H3,(H,31,35)(H,32,38)/b17-10+/t24-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
8.90E+4n/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