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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cruzipain' and Ligand = 'BDBM50514684'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Cruzipain


(Trypanosoma cruzi)		BDBM50514684
PNG
(CHEMBL4434867)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)\C=C\c1ccccn1)OCc1ccccc1 |r|
Show InChI InChI=1S/C33H33N3O3/c37-32(35-30(20-19-26-12-4-1-5-13-26)22-21-29-18-10-11-23-34-29)31(24-27-14-6-2-7-15-27)36-33(38)39-25-28-16-8-3-9-17-28/h1-18,21-23,30-31H,19-20,24-25H2,(H,35,37)(H,36,38)/b22-21+/t30-,31-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 123n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured ...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50514684
PNG
(CHEMBL4434867)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)\C=C\c1ccccn1)OCc1ccccc1 |r|
Show InChI InChI=1S/C33H33N3O3/c37-32(35-30(20-19-26-12-4-1-5-13-26)22-21-29-18-10-11-23-34-29)31(24-27-14-6-2-7-15-27)36-33(38)39-25-28-16-8-3-9-17-28/h1-18,21-23,30-31H,19-20,24-25H2,(H,35,37)(H,36,38)/b22-21+/t30-,31-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 1.06E+3n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor complex using Cbz-Phe-Arg-AMC as substrate and measured up to ...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair