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PDB code 3KKU

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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

  (215/215 = 100%)
(Trypanosoma cruzi)
BDBM50322742
PNG
(CHEMBL1173694 | N-(2-(1H-benzo[d]imidazol-2-yl)eth...)
Show SMILES Brc1ccccc1OCC(=O)NCCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C17H16BrN3O2/c18-12-5-1-4-8-15(12)23-11-17(22)19-10-9-16-20-13-6-2-3-7-14(13)21-16/h1-8H,9-11H2,(H,19,22)(H,20,21)
PDB
MMDB

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PC sid
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AffyNet 
MMDB
PDB
Article
PubMed
2.00E+3n/an/an/an/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage by competetive binding assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cruzipain

  (215/215 = 100%)
(Trypanosoma cruzi)
BDBM50322742
PNG
(CHEMBL1173694 | N-(2-(1H-benzo[d]imidazol-2-yl)eth...)
Show SMILES Brc1ccccc1OCC(=O)NCCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C17H16BrN3O2/c18-12-5-1-4-8-15(12)23-11-17(22)19-10-9-16-20-13-6-2-3-7-14(13)21-16/h1-8H,9-11H2,(H,19,22)(H,20,21)
PDB
MMDB

SMPDB pathway

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
MMDB
PDB
Article
PubMed
n/an/a 800n/an/an/an/an/an/a



Universidade de S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzaine expressed in Escherichia coli SG13009 using Z-FR-AMC as substrate after 5 mins


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output