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PDB code 3AI8

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data   
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
Cathepsin (B and K)

  (256/256 = 100%)
(Homo sapiens)
BDBM64987
PNG
(5-nitro-8-quinolinol | 5-nitroquinolin-8-ol | 8-HY...)
Show SMILES Oc1ccc([N+]([O-])=O)c2cccnc12
Show InChI InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H
PDB
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PubMed
3.95E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Mixed inhibition of cathepsin B (unknown origin) endopeptidase activity assessed as inhibition constant for enzyme-substrate-inhibitor complex


J Med Chem 56: 521-33 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin (B and K)

  (256/256 = 100%)
(Homo sapiens)
BDBM64987
PNG
(5-nitro-8-quinolinol | 5-nitroquinolin-8-ol | 8-HY...)
Show SMILES Oc1ccc([N+]([O-])=O)c2cccnc12
Show InChI InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H
PDB
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PubMed
1.54E+5n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Mixed inhibition of cathepsin B (unknown origin) endopeptidase activity assessed as inhibition constant for enzyme-inhibitor complex


J Med Chem 56: 521-33 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin (B and K)

  (256/256 = 100%)
(Homo sapiens)
BDBM64987
PNG
(5-nitro-8-quinolinol | 5-nitroquinolin-8-ol | 8-HY...)
Show SMILES Oc1ccc([N+]([O-])=O)c2cccnc12
Show InChI InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

DrugBank
PC cid
PC sid
PDB
UniChem

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PDB
Article
PubMed
2.72E+5n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of cathepsin B (unknown origin) exopeptidase activity assessed as inhibition constant for enzyme-inhibitor complex


J Med Chem 56: 521-33 (2013)

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