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PDB code 2DC9

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 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)

  (226/256 = 88%)
(Homo sapiens)
BDBM16503
PNG
(CA inhibitor 6 | CA074Me | PrNH-tES-Ile-Pro-OMe | ...)
Show SMILES CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)OC
Show InChI InChI=1S/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)/t11-,12-,13-,14-,15-/m0/s1
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n/an/a 80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of cathepsin-B using Z-Arg-Arg AMC as substrate by fluorescence assay


ACS Med Chem Lett 3: 920-924 (2012)

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

  (256/256 = 100%)
(Bos taurus (bovine))
BDBM16503
PNG
(CA inhibitor 6 | CA074Me | PrNH-tES-Ile-Pro-OMe | ...)
Show SMILES CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)OC
Show InChI InChI=1S/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)/t11-,12-,13-,14-,15-/m0/s1
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n/an/a 6.80E+4n/an/an/an/a6.040



Osaka University of Pharmaceutical Sciences



Assay Description
Inhibitory activities (IC50, concentration of 50% inhibition) of compounds for bovine CB in vitro were determined by monitoring the cleavage of fluor...


J Mol Biol 362: 979-93 (2006)

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

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