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BDBM16503 CA inhibitor 6::CA074Me::PrNH-tES-Ile-Pro-OMe::epoxysuccinyl derivative 6::methyl (2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]formamido}pentanoyl]pyrrolidine-2-carboxylate::methyl N-{[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-prolinate

SMILES: [H][C@@]1(O[C@]1([H])C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)OC)C(=O)NCCC

InChI Key: InChIKey=XGWSRLSPWIEMLQ-YTFOTSKYSA-N

Data: 2 IC50

PDB links: 1 PDB ID matches this monomer.

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 16503   
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)
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
PDB
MMDB

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DrugBank
PC cid
PC sid
PDB
UniChem

Similars

DrugBank
PDB
Article
PubMed
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


(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
PDB
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PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
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)