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BDBM163643 2[4(2H1,3benzodioxol5ylmethyl)piperazin1yl]N(2,5dimethoxycyclohexyl)acetamide (Inh 8)::US9334288, 8

SMILES: COC1CCC(OC)C(C1)NC(=O)CN1CCN(Cc2ccc3OCOc3c2)CC1

InChI Key: InChIKey=AOKPSAUXHJHABU-UHFFFAOYNA-N

Data: 1 KI  2 IC50  2 EC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 163643   
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
Beta-glucuronidase (EcGUS)


(Escherichia coli (Enterobacteria))
BDBM163643
PNG
(2[4(2H1,3benzodioxol5ylmethyl)piperazin1yl]N(2,5di...)
Show SMILES COC1CCC(OC)C(C1)NC(=O)CN1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1/C22H33N3O5/c1-27-17-4-6-19(28-2)18(12-17)23-22(26)14-25-9-7-24(8-10-25)13-16-3-5-20-21(11-16)30-15-29-20/h3,5,11,17-19H,4,6-10,12-15H2,1-2H3,(H,23,26)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
960n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill



Assay Description
Reactions were conducted similarly to the kinetic assays but the reaction consisted of 10 ÁL assay buffer, 5 ÁL inhibitor solution, 5 ÁL of 10 nM enz...


Chem Biol 22: 1238-49 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
beta-Glucuronidase (β-glucuronidase)


(Homo sapiens (Human))
BDBM163643
PNG
(2[4(2H1,3benzodioxol5ylmethyl)piperazin1yl]N(2,5di...)
Show SMILES COC1CCC(OC)C(C1)NC(=O)CN1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1/C22H33N3O5/c1-27-17-4-6-19(28-2)18(12-17)23-22(26)14-25-9-7-24(8-10-25)13-16-3-5-20-21(11-16)30-15-29-20/h3,5,11,17-19H,4,6-10,12-15H2,1-2H3,(H,23,26)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
US Patent
n/an/an/an/a 793n/an/an/an/a



The University of North Carolina at Chapel Hill

US Patent


Assay Description
PheG Assay: Two ▀-glucuronidase activity assays were employed to examine the potency of inhibitors both in vitro and in cell-based studies. An absorb...


Citation and Details
More data for this
Ligand-Target Pair
beta-Glucuronidase (β-glucuronidase)


(Homo sapiens (Human))
BDBM163643
PNG
(2[4(2H1,3benzodioxol5ylmethyl)piperazin1yl]N(2,5di...)
Show SMILES COC1CCC(OC)C(C1)NC(=O)CN1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1/C22H33N3O5/c1-27-17-4-6-19(28-2)18(12-17)23-22(26)14-25-9-7-24(8-10-25)13-16-3-5-20-21(11-16)30-15-29-20/h3,5,11,17-19H,4,6-10,12-15H2,1-2H3,(H,23,26)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
US Patent
n/an/a 722n/an/an/an/an/an/a



The University of North Carolina at Chapel Hill

US Patent


Assay Description
PheG Assay: Two ▀-glucuronidase activity assays were employed to examine the potency of inhibitors both in vitro and in cell-based studies. An absorb...


Citation and Details
More data for this
Ligand-Target Pair
beta-Glucuronidase (β-glucuronidase)


(Homo sapiens (Human))
BDBM163643
PNG
(2[4(2H1,3benzodioxol5ylmethyl)piperazin1yl]N(2,5di...)
Show SMILES COC1CCC(OC)C(C1)NC(=O)CN1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1/C22H33N3O5/c1-27-17-4-6-19(28-2)18(12-17)23-22(26)14-25-9-7-24(8-10-25)13-16-3-5-20-21(11-16)30-15-29-20/h3,5,11,17-19H,4,6-10,12-15H2,1-2H3,(H,23,26)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
US Patent
n/an/a 740n/an/an/an/an/an/a



The University of North Carolina at Chapel Hill

US Patent


Assay Description
PNPG Assay: Two ▀-glucuronidase activity assays were employed to examine the potency of inhibitors both in vitro and in cell-based studies. An absorb...


Citation and Details
More data for this
Ligand-Target Pair
beta-Glucuronidase (β-glucuronidase)


(Homo sapiens (Human))
BDBM163643
PNG
(2[4(2H1,3benzodioxol5ylmethyl)piperazin1yl]N(2,5di...)
Show SMILES COC1CCC(OC)C(C1)NC(=O)CN1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1/C22H33N3O5/c1-27-17-4-6-19(28-2)18(12-17)23-22(26)14-25-9-7-24(8-10-25)13-16-3-5-20-21(11-16)30-15-29-20/h3,5,11,17-19H,4,6-10,12-15H2,1-2H3,(H,23,26)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
US Patent
n/an/an/an/a 777n/an/an/an/a



The University of North Carolina at Chapel Hill

US Patent


Assay Description
PNPG Assay: Two ▀-glucuronidase activity assays were employed to examine the potency of inhibitors both in vitro and in cell-based studies. An absorb...


Citation and Details
More data for this
Ligand-Target Pair