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BDBM163637 3[(6,7Dimethyl2oxo1,2dihydroquinolin3yl)methyl]3(2hydroxyethyl)1(3 methoxyphenyl)thiourea (Inh 2)::US9334288, 4

SMILES: COc1cccc(NC(=S)N(CCO)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1

InChI Key: InChIKey=ANZIHXJDZSQUFB-UHFFFAOYSA-N

Data: 3 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 7 hits for monomerid = 163637   
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))
BDBM163637
PNG
(3[(6,7Dimethyl2oxo1,2dihydroquinolin3yl)methyl]3(2...)
Show SMILES COc1cccc(NC(=S)N(CCO)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1
Show InChI InChI=1S/C22H25N3O3S/c1-14-9-16-11-17(21(27)24-20(16)10-15(14)2)13-25(7-8-26)22(29)23-18-5-4-6-19(12-18)28-3/h4-6,9-12,26H,7-8,13H2,1-3H3,(H,23,29)(H,24,27)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
210n/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 無 assay buffer, 5 無 inhibitor solution, 5 無 of 10 nM enz...


Chem Biol 22: 1238-49 (2015)

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


(Clostridium perfringens (Firmicutes))
BDBM163637
PNG
(3[(6,7Dimethyl2oxo1,2dihydroquinolin3yl)methyl]3(2...)
Show SMILES COc1cccc(NC(=S)N(CCO)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1
Show InChI InChI=1S/C22H25N3O3S/c1-14-9-16-11-17(21(27)24-20(16)10-15(14)2)13-25(7-8-26)22(29)23-18-5-4-6-19(12-18)28-3/h4-6,9-12,26H,7-8,13H2,1-3H3,(H,23,29)(H,24,27)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
1.10E+3n/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 無 assay buffer, 5 無 inhibitor solution, 5 無 of 10 nM enz...


Chem Biol 22: 1238-49 (2015)

More data for this
Ligand-Target Pair
Beta-glucuronidase (SaGUS)


(Streptococcus agalactiae (Firmicutes))
BDBM163637
PNG
(3[(6,7Dimethyl2oxo1,2dihydroquinolin3yl)methyl]3(2...)
Show SMILES COc1cccc(NC(=S)N(CCO)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1
Show InChI InChI=1S/C22H25N3O3S/c1-14-9-16-11-17(21(27)24-20(16)10-15(14)2)13-25(7-8-26)22(29)23-18-5-4-6-19(12-18)28-3/h4-6,9-12,26H,7-8,13H2,1-3H3,(H,23,29)(H,24,27)
PDB

KEGG

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
3.00E+3n/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 無 assay buffer, 5 無 inhibitor solution, 5 無 of 10 nM enz...


Chem Biol 22: 1238-49 (2015)

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


(Homo sapiens (Human))
BDBM163637
PNG
(3[(6,7Dimethyl2oxo1,2dihydroquinolin3yl)methyl]3(2...)
Show SMILES COc1cccc(NC(=S)N(CCO)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1
Show InChI InChI=1S/C22H25N3O3S/c1-14-9-16-11-17(21(27)24-20(16)10-15(14)2)13-25(7-8-26)22(29)23-18-5-4-6-19(12-18)28-3/h4-6,9-12,26H,7-8,13H2,1-3H3,(H,23,29)(H,24,27)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

US Patent
n/an/a 378n/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))
BDBM163637
PNG
(3[(6,7Dimethyl2oxo1,2dihydroquinolin3yl)methyl]3(2...)
Show SMILES COc1cccc(NC(=S)N(CCO)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1
Show InChI InChI=1S/C22H25N3O3S/c1-14-9-16-11-17(21(27)24-20(16)10-15(14)2)13-25(7-8-26)22(29)23-18-5-4-6-19(12-18)28-3/h4-6,9-12,26H,7-8,13H2,1-3H3,(H,23,29)(H,24,27)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

US Patent
n/an/an/an/a 28.3n/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))
BDBM163637
PNG
(3[(6,7Dimethyl2oxo1,2dihydroquinolin3yl)methyl]3(2...)
Show SMILES COc1cccc(NC(=S)N(CCO)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1
Show InChI InChI=1S/C22H25N3O3S/c1-14-9-16-11-17(21(27)24-20(16)10-15(14)2)13-25(7-8-26)22(29)23-18-5-4-6-19(12-18)28-3/h4-6,9-12,26H,7-8,13H2,1-3H3,(H,23,29)(H,24,27)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

US Patent
n/an/an/an/a 33.2n/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))
BDBM163637
PNG
(3[(6,7Dimethyl2oxo1,2dihydroquinolin3yl)methyl]3(2...)
Show SMILES COc1cccc(NC(=S)N(CCO)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1
Show InChI InChI=1S/C22H25N3O3S/c1-14-9-16-11-17(21(27)24-20(16)10-15(14)2)13-25(7-8-26)22(29)23-18-5-4-6-19(12-18)28-3/h4-6,9-12,26H,7-8,13H2,1-3H3,(H,23,29)(H,24,27)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

US Patent
n/an/a 369n/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