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BDBM163644 3[(6,8Dimethyl2oxo1Hquinolin3yl)methyl]3(2hydroxyethyl)1(4hydroxyphenyl)thiourea (Inhibitor R1)

SMILES: Cc1cc(C)c2[nH]c(=O)c(CN(CCO)C(=S)Nc3ccc(O)cc3)cc2c1

InChI Key: InChIKey=GJJDKMIHKNXATK-UHFFFAOYSA-N

Data: 1 KI

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 1 hit for monomerid = 163644   
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))
BDBM163644
PNG
(3[(6,8Dimethyl2oxo1Hquinolin3yl)methyl]3(2hydroxye...)
Show SMILES Cc1cc(C)c2[nH]c(=O)c(CN(CCO)C(=S)Nc3ccc(O)cc3)cc2c1
Show InChI InChI=1S/C21H23N3O3S/c1-13-9-14(2)19-15(10-13)11-16(20(27)23-19)12-24(7-8-25)21(28)22-17-3-5-18(26)6-4-17/h3-6,9-11,25-26H,7-8,12H2,1-2H3,(H,22,28)(H,23,27)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
1.90E+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 ÁL assay buffer, 5 ÁL inhibitor solution, 5 ÁL of 10 nM enz...


Chem Biol 22: 1238-49 (2015)


Article DOI: 10.1016/j.chembiol.2015.08.005
BindingDB Entry DOI: 10.7270/Q2Q52NCD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)