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BDBM50017846 3,5-DINITROCATECHOL::3,5-Dinitro-benzene-1,2-diol::CHEMBL168276

SMILES: Oc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O

InChI Key: InChIKey=VDCDWNDTNSWDFJ-UHFFFAOYSA-N

Data: 2 IC50

PDB links: 7 PDB IDs match 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 2 hits for monomerid = 50017846   
Target
(Institution)
LigandTarget
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
Transthyretin (TTR)


(Homo sapiens (Human))
BDBM50017846
PNG
(3,5-DINITROCATECHOL | 3,5-Dinitro-benzene-1,2-diol...)
Show SMILES Oc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
US Patent
n/an/a 741n/an/an/an/an/an/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
The FP assay was then adapted for HTS and used to screen ~120,000 small molecule library for compounds that displaced probe 5 from the T4 binding of ...


Citation and Details
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50017846
PNG
(3,5-DINITROCATECHOL | 3,5-Dinitro-benzene-1,2-diol...)
Show SMILES Oc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
PDB
Article
PubMed
n/an/a 12n/an/an/an/an/an/a



Orion Corporation Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.


J Med Chem 32: 841-6 (1989)

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