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2 similar compounds to monomer 50017848

Compile data set for download or QSAR
Wt: 237.2
BDBM50017852
Wt: 414.3
BDBM50017865

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50017852,50017865   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50017865
PNG
(2,5-Bis-(3,4-dihydroxy-5-nitro-benzylidene)-cyclop...)
Show SMILES Oc1cc(\C=C2/CC\C(=C/c3cc(O)c(O)c(c3)[N+]([O-])=O)C2=O)cc(c1O)[N+]([O-])=O
Show InChI InChI=1S/C19H14N2O9/c22-15-7-9(5-13(18(15)25)20(27)28)3-11-1-2-12(17(11)24)4-10-6-14(21(29)30)19(26)16(23)8-10/h3-8,22-23,25-26H,1-2H2/b11-3+,12-4+
PDB
MMDB

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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3n/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)


Article DOI: 10.1021/jm00124a017
BindingDB Entry DOI: 10.7270/Q2GF0SHP
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50017852
PNG
(4-(3,4-Dihydroxy-5-nitro-phenyl)-3-methyl-but-3-en...)
Show SMILES CC(=O)C(C)=Cc1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C11H11NO5/c1-6(7(2)13)3-8-4-9(12(16)17)11(15)10(14)5-8/h3-5,14-15H,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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)


Article DOI: 10.1021/jm00124a017
BindingDB Entry DOI: 10.7270/Q2GF0SHP
More data for this
Ligand-Target Pair