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PubMed code 1895310

Compile data set for download or QSAR
Found 9 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50009741
PNG
(1-Ethyl-phenoxathiine 10,10-dioxide | CHEMBL66225)
Show SMILES CCc1cccc2Oc3ccccc3S(=O)(=O)c12
Show InChI InChI=1S/C14H12O3S/c1-2-10-6-5-8-12-14(10)18(15,16)13-9-4-3-7-11(13)17-12/h3-9H,2H2,1H3
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

PubMed
10n/an/an/an/an/an/an/an/a



Burroughs Wellcome Co.

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound towards Monoamine Oxidase A in human


Citation and Details
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50009741
PNG
(1-Ethyl-phenoxathiine 10,10-dioxide | CHEMBL66225)
Show SMILES CCc1cccc2Oc3ccccc3S(=O)(=O)c12
Show InChI InChI=1S/C14H12O3S/c1-2-10-6-5-8-12-14(10)18(15,16)13-9-4-3-7-11(13)17-12/h3-9H,2H2,1H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

PubMed
10n/an/an/an/an/an/an/an/a



Burroughs Wellcome Co.

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound towards Monoamine Oxidase A in rat


Citation and Details
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50009746
PNG
(2-(10,10-Dioxo-10H-10lambda*6*-phenoxathiin-1-yl)-...)
Show SMILES OCCc1cccc2Oc3ccccc3S(=O)(=O)c12
Show InChI InChI=1S/C14H12O4S/c15-9-8-10-4-3-6-12-14(10)19(16,17)13-7-2-1-5-11(13)18-12/h1-7,15H,8-9H2
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 20n/an/an/an/an/an/a



Burroughs Wellcome Co.

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of Monoamine Oxidase A from rat brain


Citation and Details
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50009741
PNG
(1-Ethyl-phenoxathiine 10,10-dioxide | CHEMBL66225)
Show SMILES CCc1cccc2Oc3ccccc3S(=O)(=O)c12
Show InChI InChI=1S/C14H12O3S/c1-2-10-6-5-8-12-14(10)18(15,16)13-9-4-3-7-11(13)17-12/h3-9H,2H2,1H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

PubMed
n/an/a 35n/an/an/an/an/an/a



Burroughs Wellcome Co.

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of Monoamine Oxidase A from rat brain


Citation and Details
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50009745
PNG
(1-Vinyl-phenoxathiine 10,10-dioxide | CHEMBL66723)
Show SMILES C=Cc1cccc2Oc3ccccc3S(=O)(=O)c12
Show InChI InChI=1S/C14H10O3S/c1-2-10-6-5-8-12-14(10)18(15,16)13-9-4-3-7-11(13)17-12/h2-9H,1H2
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 40n/an/an/an/an/an/a



Burroughs Wellcome Co.

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of Monoamine Oxidase A from rat brain


Citation and Details
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50009747
PNG
(1-(10,10-Dioxo-10H-10lambda*6*-phenoxathiin-1-yl)-...)
Show SMILES CC(O)c1cccc2Oc3ccccc3S(=O)(=O)c12
Show InChI InChI=1S/C14H12O4S/c1-9(15)10-5-4-7-12-14(10)19(16,17)13-8-3-2-6-11(13)18-12/h2-9,15H,1H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 400n/an/an/an/an/an/a



Burroughs Wellcome Co.

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of Monoamine Oxidase A from rat brain


Citation and Details
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50009743
PNG
(1-(10,10-Dioxo-10H-10lambda*6*-phenoxathiin-1-yl)-...)
Show SMILES OCC(O)c1cccc2Oc3ccccc3S(=O)(=O)c12
Show InChI InChI=1S/C14H12O5S/c15-8-10(16)9-4-3-6-12-14(9)20(17,18)13-7-2-1-5-11(13)19-12/h1-7,10,15-16H,8H2
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.20E+3n/an/an/an/an/an/a



Burroughs Wellcome Co.

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of Monoamine Oxidase A from rat brain


Citation and Details
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50009744
PNG
(1-(10,10-Dioxo-10H-10lambda*6*-phenoxathiin-1-yl)-...)
Show SMILES CC(=O)c1cccc2Oc3ccccc3S(=O)(=O)c12
Show InChI InChI=1S/C14H10O4S/c1-9(15)10-5-4-7-12-14(10)19(16,17)13-8-3-2-6-11(13)18-12/h2-8H,1H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



Burroughs Wellcome Co.

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of Monoamine Oxidase A from rat brain


Citation and Details
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50009742
PNG
((10,10-Dioxo-10H-10lambda*6*-phenoxathiin-1-yl)-ac...)
Show SMILES OC(=O)Cc1cccc2Oc3ccccc3S(=O)(=O)c12
Show InChI InChI=1S/C14H10O5S/c15-13(16)8-9-4-3-6-11-14(9)20(17,18)12-7-2-1-5-10(12)19-11/h1-7H,8H2,(H,15,16)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 3.00E+4n/an/an/an/an/an/a



Burroughs Wellcome Co.

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of Monoamine Oxidase A from rat brain


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%