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BDBM50434675 CHEMBL2387502

SMILES: [O-][N+](=O)c1cccc(Cl)c1-c1nc2c([nH]1)c(=O)[nH]c1cc(ccc21)-c1ccccc1

InChI Key: InChIKey=SUERHDHTNGFCPM-UHFFFAOYSA-N

Data: 4 IC50

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 4 hits for monomerid = 50434675   
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
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50434675
PNG
(CHEMBL2387502)
Show SMILES [O-][N+](=O)c1cccc(Cl)c1-c1nc2c([nH]1)c(=O)[nH]c1cc(ccc21)-c1ccccc1
Show InChI InChI=1S/C22H13ClN4O3/c23-15-7-4-8-17(27(29)30)18(15)21-25-19-14-10-9-13(12-5-2-1-3-6-12)11-16(14)24-22(28)20(19)26-21/h1-11H,(H,24,28)(H,25,26)
PDB

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC/MS/MS analysis


Bioorg Med Chem 21: 2868-78 (2013)


Article DOI: 10.1016/j.bmc.2013.03.069
BindingDB Entry DOI: 10.7270/Q2JM2C1J
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50434675
PNG
(CHEMBL2387502)
Show SMILES [O-][N+](=O)c1cccc(Cl)c1-c1nc2c([nH]1)c(=O)[nH]c1cc(ccc21)-c1ccccc1
Show InChI InChI=1S/C22H13ClN4O3/c23-15-7-4-8-17(27(29)30)18(15)21-25-19-14-10-9-13(12-5-2-1-3-6-12)11-16(14)24-22(28)20(19)26-21/h1-11H,(H,24,28)(H,25,26)
PDB
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UniProtKB/SwissProt

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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 10n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 (unknown origin)-mediated PGE2 synthesis transfected in HEK293 cells coexpressing COX1 using arachidonic acid as substrate prein...


Bioorg Med Chem 21: 2868-78 (2013)


Article DOI: 10.1016/j.bmc.2013.03.069
BindingDB Entry DOI: 10.7270/Q2JM2C1J
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50434675
PNG
(CHEMBL2387502)
Show SMILES [O-][N+](=O)c1cccc(Cl)c1-c1nc2c([nH]1)c(=O)[nH]c1cc(ccc21)-c1ccccc1
Show InChI InChI=1S/C22H13ClN4O3/c23-15-7-4-8-17(27(29)30)18(15)21-25-19-14-10-9-13(12-5-2-1-3-6-12)11-16(14)24-22(28)20(19)26-21/h1-11H,(H,24,28)(H,25,26)
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Article
PubMed
n/an/a 2.00E+4n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS/MS analysis


Bioorg Med Chem 21: 2868-78 (2013)


Article DOI: 10.1016/j.bmc.2013.03.069
BindingDB Entry DOI: 10.7270/Q2JM2C1J
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50434675
PNG
(CHEMBL2387502)
Show SMILES [O-][N+](=O)c1cccc(Cl)c1-c1nc2c([nH]1)c(=O)[nH]c1cc(ccc21)-c1ccccc1
Show InChI InChI=1S/C22H13ClN4O3/c23-15-7-4-8-17(27(29)30)18(15)21-25-19-14-10-9-13(12-5-2-1-3-6-12)11-16(14)24-22(28)20(19)26-21/h1-11H,(H,24,28)(H,25,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis


Bioorg Med Chem 21: 2868-78 (2013)


Article DOI: 10.1016/j.bmc.2013.03.069
BindingDB Entry DOI: 10.7270/Q2JM2C1J
More data for this
Ligand-Target Pair