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BDBM50330736 4-((benzyl(methyl)amino)methyl)-2-(2-chloro-4-fluorophenyl)-5-(3-methoxypropyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione::CHEMBL1277582

SMILES: COCCCn1c(CN(C)Cc2ccccc2)c2c(cc1=O)[nH]n(-c1ccc(F)cc1Cl)c2=O

InChI Key: InChIKey=KZFGWGKWQXABEX-UHFFFAOYSA-N

Data: 1 KI  2 IC50

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50330736   
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
NADPH oxidase 4


(Homo sapiens)
BDBM50330736
PNG
(4-((benzyl(methyl)amino)methyl)-2-(2-chloro-4-fluo...)
Show SMILES COCCCn1c(CN(C)Cc2ccccc2)c2c(cc1=O)[nH]n(-c1ccc(F)cc1Cl)c2=O
Show InChI InChI=1S/C25H26ClFN4O3/c1-29(15-17-7-4-3-5-8-17)16-22-24-20(14-23(32)30(22)11-6-12-34-2)28-31(25(24)33)21-10-9-18(27)13-19(21)26/h3-5,7-10,13-14,28H,6,11-12,15-16H2,1-2H3
KEGG

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PC cid
PC sid
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Article
PubMed
165n/an/an/an/an/an/an/an/a



Genkyotex, S.A.

Curated by ChEMBL


Assay Description
Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH


J Med Chem 53: 7715-30 (2010)


Article DOI: 10.1021/jm100773e
BindingDB Entry DOI: 10.7270/Q2KH0NKJ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50330736
PNG
(4-((benzyl(methyl)amino)methyl)-2-(2-chloro-4-fluo...)
Show SMILES COCCCn1c(CN(C)Cc2ccccc2)c2c(cc1=O)[nH]n(-c1ccc(F)cc1Cl)c2=O
Show InChI InChI=1S/C25H26ClFN4O3/c1-29(15-17-7-4-3-5-8-17)16-22-24-20(14-23(32)30(22)11-6-12-34-2)28-31(25(24)33)21-10-9-18(27)13-19(21)26/h3-5,7-10,13-14,28H,6,11-12,15-16H2,1-2H3
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KEGG

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UniChem

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Article
PubMed
n/an/a 1.30E+4n/an/an/an/an/an/a



Genkyotex, S.A.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


J Med Chem 53: 7715-30 (2010)


Article DOI: 10.1021/jm100773e
BindingDB Entry DOI: 10.7270/Q2KH0NKJ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50330736
PNG
(4-((benzyl(methyl)amino)methyl)-2-(2-chloro-4-fluo...)
Show SMILES COCCCn1c(CN(C)Cc2ccccc2)c2c(cc1=O)[nH]n(-c1ccc(F)cc1Cl)c2=O
Show InChI InChI=1S/C25H26ClFN4O3/c1-29(15-17-7-4-3-5-8-17)16-22-24-20(14-23(32)30(22)11-6-12-34-2)28-31(25(24)33)21-10-9-18(27)13-19(21)26/h3-5,7-10,13-14,28H,6,11-12,15-16H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents


Similars

Article
PubMed
n/an/a 900n/an/an/an/an/an/a



Genkyotex, S.A.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


J Med Chem 53: 7715-30 (2010)


Article DOI: 10.1021/jm100773e
BindingDB Entry DOI: 10.7270/Q2KH0NKJ
More data for this
Ligand-Target Pair