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BDBM50000778 (nifedipine) 2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid dimethyl ester::1H-Pyrazolo[3,4-d]pyrimidin-4-ol::2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid dimethyl ester::CHEMBL193::cid_4485::nifedipine

SMILES: COC([O-])=C1C(C(C(=[OH+])OC)=C(C)N=C1C)c1ccccc1[N+]([O-])=O

InChI Key: InChIKey=HZAYOBLZTKMKJT-UHFFFAOYSA-N

Data: 6 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 6 hits for monomerid = 50000778   
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
neuronal munc18-1 binding protein


(Rattus norvegicus)
BDBM50000778
PNG
((nifedipine) 2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-d...)
Show SMILES COC([O-])=C1C(C(C(=[OH+])OC)=C(C)N=C1C)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,20H,1-4H3
PDB
MMDB

KEGG

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PCBioAssay
n/an/a 1.01E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM50000778
PNG
((nifedipine) 2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-d...)
Show SMILES COC([O-])=C1C(C(C(=[OH+])OC)=C(C)N=C1C)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,20H,1-4H3
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n/an/a 1.12E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute Network...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50000778
PNG
((nifedipine) 2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-d...)
Show SMILES COC([O-])=C1C(C(C(=[OH+])OC)=C(C)N=C1C)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,20H,1-4H3
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Article
PubMed
n/an/a 4.70E+4n/an/an/an/an/an/a



Jadavpur University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Eur J Med Chem 44: 2913-22 (2009)

More data for this
Ligand-Target Pair
perilipin-5


(Homo sapiens)
BDBM50000778
PNG
((nifedipine) 2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-d...)
Show SMILES COC([O-])=C1C(C(C(=[OH+])OC)=C(C)N=C1C)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,20H,1-4H3
KEGG

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n/an/a 7.13E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel subunit Kv1.5


(Homo sapiens (Human))
BDBM50000778
PNG
((nifedipine) 2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-d...)
Show SMILES COC([O-])=C1C(C(C(=[OH+])OC)=C(C)N=C1C)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,20H,1-4H3
PDB

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Article
PubMed
n/an/a 6.10E+3n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique


Bioorg Med Chem Lett 18: 6381-5 (2008)

More data for this
Ligand-Target Pair
perilipin-1


(Homo sapiens)
BDBM50000778
PNG
((nifedipine) 2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-d...)
Show SMILES COC([O-])=C1C(C(C(=[OH+])OC)=C(C)N=C1C)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,20H,1-4H3
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n/an/a 9.62E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair