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BDBM50297413 CHEMBL560537::N-(3,3-diphenyl-propyl)-nicotinamide::N-(3,3-diphenylpropyl)nicotinamide::N-(3,3-diphenylpropyl)pyridine-3-carboxamide

SMILES: O=C(NCCC(c1ccccc1)c1ccccc1)c1cccnc1

InChI Key: InChIKey=GDHXZIQAOUBZCC-UHFFFAOYSA-N

Data: 5 IC50

PDB links: 1 PDB ID matches this monomer.

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 5 hits for monomerid = 50297413   
Target
(Institution)
LigandTarget
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 2C9


(Homo sapiens (human))
BDBM50297413
PNG
(CHEMBL560537 | N-(3,3-diphenyl-propyl)-nicotinamid...)
Show SMILES O=C(NCCC(c1ccccc1)c1ccccc1)c1cccnc1
Show InChI InChI=1S/C21H20N2O/c24-21(19-12-7-14-22-16-19)23-15-13-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-12,14,16,20H,13,15H2,(H,23,24)
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n/an/a 3.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50297413
PNG
(CHEMBL560537 | N-(3,3-diphenyl-propyl)-nicotinamid...)
Show SMILES O=C(NCCC(c1ccccc1)c1ccccc1)c1cccnc1
Show InChI InChI=1S/C21H20N2O/c24-21(19-12-7-14-22-16-19)23-15-13-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-12,14,16,20H,13,15H2,(H,23,24)
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n/an/a 9.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Citation and Details
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50297413
PNG
(CHEMBL560537 | N-(3,3-diphenyl-propyl)-nicotinamid...)
Show SMILES O=C(NCCC(c1ccccc1)c1ccccc1)c1cccnc1
Show InChI InChI=1S/C21H20N2O/c24-21(19-12-7-14-22-16-19)23-15-13-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-12,14,16,20H,13,15H2,(H,23,24)
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n/an/a 7n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble EH


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epoxide hydratase


(Homo sapiens (Human))
BDBM50297413
PNG
(CHEMBL560537 | N-(3,3-diphenyl-propyl)-nicotinamid...)
Show SMILES O=C(NCCC(c1ccccc1)c1ccccc1)c1cccnc1
Show InChI InChI=1S/C21H20N2O/c24-21(19-12-7-14-22-16-19)23-15-13-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-12,14,16,20H,13,15H2,(H,23,24)
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n/an/a 7n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epoxide hydrolase 2


(Rattus norvegicus)
BDBM50297413
PNG
(CHEMBL560537 | N-(3,3-diphenyl-propyl)-nicotinamid...)
Show SMILES O=C(NCCC(c1ccccc1)c1ccccc1)c1cccnc1
Show InChI InChI=1S/C21H20N2O/c24-21(19-12-7-14-22-16-19)23-15-13-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-12,14,16,20H,13,15H2,(H,23,24)
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KEGG

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PC cid
PC sid
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Article
PubMed
n/an/a 4.80n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair