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BDBM25810 2-phenyl-N-(pyridin-4-yl)butanamide::2-phenyl-N-pyridin-4-ylbutanamide::Compound 3937-0152 (EPBA)::JMC522846 Compound 5

SMILES: CCC(C(=O)Nc1ccncc1)c1ccccc1

InChI Key: InChIKey=MODBYAQUXXEFRM-UHFFFAOYSA-N

Data: 3 Kd

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 3 hits for monomerid = 25810   
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 51(CYP51)


(Mycobacterium tuberculosis)
BDBM25810
PNG
(2-phenyl-N-(pyridin-4-yl)butanamide | 2-phenyl-N-p...)
Show SMILES CCC(C(=O)Nc1ccncc1)c1ccccc1
Show InChI InChI=1S/C15H16N2O/c1-2-14(12-6-4-3-5-7-12)15(18)17-13-8-10-16-11-9-13/h3-11,14H,2H2,1H3,(H,16,17,18)
PDB
MMDB

KEGG

B.MOAD
DrugBank
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PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 5.00E+3n/an/an/a7.537



University of California at San Francisco



Assay Description
The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...


Antimicrob Agents Chemother 51: 3915-23 (2007)


Article DOI: 10.1128/AAC.00311-07
BindingDB Entry DOI: 10.7270/Q20V8B3R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
BDBM25810
PNG
(2-phenyl-N-(pyridin-4-yl)butanamide | 2-phenyl-N-p...)
Show SMILES CCC(C(=O)Nc1ccncc1)c1ccccc1
Show InChI InChI=1S/C15H16N2O/c1-2-14(12-6-4-3-5-7-12)15(18)17-13-8-10-16-11-9-13/h3-11,14H,2H2,1H3,(H,16,17,18)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/an/a 440n/an/an/a7.424



Vanderbilt University



Assay Description
As a cysteine-coordinated hemoprotein, sterol 14-alpha-demethylase responds spectrally to any perturbations in the area surrounding the heme iron. Th...


J Med Chem 52: 2846-53 (2009)


Article DOI: 10.1021/jm801643b
BindingDB Entry DOI: 10.7270/Q2MP51MG
More data for this
Ligand-Target Pair
Cytochrome P450 51(CYP51) Mutant (F78L)


(Mycobacterium tuberculosis)
BDBM25810
PNG
(2-phenyl-N-(pyridin-4-yl)butanamide | 2-phenyl-N-p...)
Show SMILES CCC(C(=O)Nc1ccncc1)c1ccccc1
Show InChI InChI=1S/C15H16N2O/c1-2-14(12-6-4-3-5-7-12)15(18)17-13-8-10-16-11-9-13/h3-11,14H,2H2,1H3,(H,16,17,18)
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 1.95E+4n/an/an/a7.537



University of California at San Francisco



Assay Description
The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...


Antimicrob Agents Chemother 51: 3915-23 (2007)


Article DOI: 10.1128/AAC.00311-07
BindingDB Entry DOI: 10.7270/Q20V8B3R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)