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PubMed code 23828198

Compile data set for download or QSAR
Found 7 hits of Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 monooxygenase BM3 (BM3 A82F)


(Bacillus megaterium)
BDBM50241343
PNG
((RS)-6-methoxy-2-((4-methoxy-3,5-dimethylpyridin-2...)
Show SMILES COc1ccc2nc([nH]c2c1)S(=O)Cc1ncc(C)c(OC)c1C
Show InChI InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
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Article
PubMed
n/an/an/a 1.67E+3n/an/an/an/an/a



University of Manchester



Assay Description
Dissociation constants (Kd values) for binding of the substrates N-palmitoylglycine (NPG) and omeprazole (OMP) to WT and mutant BM3 heme domains were...


J Biol Chem 288: 25387-99 (2013)

More data for this
Ligand-Target Pair
Cytochrome P450 monooxygenase BM3 (BM3 F87V)


(Bacillus megaterium)
BDBM50241343
PNG
((RS)-6-methoxy-2-((4-methoxy-3,5-dimethylpyridin-2...)
Show SMILES COc1ccc2nc([nH]c2c1)S(=O)Cc1ncc(C)c(OC)c1C
Show InChI InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
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Article
PubMed
n/an/an/a 4.90E+4n/an/an/an/an/a



University of Manchester



Assay Description
Dissociation constants (Kd values) for binding of the substrates N-palmitoylglycine (NPG) and omeprazole (OMP) to WT and mutant BM3 heme domains were...


J Biol Chem 288: 25387-99 (2013)

More data for this
Ligand-Target Pair
Cytochrome P450 monooxygenase BM3 (BM3 DM)


(Bacillus megaterium)
BDBM212439
PNG
(N-palmitoylglycine (NPG))
Show SMILES CCCCCCCCCCCCCCCC(=O)NCC(O)=O
Show InChI InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)
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PC cid
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PDB
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PDB
Article
PubMed
n/an/an/a 4n/an/an/an/an/a



University of Manchester



Assay Description
Dissociation constants (Kd values) for binding of the substrates N-palmitoylglycine (NPG) and omeprazole (OMP) to WT and mutant BM3 heme domains were...


J Biol Chem 288: 25387-99 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 monooxygenase BM3 (BM3 A82F)


(Bacillus megaterium)
BDBM212439
PNG
(N-palmitoylglycine (NPG))
Show SMILES CCCCCCCCCCCCCCCC(=O)NCC(O)=O
Show InChI InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)
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PC cid
PC sid
PDB
UniChem
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PDB
Article
PubMed
n/an/an/a 297n/an/an/an/an/a



University of Manchester



Assay Description
Dissociation constants (Kd values) for binding of the substrates N-palmitoylglycine (NPG) and omeprazole (OMP) to WT and mutant BM3 heme domains were...


J Biol Chem 288: 25387-99 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 monooxygenase BM3 (BM3 DM)


(Bacillus megaterium)
BDBM50241343
PNG
((RS)-6-methoxy-2-((4-methoxy-3,5-dimethylpyridin-2...)
Show SMILES COc1ccc2nc([nH]c2c1)S(=O)Cc1ncc(C)c(OC)c1C
Show InChI InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
PDB

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CHEMBL
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/a 212n/an/an/an/an/a



University of Manchester



Assay Description
Dissociation constants (Kd values) for binding of the substrates N-palmitoylglycine (NPG) and omeprazole (OMP) to WT and mutant BM3 heme domains were...


J Biol Chem 288: 25387-99 (2013)

More data for this
Ligand-Target Pair
Cytochrome P450 monooxygenase BM3 (BM3)


(Bacillus megaterium)
BDBM212439
PNG
(N-palmitoylglycine (NPG))
Show SMILES CCCCCCCCCCCCCCCC(=O)NCC(O)=O
Show InChI InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)
PDB

UniProtKB/SwissProt

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PC cid
PC sid
PDB
UniChem
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PDB
Article
PubMed
n/an/an/a 82n/an/an/an/an/a



University of Manchester



Assay Description
Dissociation constants (Kd values) for binding of the substrates N-palmitoylglycine (NPG) and omeprazole (OMP) to WT and mutant BM3 heme domains were...


J Biol Chem 288: 25387-99 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 monooxygenase BM3 (BM3 F87V)


(Bacillus megaterium)
BDBM212439
PNG
(N-palmitoylglycine (NPG))
Show SMILES CCCCCCCCCCCCCCCC(=O)NCC(O)=O
Show InChI InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)
PDB

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PC cid
PC sid
PDB
UniChem
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PDB
Article
PubMed
n/an/an/a 204n/an/an/an/an/a



University of Manchester



Assay Description
Dissociation constants (Kd values) for binding of the substrates N-palmitoylglycine (NPG) and omeprazole (OMP) to WT and mutant BM3 heme domains were...


J Biol Chem 288: 25387-99 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%