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PDB code 4KPA

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
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)

  (471/471 = 100%)
(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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DrugBank
PC cid
PC sid
PDB
UniChem
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 DM)

  (469/471 > 99%)
(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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DrugBank
PC cid
PC sid
PDB
UniChem
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 F87V)

  (470/471 > 99%)
(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

GoogleScholar
AffyNet 
Purchase

DrugBank
PC cid
PC sid
PDB
UniChem
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)
Cytochrome P450 monooxygenase BM3 (BM3 A82F)

  (470/471 > 99%)
(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

GoogleScholar
AffyNet 
Purchase

DrugBank
PC cid
PC sid
PDB
UniChem
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)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output