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PDB code 3T3Q

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 2A13

  (442/470 = 94%)
(Homo sapiens (Human))
BDBM50008072
PNG
((+)-pilocarpine | (3S,4R)-3-ethyl-4-[(1-methyl-1H-...)
Show SMILES CC[C@H]1[C@@H](Cc2cncn2C)COC1=O |r|
Show InChI InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1
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PDB
Article
PubMed
1.40E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Competitive inhibition of CYP2A13 (unknown origin)


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2A6

  (461/470 = 98%)
(Homo sapiens (Human))
BDBM50008072
PNG
((+)-pilocarpine | (3S,4R)-3-ethyl-4-[(1-methyl-1H-...)
Show SMILES CC[C@H]1[C@@H](Cc2cncn2C)COC1=O |r|
Show InChI InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1
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PubMed
3.00E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Mixed inhibition of CYP2A6 (unknown origin)


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2A13

  (442/470 = 94%)
(Homo sapiens (Human))
BDBM50008072
PNG
((+)-pilocarpine | (3S,4R)-3-ethyl-4-[(1-methyl-1H-...)
Show SMILES CC[C@H]1[C@@H](Cc2cncn2C)COC1=O |r|
Show InChI InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1
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n/an/an/a 3.00E+3n/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to CYP2A13 (unknown origin) assessed as type 2 interaction as increase in absorbance 431 to 432 nm and decrease in 406 to 412 nm


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2A6

  (461/470 = 98%)
(Homo sapiens (Human))
BDBM50008072
PNG
((+)-pilocarpine | (3S,4R)-3-ethyl-4-[(1-methyl-1H-...)
Show SMILES CC[C@H]1[C@@H](Cc2cncn2C)COC1=O |r|
Show InChI InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1
PDB
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Article
PubMed
n/an/an/a 3.60E+3n/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to CYP2A6 (unknown origin) assessed as type 2 interaction as increase in absorbance 431 to 432 nm and decrease in 406 to 412 nm


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
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