Compile Data Set for Download or QSAR
Found 4 Enz. Inhib. hit(s) for PDB: 3T3Q
TargetCytochrome P450 2A13(Homo sapiens (Human))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM50008072((+)-pilocarpine | (3S,4R)-3-ethyl-4-[(1-methyl-1H-...)
Show SMILES CC[C@H]1[C@@H](Cc2cncn2C)COC1=O
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
Affinity DataKi:  1.40E+3nMAssay Description:Competitive inhibition of CYP2A13 (unknown origin)More data for this Ligand-Target Pair
TargetCytochrome P450 2A6(Homo sapiens (Human))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM50008072((+)-pilocarpine | (3S,4R)-3-ethyl-4-[(1-methyl-1H-...)
Show SMILES CC[C@H]1[C@@H](Cc2cncn2C)COC1=O
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
Affinity DataKi:  3.00E+3nMAssay Description:Mixed inhibition of CYP2A6 (unknown origin)More data for this Ligand-Target Pair
TargetCytochrome P450 2A13(Homo sapiens (Human))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM50008072((+)-pilocarpine | (3S,4R)-3-ethyl-4-[(1-methyl-1H-...)
Show SMILES CC[C@H]1[C@@H](Cc2cncn2C)COC1=O
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
Affinity DataKd:  3.00E+3nMAssay 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 nmMore data for this Ligand-Target Pair
TargetCytochrome P450 2A6(Homo sapiens (Human))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM50008072((+)-pilocarpine | (3S,4R)-3-ethyl-4-[(1-methyl-1H-...)
Show SMILES CC[C@H]1[C@@H](Cc2cncn2C)COC1=O
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
Affinity DataKd:  3.60E+3nMAssay 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 nmMore data for this Ligand-Target Pair