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PubMed code 15546728

Compile data set for download or QSAR
Found 15 hits of 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
Tryptase


(Homo sapiens)
BDBM50156461
PNG
(3-[4-(5-Aminomethyl-2-fluoro-phenyl)-piperidine-1-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(N)=O
Show InChI InChI=1S/C26H24FN5O3S/c27-21-4-3-15(14-28)10-20(21)16-5-7-32(8-6-16)26(34)19-12-17(23(29)33)11-18(13-19)25-30-24(31-35-25)22-2-1-9-36-22/h1-4,9-13,16H,5-8,14,28H2,(H2,29,33)
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PubMed
1.30n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human mast cell tryptase beta


Bioorg Med Chem Lett 14: 6053-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.065
BindingDB Entry DOI: 10.7270/Q2KH0MST
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens)
BDBM50156460
PNG
(3-[4-(3-Aminomethyl-phenyl)-piperidine-1-carbonyl]...)
Show SMILES NCc1cccc(c1)C1CCN(CC1)C(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(N)=O
Show InChI InChI=1S/C26H25N5O3S/c27-15-16-3-1-4-18(11-16)17-6-8-31(9-7-17)26(33)21-13-19(23(28)32)12-20(14-21)25-29-24(30-34-25)22-5-2-10-35-22/h1-5,10-14,17H,6-9,15,27H2,(H2,28,32)
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1.5n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human mast cell tryptase beta


Bioorg Med Chem Lett 14: 6053-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.065
BindingDB Entry DOI: 10.7270/Q2KH0MST
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens)
BDBM50156457
PNG
(CHEMBL186730 | [4-(5-Aminomethyl-2-fluoro-phenyl)-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cccc(c1)-c1nc(no1)-c1cccs1
Show InChI InChI=1S/C25H23FN4O2S/c26-21-7-6-16(15-27)13-20(21)17-8-10-30(11-9-17)25(31)19-4-1-3-18(14-19)24-28-23(29-32-24)22-5-2-12-33-22/h1-7,12-14,17H,8-11,15,27H2
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4.30n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human mast cell tryptase beta


Bioorg Med Chem Lett 14: 6053-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.065
BindingDB Entry DOI: 10.7270/Q2KH0MST
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens)
BDBM50156459
PNG
(3-[4-(5-Aminomethyl-2-fluoro-phenyl)-piperidine-1-...)
Show SMILES CCOC(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(=O)N1CCC(CC1)c1cc(CN)ccc1F
Show InChI InChI=1S/C28H27FN4O4S/c1-2-36-28(35)21-14-19(26-31-25(32-37-26)24-4-3-11-38-24)13-20(15-21)27(34)33-9-7-18(8-10-33)22-12-17(16-30)5-6-23(22)29/h3-6,11-15,18H,2,7-10,16,30H2,1H3
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59n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human mast cell tryptase beta


Bioorg Med Chem Lett 14: 6053-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.065
BindingDB Entry DOI: 10.7270/Q2KH0MST
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens)
BDBM50156458
PNG
(3-[4-(5-Aminomethyl-2-fluoro-phenyl)-piperidine-1-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(O)=O
Show InChI InChI=1S/C26H23FN4O4S/c27-21-4-3-15(14-28)10-20(21)16-5-7-31(8-6-16)25(32)18-11-17(12-19(13-18)26(33)34)24-29-23(30-35-24)22-2-1-9-36-22/h1-4,9-13,16H,5-8,14,28H2,(H,33,34)
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88n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human mast cell tryptase beta


Bioorg Med Chem Lett 14: 6053-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.065
BindingDB Entry DOI: 10.7270/Q2KH0MST
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50156457
PNG
(CHEMBL186730 | [4-(5-Aminomethyl-2-fluoro-phenyl)-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cccc(c1)-c1nc(no1)-c1cccs1
Show InChI InChI=1S/C25H23FN4O2S/c26-21-7-6-16(15-27)13-20(21)17-8-10-30(11-9-17)25(31)19-4-1-3-18(14-19)24-28-23(29-32-24)22-5-2-12-33-22/h1-7,12-14,17H,8-11,15,27H2
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n/an/a 480n/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against cytochrome P450 determined using human liver microsome upon 15 min incubation with probes substrates tolbutamide (2C9)


Bioorg Med Chem Lett 14: 6053-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.065
BindingDB Entry DOI: 10.7270/Q2KH0MST
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50156457
PNG
(CHEMBL186730 | [4-(5-Aminomethyl-2-fluoro-phenyl)-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cccc(c1)-c1nc(no1)-c1cccs1
Show InChI InChI=1S/C25H23FN4O2S/c26-21-7-6-16(15-27)13-20(21)17-8-10-30(11-9-17)25(31)19-4-1-3-18(14-19)24-28-23(29-32-24)22-5-2-12-33-22/h1-7,12-14,17H,8-11,15,27H2
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n/an/a 800n/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Potassium channel HERG


Bioorg Med Chem Lett 14: 6053-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.065
BindingDB Entry DOI: 10.7270/Q2KH0MST
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50156457
PNG
(CHEMBL186730 | [4-(5-Aminomethyl-2-fluoro-phenyl)-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cccc(c1)-c1nc(no1)-c1cccs1
Show InChI InChI=1S/C25H23FN4O2S/c26-21-7-6-16(15-27)13-20(21)17-8-10-30(11-9-17)25(31)19-4-1-3-18(14-19)24-28-23(29-32-24)22-5-2-12-33-22/h1-7,12-14,17H,8-11,15,27H2
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n/an/a 2.19E+3n/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against cytochrome P450 determined using human liver microsome upon 15 min incubation with probes substrates s-mephenytoin (2C19)


Bioorg Med Chem Lett 14: 6053-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.065
BindingDB Entry DOI: 10.7270/Q2KH0MST
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50156461
PNG
(3-[4-(5-Aminomethyl-2-fluoro-phenyl)-piperidine-1-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(N)=O
Show InChI InChI=1S/C26H24FN5O3S/c27-21-4-3-15(14-28)10-20(21)16-5-7-32(8-6-16)26(34)19-12-17(23(29)33)11-18(13-19)25-30-24(31-35-25)22-2-1-9-36-22/h1-4,9-13,16H,5-8,14,28H2,(H2,29,33)
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n/an/a 5.38E+3n/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against cytochrome P450 determined using human liver microsome upon 15 min incubation with probes substrates tolbutamide (2C9)


Bioorg Med Chem Lett 14: 6053-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.065
BindingDB Entry DOI: 10.7270/Q2KH0MST
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50156461
PNG
(3-[4-(5-Aminomethyl-2-fluoro-phenyl)-piperidine-1-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(N)=O
Show InChI InChI=1S/C26H24FN5O3S/c27-21-4-3-15(14-28)10-20(21)16-5-7-32(8-6-16)26(34)19-12-17(23(29)33)11-18(13-19)25-30-24(31-35-25)22-2-1-9-36-22/h1-4,9-13,16H,5-8,14,28H2,(H2,29,33)
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n/an/a 9.69E+3n/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against cytochrome P450 determined using human liver microsome upon 15 min incubation with probes substrates s-mephenytoin (2C19)


Bioorg Med Chem Lett 14: 6053-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.065
BindingDB Entry DOI: 10.7270/Q2KH0MST
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50156461
PNG
(3-[4-(5-Aminomethyl-2-fluoro-phenyl)-piperidine-1-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(N)=O
Show InChI InChI=1S/C26H24FN5O3S/c27-21-4-3-15(14-28)10-20(21)16-5-7-32(8-6-16)26(34)19-12-17(23(29)33)11-18(13-19)25-30-24(31-35-25)22-2-1-9-36-22/h1-4,9-13,16H,5-8,14,28H2,(H2,29,33)
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n/an/a 1.71E+4n/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Potassium channel HERG


Bioorg Med Chem Lett 14: 6053-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.065
BindingDB Entry DOI: 10.7270/Q2KH0MST
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50156460
PNG
(3-[4-(3-Aminomethyl-phenyl)-piperidine-1-carbonyl]...)
Show SMILES NCc1cccc(c1)C1CCN(CC1)C(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(N)=O
Show InChI InChI=1S/C26H25N5O3S/c27-15-16-3-1-4-18(11-16)17-6-8-31(9-7-17)26(33)21-13-19(23(28)32)12-20(14-21)25-29-24(30-34-25)22-5-2-10-35-22/h1-5,10-14,17H,6-9,15,27H2,(H2,28,32)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Potassium channel HERG


Bioorg Med Chem Lett 14: 6053-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.065
BindingDB Entry DOI: 10.7270/Q2KH0MST
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50156458
PNG
(3-[4-(5-Aminomethyl-2-fluoro-phenyl)-piperidine-1-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(O)=O
Show InChI InChI=1S/C26H23FN4O4S/c27-21-4-3-15(14-28)10-20(21)16-5-7-31(8-6-16)25(32)18-11-17(12-19(13-18)26(33)34)24-29-23(30-35-24)22-2-1-9-36-22/h1-4,9-13,16H,5-8,14,28H2,(H,33,34)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against cytochrome P450 determined using human liver microsome upon 15 min incubation with probes substrates tolbutamide (2C9)


Bioorg Med Chem Lett 14: 6053-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.065
BindingDB Entry DOI: 10.7270/Q2KH0MST
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50156458
PNG
(3-[4-(5-Aminomethyl-2-fluoro-phenyl)-piperidine-1-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(O)=O
Show InChI InChI=1S/C26H23FN4O4S/c27-21-4-3-15(14-28)10-20(21)16-5-7-31(8-6-16)25(32)18-11-17(12-19(13-18)26(33)34)24-29-23(30-35-24)22-2-1-9-36-22/h1-4,9-13,16H,5-8,14,28H2,(H,33,34)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against cytochrome P450 determined using human liver microsome upon 15 min incubation with probes substrates s-mephenytoin (2C19)


Bioorg Med Chem Lett 14: 6053-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.065
BindingDB Entry DOI: 10.7270/Q2KH0MST
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50156458
PNG
(3-[4-(5-Aminomethyl-2-fluoro-phenyl)-piperidine-1-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(O)=O
Show InChI InChI=1S/C26H23FN4O4S/c27-21-4-3-15(14-28)10-20(21)16-5-7-31(8-6-16)25(32)18-11-17(12-19(13-18)26(33)34)24-29-23(30-35-24)22-2-1-9-36-22/h1-4,9-13,16H,5-8,14,28H2,(H,33,34)
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n/an/a 7.68E+4n/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Potassium channel HERG


Bioorg Med Chem Lett 14: 6053-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.065
BindingDB Entry DOI: 10.7270/Q2KH0MST
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%