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Compile Data Set for Download or QSAR

Found 56 hits from AstraZeneca Charnwood   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50340003
PNG
((R)-2-(3-amino-1-phenylpropylthio)-6-methylnicotin...)
Show SMILES Cc1ccc(C#N)c(S[C@H](CCN)c2ccccc2)n1
Show InChI InChI=1S/C16H17N3S/c1-12-7-8-14(11-18)16(19-12)20-15(9-10-17)13-5-3-2-4-6-13/h2-8,15H,9-10,17H2,1H3/t15-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of human recombinant iNOS


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50339997
PNG
((R)-2-(3-amino-1-phenylpropoxy)-4-chlorobenzonitri...)
Show SMILES NCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1
Show InChI InChI=1S/C16H15ClN2O/c17-14-7-6-13(11-19)16(10-14)20-15(8-9-18)12-4-2-1-3-5-12/h1-7,10,15H,8-9,18H2/t15-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of human recombinant iNOS


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50339998
PNG
((R)-2-(3-amino-1-phenylpropylthio)-4-chlorobenzoni...)
Show SMILES NCC[C@@H](Sc1cc(Cl)ccc1C#N)c1ccccc1
Show InChI InChI=1S/C16H15ClN2S/c17-14-7-6-13(11-19)16(10-14)20-15(8-9-18)12-4-2-1-3-5-12/h1-7,10,15H,8-9,18H2/t15-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of human recombinant iNOS


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50340004
PNG
((R)-2-(3-amino-1-(isoxazol-5-yl)propoxy)-6-(triflu...)
Show SMILES NCC[C@@H](Oc1nc(ccc1C#N)C(F)(F)F)c1ccno1
Show InChI InChI=1S/C13H11F3N4O2/c14-13(15,16)11-2-1-8(7-18)12(20-11)21-9(3-5-17)10-4-6-19-22-10/h1-2,4,6,9H,3,5,17H2/t9-/m1/s1
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n/an/a 5.40n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of human recombinant iNOS


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50340002
PNG
(2-[[(1R)-3-Amino-1-phenylpropyl]oxy]-4-chloro-5-fl...)
Show SMILES NCC[C@@H](Oc1cc(Cl)c(F)cc1C#N)c1ccccc1
Show InChI InChI=1S/C16H14ClFN2O/c17-13-9-16(12(10-20)8-14(13)18)21-15(6-7-19)11-4-2-1-3-5-11/h1-5,8-9,15H,6-7,19H2/t15-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of human recombinant iNOS


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50339996
PNG
((R)-4-chloro-2-(3-(methylamino)-1-phenylpropoxy)be...)
Show SMILES CNCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1
Show InChI InChI=1S/C17H17ClN2O/c1-20-10-9-16(13-5-3-2-4-6-13)21-17-11-15(18)8-7-14(17)12-19/h2-8,11,16,20H,9-10H2,1H3/t16-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of human recombinant iNOS


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50339995
PNG
((R)-3-(2,5-dichlorophenoxy)-N-methyl-3-phenylpropa...)
Show SMILES CNCC[C@@H](Oc1cc(Cl)ccc1Cl)c1ccccc1
Show InChI InChI=1S/C16H17Cl2NO/c1-19-10-9-15(12-5-3-2-4-6-12)20-16-11-13(17)7-8-14(16)18/h2-8,11,15,19H,9-10H2,1H3/t15-/m1/s1
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n/an/a 22n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of human recombinant iNOS


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50124535
PNG
(1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[...)
Show SMILES NC1=NC2(CCN(CC2)C(=O)c2ccc(nc2)C#N)Nc2c(F)ccc(F)c12
Show InChI InChI=1S/C19H16F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25H,5-8H2,(H2,23,26)
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n/an/a 41n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of human recombinant iNOS


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50340001
PNG
(CHEMBL1762478 | rac-4-chloro-2-(1-(methylamino)pen...)
Show SMILES CCC(CCNC)Oc1cc(Cl)ccc1C#N
Show InChI InChI=1S/C13H17ClN2O/c1-3-12(6-7-16-2)17-13-8-11(14)5-4-10(13)9-15/h4-5,8,12,16H,3,6-7H2,1-2H3
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n/an/a 51n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of human recombinant iNOS


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50339999
PNG
((R)-2-(3-(methylamino)-1-phenylpropoxy)-4-(trifluo...)
Show SMILES CNCC[C@@H](Oc1cc(ccc1C#N)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C18H17F3N2O/c1-23-10-9-16(13-5-3-2-4-6-13)24-17-11-15(18(19,20)21)8-7-14(17)12-22/h2-8,11,16,23H,9-10H2,1H3/t16-/m1/s1
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n/an/a 71n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of human recombinant iNOS


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50124535
PNG
(1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[...)
Show SMILES NC1=NC2(CCN(CC2)C(=O)c2ccc(nc2)C#N)Nc2c(F)ccc(F)c12
Show InChI InChI=1S/C19H16F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25H,5-8H2,(H2,23,26)
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n/an/a 100n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50340000
PNG
((R)-4-methoxy-2-(3-(methylamino)-1-phenylpropoxy)b...)
Show SMILES CNCC[C@@H](Oc1cc(OC)ccc1C#N)c1ccccc1
Show InChI InChI=1S/C18H20N2O2/c1-20-11-10-17(14-6-4-3-5-7-14)22-18-12-16(21-2)9-8-15(18)13-19/h3-9,12,17,20H,10-11H2,1-2H3/t17-/m1/s1
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n/an/a 110n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of human recombinant iNOS


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50339998
PNG
((R)-2-(3-amino-1-phenylpropylthio)-4-chlorobenzoni...)
Show SMILES NCC[C@@H](Sc1cc(Cl)ccc1C#N)c1ccccc1
Show InChI InChI=1S/C16H15ClN2S/c17-14-7-6-13(11-19)16(10-14)20-15(8-9-18)12-4-2-1-3-5-12/h1-7,10,15H,8-9,18H2/t15-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of iNOS in intact human DLD1 cells assessed as nitric oxide production


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50340000
PNG
((R)-4-methoxy-2-(3-(methylamino)-1-phenylpropoxy)b...)
Show SMILES CNCC[C@@H](Oc1cc(OC)ccc1C#N)c1ccccc1
Show InChI InChI=1S/C18H20N2O2/c1-20-11-10-17(14-6-4-3-5-7-14)22-18-12-16(21-2)9-8-15(18)13-19/h3-9,12,17,20H,10-11H2,1-2H3/t17-/m1/s1
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n/an/a 300n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50340002
PNG
(2-[[(1R)-3-Amino-1-phenylpropyl]oxy]-4-chloro-5-fl...)
Show SMILES NCC[C@@H](Oc1cc(Cl)c(F)cc1C#N)c1ccccc1
Show InChI InChI=1S/C16H14ClFN2O/c17-13-9-16(12(10-20)8-14(13)18)21-15(6-7-19)11-4-2-1-3-5-11/h1-5,8-9,15H,6-7,19H2/t15-/m1/s1
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n/an/a 340n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50340001
PNG
(CHEMBL1762478 | rac-4-chloro-2-(1-(methylamino)pen...)
Show SMILES CCC(CCNC)Oc1cc(Cl)ccc1C#N
Show InChI InChI=1S/C13H17ClN2O/c1-3-12(6-7-16-2)17-13-8-11(14)5-4-10(13)9-15/h4-5,8,12,16H,3,6-7H2,1-2H3
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n/an/a 400n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50339997
PNG
((R)-2-(3-amino-1-phenylpropoxy)-4-chlorobenzonitri...)
Show SMILES NCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1
Show InChI InChI=1S/C16H15ClN2O/c17-14-7-6-13(11-19)16(10-14)20-15(8-9-18)12-4-2-1-3-5-12/h1-7,10,15H,8-9,18H2/t15-/m1/s1
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n/an/a 400n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50339996
PNG
((R)-4-chloro-2-(3-(methylamino)-1-phenylpropoxy)be...)
Show SMILES CNCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1
Show InChI InChI=1S/C17H17ClN2O/c1-20-10-9-16(13-5-3-2-4-6-13)21-17-11-15(18)8-7-14(17)12-19/h2-8,11,16,20H,9-10H2,1H3/t16-/m1/s1
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n/an/a 500n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of NET


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50340003
PNG
((R)-2-(3-amino-1-phenylpropylthio)-6-methylnicotin...)
Show SMILES Cc1ccc(C#N)c(S[C@H](CCN)c2ccccc2)n1
Show InChI InChI=1S/C16H17N3S/c1-12-7-8-14(11-18)16(19-12)20-15(9-10-17)13-5-3-2-4-6-13/h2-8,15H,9-10,17H2,1H3/t15-/m1/s1
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n/an/a 600n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of iNOS in intact human DLD1 cells assessed as nitric oxide production


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50340002
PNG
(2-[[(1R)-3-Amino-1-phenylpropyl]oxy]-4-chloro-5-fl...)
Show SMILES NCC[C@@H](Oc1cc(Cl)c(F)cc1C#N)c1ccccc1
Show InChI InChI=1S/C16H14ClFN2O/c17-13-9-16(12(10-20)8-14(13)18)21-15(6-7-19)11-4-2-1-3-5-11/h1-5,8-9,15H,6-7,19H2/t15-/m1/s1
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n/an/a 700n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of iNOS in intact human DLD1 cells assessed as nitric oxide production


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50339996
PNG
((R)-4-chloro-2-(3-(methylamino)-1-phenylpropoxy)be...)
Show SMILES CNCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1
Show InChI InChI=1S/C17H17ClN2O/c1-20-10-9-16(13-5-3-2-4-6-13)21-17-11-15(18)8-7-14(17)12-19/h2-8,11,16,20H,9-10H2,1H3/t16-/m1/s1
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n/an/a 700n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of iNOS in intact human DLD1 cells assessed as nitric oxide production


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50340004
PNG
((R)-2-(3-amino-1-(isoxazol-5-yl)propoxy)-6-(triflu...)
Show SMILES NCC[C@@H](Oc1nc(ccc1C#N)C(F)(F)F)c1ccno1
Show InChI InChI=1S/C13H11F3N4O2/c14-13(15,16)11-2-1-8(7-18)12(20-11)21-9(3-5-17)10-4-6-19-22-10/h1-2,4,6,9H,3,5,17H2/t9-/m1/s1
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n/an/a 720n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of iNOS in intact human DLD1 cells assessed as nitric oxide production


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50339994
PNG
(CHEMBL1762482 | N-benzyl-4-methylpyridin-2-amine)
Show SMILES Cc1ccnc(NCc2ccccc2)c1
Show InChI InChI=1S/C13H14N2/c1-11-7-8-14-13(9-11)15-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,14,15)
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n/an/a 790n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of human recombinant iNOS


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50339997
PNG
((R)-2-(3-amino-1-phenylpropoxy)-4-chlorobenzonitri...)
Show SMILES NCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1
Show InChI InChI=1S/C16H15ClN2O/c17-14-7-6-13(11-19)16(10-14)20-15(8-9-18)12-4-2-1-3-5-12/h1-7,10,15H,8-9,18H2/t15-/m1/s1
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n/an/a 900n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of iNOS in intact human DLD1 cells assessed as nitric oxide production


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50340006
PNG
((R)-2-(3-amino-1-phenylpropoxy)-5-chlorobenzonitri...)
Show SMILES NCC[C@@H](Oc1ccc(Cl)cc1C#N)c1ccccc1
Show InChI InChI=1S/C16H15ClN2O/c17-14-6-7-15(13(10-14)11-19)20-16(8-9-18)12-4-2-1-3-5-12/h1-7,10,16H,8-9,18H2/t16-/m1/s1
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n/an/a 960n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of human recombinant iNOS


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50339996
PNG
((R)-4-chloro-2-(3-(methylamino)-1-phenylpropoxy)be...)
Show SMILES CNCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1
Show InChI InChI=1S/C17H17ClN2O/c1-20-10-9-16(13-5-3-2-4-6-13)21-17-11-15(18)8-7-14(17)12-19/h2-8,11,16,20H,9-10H2,1H3/t16-/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50124535
PNG
(1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[...)
Show SMILES NC1=NC2(CCN(CC2)C(=O)c2ccc(nc2)C#N)Nc2c(F)ccc(F)c12
Show InChI InChI=1S/C19H16F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25H,5-8H2,(H2,23,26)
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n/an/a 1.00E+3n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of iNOS in intact human DLD1 cells assessed as nitric oxide production


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50339999
PNG
((R)-2-(3-(methylamino)-1-phenylpropoxy)-4-(trifluo...)
Show SMILES CNCC[C@@H](Oc1cc(ccc1C#N)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C18H17F3N2O/c1-23-10-9-16(13-5-3-2-4-6-13)24-17-11-15(18(19,20)21)8-7-14(17)12-22/h2-8,11,16,23H,9-10H2,1H3/t16-/m1/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50340005
PNG
(2-(2,5-dichlorophenoxy)-2-phenylethanamine | CHEMB...)
Show SMILES NCC(Oc1cc(Cl)ccc1Cl)c1ccccc1
Show InChI InChI=1S/C14H13Cl2NO/c15-11-6-7-12(16)13(8-11)18-14(9-17)10-4-2-1-3-5-10/h1-8,14H,9,17H2
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n/an/a 1.90E+3n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of human recombinant iNOS


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50339997
PNG
((R)-2-(3-amino-1-phenylpropoxy)-4-chlorobenzonitri...)
Show SMILES NCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1
Show InChI InChI=1S/C16H15ClN2O/c17-14-7-6-13(11-19)16(10-14)20-15(8-9-18)12-4-2-1-3-5-12/h1-7,10,15H,8-9,18H2/t15-/m1/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of serotonin transporter


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50340003
PNG
((R)-2-(3-amino-1-phenylpropylthio)-6-methylnicotin...)
Show SMILES Cc1ccc(C#N)c(S[C@H](CCN)c2ccccc2)n1
Show InChI InChI=1S/C16H17N3S/c1-12-7-8-14(11-18)16(19-12)20-15(9-10-17)13-5-3-2-4-6-13/h2-8,15H,9-10,17H2,1H3/t15-/m1/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of serotonin transporter


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50339999
PNG
((R)-2-(3-(methylamino)-1-phenylpropoxy)-4-(trifluo...)
Show SMILES CNCC[C@@H](Oc1cc(ccc1C#N)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C18H17F3N2O/c1-23-10-9-16(13-5-3-2-4-6-13)24-17-11-15(18(19,20)21)8-7-14(17)12-22/h2-8,11,16,23H,9-10H2,1H3/t16-/m1/s1
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n/an/a 2.70E+3n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of iNOS in intact human DLD1 cells assessed as nitric oxide production


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50340001
PNG
(CHEMBL1762478 | rac-4-chloro-2-(1-(methylamino)pen...)
Show SMILES CCC(CCNC)Oc1cc(Cl)ccc1C#N
Show InChI InChI=1S/C13H17ClN2O/c1-3-12(6-7-16-2)17-13-8-11(14)5-4-10(13)9-15/h4-5,8,12,16H,3,6-7H2,1-2H3
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n/an/a 3.60E+3n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of iNOS in intact human DLD1 cells assessed as nitric oxide production


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50339998
PNG
((R)-2-(3-amino-1-phenylpropylthio)-4-chlorobenzoni...)
Show SMILES NCC[C@@H](Sc1cc(Cl)ccc1C#N)c1ccccc1
Show InChI InChI=1S/C16H15ClN2S/c17-14-7-6-13(11-19)16(10-14)20-15(8-9-18)12-4-2-1-3-5-12/h1-7,10,15H,8-9,18H2/t15-/m1/s1
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n/an/a 4.10E+3n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50340002
PNG
(2-[[(1R)-3-Amino-1-phenylpropyl]oxy]-4-chloro-5-fl...)
Show SMILES NCC[C@@H](Oc1cc(Cl)c(F)cc1C#N)c1ccccc1
Show InChI InChI=1S/C16H14ClFN2O/c17-13-9-16(12(10-20)8-14(13)18)21-15(6-7-19)11-4-2-1-3-5-11/h1-5,8-9,15H,6-7,19H2/t15-/m1/s1
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n/an/a 4.40E+3n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of serotonin transporter


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50339996
PNG
((R)-4-chloro-2-(3-(methylamino)-1-phenylpropoxy)be...)
Show SMILES CNCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1
Show InChI InChI=1S/C17H17ClN2O/c1-20-10-9-16(13-5-3-2-4-6-13)21-17-11-15(18)8-7-14(17)12-19/h2-8,11,16,20H,9-10H2,1H3/t16-/m1/s1
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n/an/a 4.50E+3n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of serotonin transporter


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50340003
PNG
((R)-2-(3-amino-1-phenylpropylthio)-6-methylnicotin...)
Show SMILES Cc1ccc(C#N)c(S[C@H](CCN)c2ccccc2)n1
Show InChI InChI=1S/C16H17N3S/c1-12-7-8-14(11-18)16(19-12)20-15(9-10-17)13-5-3-2-4-6-13/h2-8,15H,9-10,17H2,1H3/t15-/m1/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50340000
PNG
((R)-4-methoxy-2-(3-(methylamino)-1-phenylpropoxy)b...)
Show SMILES CNCC[C@@H](Oc1cc(OC)ccc1C#N)c1ccccc1
Show InChI InChI=1S/C18H20N2O2/c1-20-11-10-17(14-6-4-3-5-7-14)22-18-12-16(21-2)9-8-15(18)13-19/h3-9,12,17,20H,10-11H2,1-2H3/t17-/m1/s1
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n/an/a 5.70E+3n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of serotonin transporter


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50339998
PNG
((R)-2-(3-amino-1-phenylpropylthio)-4-chlorobenzoni...)
Show SMILES NCC[C@@H](Sc1cc(Cl)ccc1C#N)c1ccccc1
Show InChI InChI=1S/C16H15ClN2S/c17-14-7-6-13(11-19)16(10-14)20-15(8-9-18)12-4-2-1-3-5-12/h1-7,10,15H,8-9,18H2/t15-/m1/s1
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n/an/a 6.70E+3n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of serotonin transporter


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50340001
PNG
(CHEMBL1762478 | rac-4-chloro-2-(1-(methylamino)pen...)
Show SMILES CCC(CCNC)Oc1cc(Cl)ccc1C#N
Show InChI InChI=1S/C13H17ClN2O/c1-3-12(6-7-16-2)17-13-8-11(14)5-4-10(13)9-15/h4-5,8,12,16H,3,6-7H2,1-2H3
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n/an/a 7.10E+3n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of NET


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50340003
PNG
((R)-2-(3-amino-1-phenylpropylthio)-6-methylnicotin...)
Show SMILES Cc1ccc(C#N)c(S[C@H](CCN)c2ccccc2)n1
Show InChI InChI=1S/C16H17N3S/c1-12-7-8-14(11-18)16(19-12)20-15(9-10-17)13-5-3-2-4-6-13/h2-8,15H,9-10,17H2,1H3/t15-/m1/s1
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n/an/a 7.40E+3n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of NET


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50339995
PNG
((R)-3-(2,5-dichlorophenoxy)-N-methyl-3-phenylpropa...)
Show SMILES CNCC[C@@H](Oc1cc(Cl)ccc1Cl)c1ccccc1
Show InChI InChI=1S/C16H17Cl2NO/c1-19-10-9-15(12-5-3-2-4-6-12)20-16-11-13(17)7-8-14(16)18/h2-8,11,15,19H,9-10H2,1H3/t15-/m1/s1
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n/an/a 8.70E+3n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of iNOS in intact human DLD1 cells assessed as nitric oxide production


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50340000
PNG
((R)-4-methoxy-2-(3-(methylamino)-1-phenylpropoxy)b...)
Show SMILES CNCC[C@@H](Oc1cc(OC)ccc1C#N)c1ccccc1
Show InChI InChI=1S/C18H20N2O2/c1-20-11-10-17(14-6-4-3-5-7-14)22-18-12-16(21-2)9-8-15(18)13-19/h3-9,12,17,20H,10-11H2,1-2H3/t17-/m1/s1
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n/an/a 9.50E+3n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of iNOS in intact human DLD1 cells assessed as nitric oxide production


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50339996
PNG
((R)-4-chloro-2-(3-(methylamino)-1-phenylpropoxy)be...)
Show SMILES CNCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1
Show InChI InChI=1S/C17H17ClN2O/c1-20-10-9-16(13-5-3-2-4-6-13)21-17-11-15(18)8-7-14(17)12-19/h2-8,11,16,20H,9-10H2,1H3/t16-/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50340004
PNG
((R)-2-(3-amino-1-(isoxazol-5-yl)propoxy)-6-(triflu...)
Show SMILES NCC[C@@H](Oc1nc(ccc1C#N)C(F)(F)F)c1ccno1
Show InChI InChI=1S/C13H11F3N4O2/c14-13(15,16)11-2-1-8(7-18)12(20-11)21-9(3-5-17)10-4-6-19-22-10/h1-2,4,6,9H,3,5,17H2/t9-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50339999
PNG
((R)-2-(3-(methylamino)-1-phenylpropoxy)-4-(trifluo...)
Show SMILES CNCC[C@@H](Oc1cc(ccc1C#N)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C18H17F3N2O/c1-23-10-9-16(13-5-3-2-4-6-13)24-17-11-15(18(19,20)21)8-7-14(17)12-22/h2-8,11,16,23H,9-10H2,1H3/t16-/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of serotonin transporter


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50340002
PNG
(2-[[(1R)-3-Amino-1-phenylpropyl]oxy]-4-chloro-5-fl...)
Show SMILES NCC[C@@H](Oc1cc(Cl)c(F)cc1C#N)c1ccccc1
Show InChI InChI=1S/C16H14ClFN2O/c17-13-9-16(12(10-20)8-14(13)18)21-15(6-7-19)11-4-2-1-3-5-11/h1-5,8-9,15H,6-7,19H2/t15-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50340000
PNG
((R)-4-methoxy-2-(3-(methylamino)-1-phenylpropoxy)b...)
Show SMILES CNCC[C@@H](Oc1cc(OC)ccc1C#N)c1ccccc1
Show InChI InChI=1S/C18H20N2O2/c1-20-11-10-17(14-6-4-3-5-7-14)22-18-12-16(21-2)9-8-15(18)13-19/h3-9,12,17,20H,10-11H2,1-2H3/t17-/m1/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of NET


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50340004
PNG
((R)-2-(3-amino-1-(isoxazol-5-yl)propoxy)-6-(triflu...)
Show SMILES NCC[C@@H](Oc1nc(ccc1C#N)C(F)(F)F)c1ccno1
Show InChI InChI=1S/C13H11F3N4O2/c14-13(15,16)11-2-1-8(7-18)12(20-11)21-9(3-5-17)10-4-6-19-22-10/h1-2,4,6,9H,3,5,17H2/t9-/m1/s1
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n/an/a>1.40E+4n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50339997
PNG
((R)-2-(3-amino-1-phenylpropoxy)-4-chlorobenzonitri...)
Show SMILES NCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1
Show InChI InChI=1S/C16H15ClN2O/c17-14-7-6-13(11-19)16(10-14)20-15(8-9-18)12-4-2-1-3-5-12/h1-7,10,15H,8-9,18H2/t15-/m1/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



AstraZeneca Charnwood

Curated by ChEMBL


Assay Description
Inhibition of NET


Bioorg Med Chem Lett 21: 2468-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.061
BindingDB Entry DOI: 10.7270/Q29G5N4S
More data for this
Ligand-Target Pair
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