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PubMed code 20833542

Compile data set for download or QSAR
Found 16 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
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50328814
PNG
((+/-)-6-((4-(2-(3-fluorophenethylamino)ethoxy)pyrr...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H29FN4O/c1-15-9-19(26-21(23)10-15)12-17-13-25-14-20(17)27-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-25H,5-8,12-14H2,1H3,(H2,23,26)/t17-,20+/m1/s1
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7n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat nNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem Lett 20: 6258-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.096
BindingDB Entry DOI: 10.7270/Q28P60R4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50328814
PNG
((+/-)-6-((4-(2-(3-fluorophenethylamino)ethoxy)pyrr...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H29FN4O/c1-15-9-19(26-21(23)10-15)12-17-13-25-14-20(17)27-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-25H,5-8,12-14H2,1H3,(H2,23,26)/t17-,20+/m1/s1
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50n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of human nNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem Lett 20: 6258-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.096
BindingDB Entry DOI: 10.7270/Q28P60R4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50328815
PNG
(6-(((3R,4R)-4-(2-(3-Fluorophenethylamino)ethoxy)py...)
Show SMILES Nc1cccc(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)n1 |r|
Show InChI InChI=1S/C20H27FN4O/c21-17-4-1-3-15(11-17)7-8-23-9-10-26-19-14-24-13-16(19)12-18-5-2-6-20(22)25-18/h1-6,11,16,19,23-24H,7-10,12-14H2,(H2,22,25)/t16-,19+/m1/s1
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50n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat nNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem Lett 20: 6258-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.096
BindingDB Entry DOI: 10.7270/Q28P60R4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50328817
PNG
(CHEMBL1270460 | N-(3-Fluorophenethyl)-2-((3R,4R)-4...)
Show SMILES NC1=NC(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)CCC1 |r,t:1|
Show InChI InChI=1S/C20H31FN4O/c21-17-4-1-3-15(11-17)7-8-23-9-10-26-19-14-24-13-16(19)12-18-5-2-6-20(22)25-18/h1,3-4,11,16,18-19,23-24H,2,5-10,12-14H2,(H2,22,25)/t16-,18?,19+/m1/s1
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110n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat nNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem Lett 20: 6258-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.096
BindingDB Entry DOI: 10.7270/Q28P60R4
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50328816
PNG
(6-(((3S,4S)-4-(2-(3-Fluorophenethylamino)ethoxy)py...)
Show SMILES Nc1cccc(C[C@H]2CNC[C@H]2OCCNCCc2cccc(F)c2)n1 |r|
Show InChI InChI=1S/C20H27FN4O/c21-17-4-1-3-15(11-17)7-8-23-9-10-26-19-14-24-13-16(19)12-18-5-2-6-20(22)25-18/h1-6,11,16,19,23-24H,7-10,12-14H2,(H2,22,25)/t16-,19+/m0/s1
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220n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat nNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem Lett 20: 6258-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.096
BindingDB Entry DOI: 10.7270/Q28P60R4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50328815
PNG
(6-(((3R,4R)-4-(2-(3-Fluorophenethylamino)ethoxy)py...)
Show SMILES Nc1cccc(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)n1 |r|
Show InChI InChI=1S/C20H27FN4O/c21-17-4-1-3-15(11-17)7-8-23-9-10-26-19-14-24-13-16(19)12-18-5-2-6-20(22)25-18/h1-6,11,16,19,23-24H,7-10,12-14H2,(H2,22,25)/t16-,19+/m1/s1
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290n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of human nNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem Lett 20: 6258-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.096
BindingDB Entry DOI: 10.7270/Q28P60R4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50328817
PNG
(CHEMBL1270460 | N-(3-Fluorophenethyl)-2-((3R,4R)-4...)
Show SMILES NC1=NC(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)CCC1 |r,t:1|
Show InChI InChI=1S/C20H31FN4O/c21-17-4-1-3-15(11-17)7-8-23-9-10-26-19-14-24-13-16(19)12-18-5-2-6-20(22)25-18/h1,3-4,11,16,18-19,23-24H,2,5-10,12-14H2,(H2,22,25)/t16-,18?,19+/m1/s1
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490n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of human nNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem Lett 20: 6258-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.096
BindingDB Entry DOI: 10.7270/Q28P60R4
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50328816
PNG
(6-(((3S,4S)-4-(2-(3-Fluorophenethylamino)ethoxy)py...)
Show SMILES Nc1cccc(C[C@H]2CNC[C@H]2OCCNCCc2cccc(F)c2)n1 |r|
Show InChI InChI=1S/C20H27FN4O/c21-17-4-1-3-15(11-17)7-8-23-9-10-26-19-14-24-13-16(19)12-18-5-2-6-20(22)25-18/h1-6,11,16,19,23-24H,7-10,12-14H2,(H2,22,25)/t16-,19+/m0/s1
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1.80E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of human nNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem Lett 20: 6258-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.096
BindingDB Entry DOI: 10.7270/Q28P60R4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Mus musculus (mouse))
BDBM50328814
PNG
((+/-)-6-((4-(2-(3-fluorophenethylamino)ethoxy)pyrr...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H29FN4O/c1-15-9-19(26-21(23)10-15)12-17-13-25-14-20(17)27-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-25H,5-8,12-14H2,1H3,(H2,23,26)/t17-,20+/m1/s1
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5.80E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of mouse iNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem Lett 20: 6258-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.096
BindingDB Entry DOI: 10.7270/Q28P60R4
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))
BDBM50328815
PNG
(6-(((3R,4R)-4-(2-(3-Fluorophenethylamino)ethoxy)py...)
Show SMILES Nc1cccc(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)n1 |r|
Show InChI InChI=1S/C20H27FN4O/c21-17-4-1-3-15(11-17)7-8-23-9-10-26-19-14-24-13-16(19)12-18-5-2-6-20(22)25-18/h1-6,11,16,19,23-24H,7-10,12-14H2,(H2,22,25)/t16-,19+/m1/s1
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1.00E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of mouse iNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem Lett 20: 6258-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.096
BindingDB Entry DOI: 10.7270/Q28P60R4
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))
BDBM50328816
PNG
(6-(((3S,4S)-4-(2-(3-Fluorophenethylamino)ethoxy)py...)
Show SMILES Nc1cccc(C[C@H]2CNC[C@H]2OCCNCCc2cccc(F)c2)n1 |r|
Show InChI InChI=1S/C20H27FN4O/c21-17-4-1-3-15(11-17)7-8-23-9-10-26-19-14-24-13-16(19)12-18-5-2-6-20(22)25-18/h1-6,11,16,19,23-24H,7-10,12-14H2,(H2,22,25)/t16-,19+/m0/s1
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1.32E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of mouse iNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem Lett 20: 6258-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.096
BindingDB Entry DOI: 10.7270/Q28P60R4
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))
BDBM50328814
PNG
((+/-)-6-((4-(2-(3-fluorophenethylamino)ethoxy)pyrr...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H29FN4O/c1-15-9-19(26-21(23)10-15)12-17-13-25-14-20(17)27-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-25H,5-8,12-14H2,1H3,(H2,23,26)/t17-,20+/m1/s1
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1.90E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of bovine eNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem Lett 20: 6258-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.096
BindingDB Entry DOI: 10.7270/Q28P60R4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Mus musculus (mouse))
BDBM50328817
PNG
(CHEMBL1270460 | N-(3-Fluorophenethyl)-2-((3R,4R)-4...)
Show SMILES NC1=NC(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)CCC1 |r,t:1|
Show InChI InChI=1S/C20H31FN4O/c21-17-4-1-3-15(11-17)7-8-23-9-10-26-19-14-24-13-16(19)12-18-5-2-6-20(22)25-18/h1,3-4,11,16,18-19,23-24H,2,5-10,12-14H2,(H2,22,25)/t16-,18?,19+/m1/s1
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2.18E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of mouse iNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem Lett 20: 6258-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.096
BindingDB Entry DOI: 10.7270/Q28P60R4
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))
BDBM50328815
PNG
(6-(((3R,4R)-4-(2-(3-Fluorophenethylamino)ethoxy)py...)
Show SMILES Nc1cccc(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)n1 |r|
Show InChI InChI=1S/C20H27FN4O/c21-17-4-1-3-15(11-17)7-8-23-9-10-26-19-14-24-13-16(19)12-18-5-2-6-20(22)25-18/h1-6,11,16,19,23-24H,7-10,12-14H2,(H2,22,25)/t16-,19+/m1/s1
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5.80E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of bovine eNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem Lett 20: 6258-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.096
BindingDB Entry DOI: 10.7270/Q28P60R4
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))
BDBM50328817
PNG
(CHEMBL1270460 | N-(3-Fluorophenethyl)-2-((3R,4R)-4...)
Show SMILES NC1=NC(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)CCC1 |r,t:1|
Show InChI InChI=1S/C20H31FN4O/c21-17-4-1-3-15(11-17)7-8-23-9-10-26-19-14-24-13-16(19)12-18-5-2-6-20(22)25-18/h1,3-4,11,16,18-19,23-24H,2,5-10,12-14H2,(H2,22,25)/t16-,18?,19+/m1/s1
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5.80E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of bovine eNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem Lett 20: 6258-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.096
BindingDB Entry DOI: 10.7270/Q28P60R4
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))
BDBM50328816
PNG
(6-(((3S,4S)-4-(2-(3-Fluorophenethylamino)ethoxy)py...)
Show SMILES Nc1cccc(C[C@H]2CNC[C@H]2OCCNCCc2cccc(F)c2)n1 |r|
Show InChI InChI=1S/C20H27FN4O/c21-17-4-1-3-15(11-17)7-8-23-9-10-26-19-14-24-13-16(19)12-18-5-2-6-20(22)25-18/h1-6,11,16,19,23-24H,7-10,12-14H2,(H2,22,25)/t16-,19+/m0/s1
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5.90E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of bovine eNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem Lett 20: 6258-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.096
BindingDB Entry DOI: 10.7270/Q28P60R4
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%