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PubMed code 21410186

Compile data set for download or QSAR
Found 43 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


(Homo sapiens (Human))		BDBM50330882
PNG
(CHEMBL1277951 | CHEMBL594682 | N1-((3R,4R)-4-((6-a...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/m1/s1
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 5.30n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of nNOS

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Rattus norvegicus (rat))		BDBM50341682
PNG
(6,6'-(2,2'-(Pyridine-3,5-diyl)bis(ethane-2,1-diyl)...)
Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1
Show InChI InChI=1S/C21H25N5/c1-14-7-18(25-20(22)9-14)5-3-16-11-17(13-24-12-16)4-6-19-8-15(2)10-21(23)26-19/h7-13H,3-6H2,1-2H3,(H2,22,25)(H2,23,26)
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 25n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Rattus norvegicus (rat))		BDBM50341683
PNG
(4-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)phenet...)
Show SMILES Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)c2)c1
Show InChI InChI=1S/C22H26N4/c1-15-10-20(26-21(23)11-15)9-8-18-5-3-4-17(13-18)6-7-19-12-16(2)25-22(24)14-19/h3-5,10-14H,6-9H2,1-2H3,(H2,23,26)(H2,24,25)
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 38n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))		BDBM50341684
PNG
(6,6'-(2,2'-(1,3-Phenylene)bis(ethane-2,1-diyl))bis...)
Show SMILES Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)c2)c1
Show InChI InChI=1S/C22H26N4/c1-15-10-19(25-21(23)12-15)8-6-17-4-3-5-18(14-17)7-9-20-11-16(2)13-22(24)26-20/h3-5,10-14H,6-9H2,1-2H3,(H2,23,25)(H2,24,26)
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 49n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))		BDBM50255365
PNG
((+/-)-cis-N1-((3S,4S)-4-((6-amino-4-methylpyridin-...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/m0/s1
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 52n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of nNOS

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Rattus norvegicus (rat))		BDBM50341678
PNG
(6,6'-(2,2'-(5-Amino-1,3-phenylene)bis(ethane-2,1di...)
Show SMILES Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1
Show InChI InChI=1S/C22H27N5/c1-14-7-19(26-21(24)9-14)5-3-16-11-17(13-18(23)12-16)4-6-20-8-15(2)10-22(25)27-20/h7-13H,3-6,23H2,1-2H3,(H2,24,26)(H2,25,27)
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 85n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Rattus norvegicus (rat))		BDBM50341685
PNG
(6,6'-(2,2'-(1,4-Phenylene)bis(ethane-2,1-diyl))bis...)
Show SMILES Cc1cc(N)nc(CCc2ccc(CCc3cc(C)cc(N)n3)cc2)c1
Show InChI InChI=1S/C22H26N4/c1-15-11-19(25-21(23)13-15)9-7-17-3-5-18(6-4-17)8-10-20-12-16(2)14-22(24)26-20/h3-6,11-14H,7-10H2,1-2H3,(H2,23,25)(H2,24,26)
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 97n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))		BDBM50341680
PNG
(6,6'-(2,2'-(Pyridine-2,6-diyl)bis(ethane-2,1-diyl)...)
Show SMILES Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)n2)c1
Show InChI InChI=1S/C21H25N5/c1-14-10-18(25-20(22)12-14)8-6-16-4-3-5-17(24-16)7-9-19-11-15(2)13-21(23)26-19/h3-5,10-13H,6-9H2,1-2H3,(H2,22,25)(H2,23,26)
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 99n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Rattus norvegicus (rat))		BDBM50341686
PNG
(6,6'-(2,2'-(Naphthalene-2,7-diyl)bis(ethane-2,1-di...)
Show SMILES Cc1cc(N)nc(CCc2ccc3ccc(CCc4cc(C)cc(N)n4)cc3c2)c1
Show InChI InChI=1S/C26H28N4/c1-17-11-23(29-25(27)13-17)9-5-19-3-7-21-8-4-20(16-22(21)15-19)6-10-24-12-18(2)14-26(28)30-24/h3-4,7-8,11-16H,5-6,9-10H2,1-2H3,(H2,27,29)(H2,28,30)
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 102n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))		BDBM50341681
PNG
(4-(2-(5-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyr...)
Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)nc(N)c3)c2)c1
Show InChI InChI=1S/C21H25N5/c1-14-7-19(26-20(22)8-14)6-5-18-10-17(12-24-13-18)4-3-16-9-15(2)25-21(23)11-16/h7-13H,3-6H2,1-2H3,(H2,22,26)(H2,23,25)
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 103n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))		BDBM50341689
PNG
(4-(4-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)phenet...)
Show SMILES Cc1cc(N)nc(CCc2ccc(CCc3cc(C)nc(N)c3)cc2)c1
Show InChI InChI=1S/C22H26N4/c1-15-11-20(26-21(23)12-15)10-9-18-5-3-17(4-6-18)7-8-19-13-16(2)25-22(24)14-19/h3-6,11-14H,7-10H2,1-2H3,(H2,23,26)(H2,24,25)
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 167n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))		BDBM50341679
PNG
(4-(2-(6-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyr...)
Show SMILES Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)n2)c1
Show InChI InChI=1S/C21H25N5/c1-14-10-19(26-20(22)11-14)9-8-18-5-3-4-17(25-18)7-6-16-12-15(2)24-21(23)13-16/h3-5,10-13H,6-9H2,1-2H3,(H2,22,26)(H2,23,24)
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 195n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))		BDBM50341687
PNG
(6,6'-(2,2'-(Naphthalene-2,6-diyl)bis(ethane-2,1-di...)
Show SMILES Cc1cc(N)nc(CCc2ccc3cc(CCc4cc(C)cc(N)n4)ccc3c2)c1
Show InChI InChI=1S/C26H28N4/c1-17-11-23(29-25(27)13-17)9-5-19-3-7-22-16-20(4-8-21(22)15-19)6-10-24-12-18(2)14-26(28)30-24/h3-4,7-8,11-16H,5-6,9-10H2,1-2H3,(H2,27,29)(H2,28,30)
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 241n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))		BDBM50341684
PNG
(6,6'-(2,2'-(1,3-Phenylene)bis(ethane-2,1-diyl))bis...)
Show SMILES Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)c2)c1
Show InChI InChI=1S/C22H26N4/c1-15-10-19(25-21(23)12-15)8-6-17-4-3-5-18(14-17)7-9-20-11-16(2)13-22(24)26-20/h3-5,10-14H,6-9H2,1-2H3,(H2,23,25)(H2,24,26)
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 682n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of mouse macrophage recombinant iNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))		BDBM50341688
PNG
(4,4'-(2,2'-(1,3-Phenylene)bis(ethane-2,1-diyl))bis...)
Show SMILES Cc1cc(CCc2cccc(CCc3cc(C)nc(N)c3)c2)cc(N)n1
Show InChI InChI=1S/C22H26N4/c1-15-10-19(13-21(23)25-15)8-6-17-4-3-5-18(12-17)7-9-20-11-16(2)26-22(24)14-20/h3-5,10-14H,6-9H2,1-2H3,(H2,23,25)(H2,24,26)
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>1.00E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))		BDBM50341690
PNG
(4-(2-(7-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)nap...)
Show SMILES Cc1cc(N)nc(CCc2ccc3ccc(CCc4cc(C)nc(N)c4)cc3c2)c1
Show InChI InChI=1S/C26H28N4/c1-17-11-24(30-25(27)12-17)10-7-20-6-9-22-8-5-19(14-23(22)15-20)3-4-21-13-18(2)29-26(28)16-21/h5-6,8-9,11-16H,3-4,7,10H2,1-2H3,(H2,27,30)(H2,28,29)
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>1.00E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))		BDBM50341691
PNG
(CHEMBL1766627 | N,N'-(Naphthalene-2,6-diylbis(meth...)
Show SMILES Cc1cc(C)nc(NCc2ccc3cc(CNc4cc(C)cc(C)n4)ccc3c2)c1
Show InChI InChI=1S/C26H28N4/c1-17-9-19(3)29-25(11-17)27-15-21-5-7-24-14-22(6-8-23(24)13-21)16-28-26-12-18(2)10-20(4)30-26/h5-14H,15-16H2,1-4H3,(H,27,29)(H,28,30)
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>1.00E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))		BDBM50341684
PNG
(6,6'-(2,2'-(1,3-Phenylene)bis(ethane-2,1-diyl))bis...)
Show SMILES Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)c2)c1
Show InChI InChI=1S/C22H26N4/c1-15-10-19(25-21(23)12-15)8-6-17-4-3-5-18(14-17)7-9-20-11-16(2)13-22(24)26-20/h3-5,10-14H,6-9H2,1-2H3,(H2,23,25)(H2,24,26)
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 1.41E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant eNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))		BDBM50341682
PNG
(6,6'-(2,2'-(Pyridine-3,5-diyl)bis(ethane-2,1-diyl)...)
Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1
Show InChI InChI=1S/C21H25N5/c1-14-7-18(25-20(22)9-14)5-3-16-11-17(13-24-12-16)4-6-19-8-15(2)10-21(23)26-19/h7-13H,3-6H2,1-2H3,(H2,22,25)(H2,23,26)
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 1.45E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of mouse macrophage recombinant iNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))		BDBM50341686
PNG
(6,6'-(2,2'-(Naphthalene-2,7-diyl)bis(ethane-2,1-di...)
Show SMILES Cc1cc(N)nc(CCc2ccc3ccc(CCc4cc(C)cc(N)n4)cc3c2)c1
Show InChI InChI=1S/C26H28N4/c1-17-11-23(29-25(27)13-17)9-5-19-3-7-21-8-4-20(16-22(21)15-19)6-10-24-12-18(2)14-26(28)30-24/h3-4,7-8,11-16H,5-6,9-10H2,1-2H3,(H2,27,29)(H2,28,30)
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 1.52E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant eNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))		BDBM50341687
PNG
(6,6'-(2,2'-(Naphthalene-2,6-diyl)bis(ethane-2,1-di...)
Show SMILES Cc1cc(N)nc(CCc2ccc3cc(CCc4cc(C)cc(N)n4)ccc3c2)c1
Show InChI InChI=1S/C26H28N4/c1-17-11-23(29-25(27)13-17)9-5-19-3-7-22-16-20(4-8-21(22)15-19)6-10-24-12-18(2)14-26(28)30-24/h3-4,7-8,11-16H,5-6,9-10H2,1-2H3,(H2,27,29)(H2,28,30)
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 1.74E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant eNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))		BDBM50341681
PNG
(4-(2-(5-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyr...)
Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)nc(N)c3)c2)c1
Show InChI InChI=1S/C21H25N5/c1-14-7-19(26-20(22)8-14)6-5-18-10-17(12-24-13-18)4-3-16-9-15(2)25-21(23)11-16/h7-13H,3-6H2,1-2H3,(H2,22,26)(H2,23,25)
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 1.91E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of mouse macrophage recombinant iNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))		BDBM50341686
PNG
(6,6'-(2,2'-(Naphthalene-2,7-diyl)bis(ethane-2,1-di...)
Show SMILES Cc1cc(N)nc(CCc2ccc3ccc(CCc4cc(C)cc(N)n4)cc3c2)c1
Show InChI InChI=1S/C26H28N4/c1-17-11-23(29-25(27)13-17)9-5-19-3-7-21-8-4-20(16-22(21)15-19)6-10-24-12-18(2)14-26(28)30-24/h3-4,7-8,11-16H,5-6,9-10H2,1-2H3,(H2,27,29)(H2,28,30)
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 2.05E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of mouse macrophage recombinant iNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))		BDBM50341687
PNG
(6,6'-(2,2'-(Naphthalene-2,6-diyl)bis(ethane-2,1-di...)
Show SMILES Cc1cc(N)nc(CCc2ccc3cc(CCc4cc(C)cc(N)n4)ccc3c2)c1
Show InChI InChI=1S/C26H28N4/c1-17-11-23(29-25(27)13-17)9-5-19-3-7-22-16-20(4-8-21(22)15-19)6-10-24-12-18(2)14-26(28)30-24/h3-4,7-8,11-16H,5-6,9-10H2,1-2H3,(H2,27,29)(H2,28,30)
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 2.27E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of mouse macrophage recombinant iNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))		BDBM50341685
PNG
(6,6'-(2,2'-(1,4-Phenylene)bis(ethane-2,1-diyl))bis...)
Show SMILES Cc1cc(N)nc(CCc2ccc(CCc3cc(C)cc(N)n3)cc2)c1
Show InChI InChI=1S/C22H26N4/c1-15-11-19(25-21(23)13-15)9-7-17-3-5-18(6-4-17)8-10-20-12-16(2)14-22(24)26-20/h3-6,11-14H,7-10H2,1-2H3,(H2,23,25)(H2,24,26)
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 2.39E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant eNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))		BDBM50341685
PNG
(6,6'-(2,2'-(1,4-Phenylene)bis(ethane-2,1-diyl))bis...)
Show SMILES Cc1cc(N)nc(CCc2ccc(CCc3cc(C)cc(N)n3)cc2)c1
Show InChI InChI=1S/C22H26N4/c1-15-11-19(25-21(23)13-15)9-7-17-3-5-18(6-4-17)8-10-20-12-16(2)14-22(24)26-20/h3-6,11-14H,7-10H2,1-2H3,(H2,23,25)(H2,24,26)
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 2.41E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of mouse macrophage recombinant iNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))		BDBM50341682
PNG
(6,6'-(2,2'-(Pyridine-3,5-diyl)bis(ethane-2,1-diyl)...)
Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1
Show InChI InChI=1S/C21H25N5/c1-14-7-18(25-20(22)9-14)5-3-16-11-17(13-24-12-16)4-6-19-8-15(2)10-21(23)26-19/h7-13H,3-6H2,1-2H3,(H2,22,25)(H2,23,26)
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 2.68E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant eNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Mus musculus (mouse))		BDBM50341683
PNG
(4-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)phenet...)
Show SMILES Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)c2)c1
Show InChI InChI=1S/C22H26N4/c1-15-10-20(26-21(23)11-15)9-8-18-5-3-4-17(13-18)6-7-19-12-16(2)25-22(24)14-19/h3-5,10-14H,6-9H2,1-2H3,(H2,23,26)(H2,24,25)
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 2.73E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of mouse macrophage recombinant iNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))		BDBM50341678
PNG
(6,6'-(2,2'-(5-Amino-1,3-phenylene)bis(ethane-2,1di...)
Show SMILES Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1
Show InChI InChI=1S/C22H27N5/c1-14-7-19(26-21(24)9-14)5-3-16-11-17(13-18(23)12-16)4-6-20-8-15(2)10-22(25)27-20/h7-13H,3-6,23H2,1-2H3,(H2,24,26)(H2,25,27)
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 3.40E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of mouse macrophage recombinant iNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))		BDBM50255365
PNG
((+/-)-cis-N1-((3S,4S)-4-((6-amino-4-methylpyridin-...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/m0/s1
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 3.90E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of iNOS

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))		BDBM50330882
PNG
(CHEMBL1277951 | CHEMBL594682 | N1-((3R,4R)-4-((6-a...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/m1/s1
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 3.90E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of iNOS

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))		BDBM50341683
PNG
(4-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)phenet...)
Show SMILES Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)c2)c1
Show InChI InChI=1S/C22H26N4/c1-15-10-20(26-21(23)11-15)9-8-18-5-3-4-17(13-18)6-7-19-12-16(2)25-22(24)14-19/h3-5,10-14H,6-9H2,1-2H3,(H2,23,26)(H2,24,25)
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 4.20E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant eNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Mus musculus (mouse))		BDBM50341680
PNG
(6,6'-(2,2'-(Pyridine-2,6-diyl)bis(ethane-2,1-diyl)...)
Show SMILES Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)n2)c1
Show InChI InChI=1S/C21H25N5/c1-14-10-18(25-20(22)12-14)8-6-16-4-3-5-17(24-16)7-9-19-11-15(2)13-21(23)26-19/h3-5,10-13H,6-9H2,1-2H3,(H2,22,25)(H2,23,26)
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 4.75E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of mouse macrophage recombinant iNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))		BDBM50341678
PNG
(6,6'-(2,2'-(5-Amino-1,3-phenylene)bis(ethane-2,1di...)
Show SMILES Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1
Show InChI InChI=1S/C22H27N5/c1-14-7-19(26-21(24)9-14)5-3-16-11-17(13-18(23)12-16)4-6-20-8-15(2)10-22(25)27-20/h7-13H,3-6,23H2,1-2H3,(H2,24,26)(H2,25,27)
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 4.95E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant eNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nitric oxide synthase, endothelial


(Bos taurus (bovine))		BDBM50341680
PNG
(6,6'-(2,2'-(Pyridine-2,6-diyl)bis(ethane-2,1-diyl)...)
Show SMILES Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)n2)c1
Show InChI InChI=1S/C21H25N5/c1-14-10-18(25-20(22)12-14)8-6-16-4-3-5-17(24-16)7-9-19-11-15(2)13-21(23)26-19/h3-5,10-13H,6-9H2,1-2H3,(H2,22,25)(H2,23,26)
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 9.40E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant eNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))		BDBM50341679
PNG
(4-(2-(6-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyr...)
Show SMILES Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)n2)c1
Show InChI InChI=1S/C21H25N5/c1-14-10-19(26-20(22)11-14)9-8-18-5-3-4-17(25-18)7-6-16-12-15(2)24-21(23)13-16/h3-5,10-13H,6-9H2,1-2H3,(H2,22,26)(H2,23,24)
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 1.26E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of mouse macrophage recombinant iNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))		BDBM50341681
PNG
(4-(2-(5-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyr...)
Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)nc(N)c3)c2)c1
Show InChI InChI=1S/C21H25N5/c1-14-7-19(26-20(22)8-14)6-5-18-10-17(12-24-13-18)4-3-16-9-15(2)25-21(23)11-16/h7-13H,3-6H2,1-2H3,(H2,22,26)(H2,23,25)
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 1.61E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant eNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nitric oxide synthase, endothelial


(Homo sapiens (Human))		BDBM50330882
PNG
(CHEMBL1277951 | CHEMBL594682 | N1-((3R,4R)-4-((6-a...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/m1/s1
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 2.00E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of eNOS

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nitric oxide synthase, endothelial


(Bos taurus (bovine))		BDBM50341679
PNG
(4-(2-(6-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyr...)
Show SMILES Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)n2)c1
Show InChI InChI=1S/C21H25N5/c1-14-10-19(26-20(22)11-14)9-8-18-5-3-4-17(25-18)7-6-16-12-15(2)24-21(23)13-16/h3-5,10-13H,6-9H2,1-2H3,(H2,22,26)(H2,23,24)
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 2.00E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant eNOS expressed in Escherichia coli by UV-vis spectrometric analysis

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nitric oxide synthase, endothelial


(Homo sapiens (Human))		BDBM50255365
PNG
((+/-)-cis-N1-((3S,4S)-4-((6-amino-4-methylpyridin-...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/m0/s1
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 2.60E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of eNOS

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))		BDBM50341682
PNG
(6,6'-(2,2'-(Pyridine-3,5-diyl)bis(ethane-2,1-diyl)...)
Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1
Show InChI InChI=1S/C21H25N5/c1-14-7-18(25-20(22)9-14)5-3-16-11-17(13-24-12-16)4-6-19-8-15(2)10-21(23)26-19/h7-13H,3-6H2,1-2H3,(H2,22,25)(H2,23,26)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of nNOS expressed in human 293T cells assessed as nitrite formation after 8 hrs by Griess reaction

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))		BDBM50330882
PNG
(CHEMBL1277951 | CHEMBL594682 | N1-((3R,4R)-4-((6-a...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of nNOS expressed in human 293T cells assessed as nitrite formation after 8 hrs by Griess reaction

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))		BDBM50255365
PNG
((+/-)-cis-N1-((3S,4S)-4-((6-amino-4-methylpyridin-...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of nNOS expressed in human 293T cells assessed as nitrite formation after 8 hrs by Griess reaction

J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
* indicates data uncertainty>20%