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PubMed code 12482425

Compile data set for download or QSAR
Found 20 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))		BDBM50065843
PNG
(CHEMBL553081 | CHEMBL555715 | N-(3-Aminomethyl-phe...)
Show SMILES NCc1cccc(c1)N=C(N)c1cccs1 |w:8.8|
Show InChI InChI=1S/C12H13N3S/c13-8-9-3-1-4-10(7-9)15-12(14)11-5-2-6-16-11/h1-7H,8,13H2,(H2,14,15)
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n/an/a 50n/an/an/an/an/an/a



Institut Henri Beaufour

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against neuronal nitric oxide synthase (nNOS ) from rat cerebellum

Bioorg Med Chem Lett 13: 209-12 (2002)


BindingDB Entry DOI: 10.7270/Q2K9382B
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))		BDBM50122299
PNG
(CHEMBL538500 | N-[4-(2-Amino-ethyl)-phenyl]-thioph...)
Show SMILES NCCc1ccc(cc1)N=C(N)c1cccs1 |w:9.9|
Show InChI InChI=1S/C13H15N3S/c14-8-7-10-3-5-11(6-4-10)16-13(15)12-2-1-9-17-12/h1-6,9H,7-8,14H2,(H2,15,16)
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n/an/a 80n/an/an/an/an/an/a



Institut Henri Beaufour

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against neuronal nitric oxide synthase (nNOS ) from rat cerebellum

Bioorg Med Chem Lett 13: 209-12 (2002)


BindingDB Entry DOI: 10.7270/Q2K9382B
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))		BDBM50122300
PNG
(CHEMBL541300 | N-(3-{[3-(4-Hydroxy-3,5-diisopropyl...)
Show SMILES CC(C)c1cc(CCCNCc2cccc(c2)N=C(N)c2cccs2)cc(C(C)C)c1O |w:17.17|
Show InChI InChI=1S/C27H35N3OS/c1-18(2)23-15-20(16-24(19(3)4)26(23)31)9-6-12-29-17-21-8-5-10-22(14-21)30-27(28)25-11-7-13-32-25/h5,7-8,10-11,13-16,18-19,29,31H,6,9,12,17H2,1-4H3,(H2,28,30)
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n/an/a 120n/an/an/an/an/an/a



Institut Henri Beaufour

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against neuronal nitric oxide synthase (nNOS ) from rat cerebellum

Bioorg Med Chem Lett 13: 209-12 (2002)


BindingDB Entry DOI: 10.7270/Q2K9382B
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))		BDBM196649
PNG
(US9212144, 4)
Show SMILES Clc1cccc(CNCCc2ccc(NC(=N)c3cccs3)cc2)c1
Show InChI InChI=1S/C20H20ClN3S/c21-17-4-1-3-16(13-17)14-23-11-10-15-6-8-18(9-7-15)24-20(22)19-5-2-12-25-19/h1-9,12-13,23H,10-11,14H2,(H2,22,24)
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n/an/a 120n/an/an/an/an/an/a



Institut Henri Beaufour

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against neuronal nitric oxide synthase (nNOS ) from rat cerebellum

Bioorg Med Chem Lett 13: 209-12 (2002)


BindingDB Entry DOI: 10.7270/Q2K9382B
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Rattus norvegicus (rat))		BDBM50122301
PNG
(CHEMBL542633 | N-(4-Aminomethyl-phenyl)-thiophene-...)
Show SMILES NCc1ccc(cc1)N=C(N)c1cccs1 |w:8.8|
Show InChI InChI=1S/C12H13N3S/c13-8-9-3-5-10(6-4-9)15-12(14)11-2-1-7-16-11/h1-7H,8,13H2,(H2,14,15)
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n/an/a 200n/an/an/an/an/an/a



Institut Henri Beaufour

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against neuronal nitric oxide synthase (nNOS ) from rat cerebellum

Bioorg Med Chem Lett 13: 209-12 (2002)


BindingDB Entry DOI: 10.7270/Q2K9382B
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))		BDBM50122305
PNG
(CHEMBL552629 | N-(3-{[3-(3,5-Di-tert-butyl-4-hydro...)
Show SMILES CC(C)(C)c1cc(CCCNCc2cccc(c2)N=C(N)c2cccs2)cc(c1O)C(C)(C)C |w:18.18|
Show InChI InChI=1S/C29H39N3OS/c1-28(2,3)23-17-20(18-24(26(23)33)29(4,5)6)11-8-14-31-19-21-10-7-12-22(16-21)32-27(30)25-13-9-15-34-25/h7,9-10,12-13,15-18,31,33H,8,11,14,19H2,1-6H3,(H2,30,32)
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n/an/a 470n/an/an/an/an/an/a



Institut Henri Beaufour

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against neuronal nitric oxide synthase (nNOS ) from rat cerebellum

Bioorg Med Chem Lett 13: 209-12 (2002)


BindingDB Entry DOI: 10.7270/Q2K9382B
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))		BDBM50122302
PNG
(CHEMBL66682 | N-(3-{[2-(3,5-Di-tert-butyl-4-hydrox...)
Show SMILES CC(C)(C)c1cc(CCNCc2cccc(c2)N=C(N)c2cccs2)cc(c1O)C(C)(C)C |w:17.17|
Show InChI InChI=1S/C28H37N3OS/c1-27(2,3)22-16-19(17-23(25(22)32)28(4,5)6)12-13-30-18-20-9-7-10-21(15-20)31-26(29)24-11-8-14-33-24/h7-11,14-17,30,32H,12-13,18H2,1-6H3,(H2,29,31)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Institut Henri Beaufour

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against neuronal nitric oxide synthase (nNOS ) from rat cerebellum

Bioorg Med Chem Lett 13: 209-12 (2002)


BindingDB Entry DOI: 10.7270/Q2K9382B
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))		BDBM50122306
PNG
(CHEMBL559220 | N-{3-[(3,5-Di-tert-butyl-4-hydroxy-...)
Show SMILES CC(C)(C)c1cc(CNCc2cccc(c2)N=C(N)c2cccs2)cc(c1O)C(C)(C)C |w:16.16|
Show InChI InChI=1S/C27H35N3OS/c1-26(2,3)21-14-19(15-22(24(21)31)27(4,5)6)17-29-16-18-9-7-10-20(13-18)30-25(28)23-11-8-12-32-23/h7-15,29,31H,16-17H2,1-6H3,(H2,28,30)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Institut Henri Beaufour

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against neuronal nitric oxide synthase (nNOS ) from rat cerebellum

Bioorg Med Chem Lett 13: 209-12 (2002)


BindingDB Entry DOI: 10.7270/Q2K9382B
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))		BDBM50113348
PNG
(5-[1,2]Dithiolan-3-yl-pentanoic acid | CHEMBL33240...)
Show SMILES NC(=Nc1ccccc1)c1cccs1 |w:2.2|
Show InChI InChI=1S/C11H10N2S/c12-11(10-7-4-8-14-10)13-9-5-2-1-3-6-9/h1-8H,(H2,12,13)
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n/an/a 2.20E+3n/an/an/an/an/an/a



Institut Henri Beaufour

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against neuronal nitric oxide synthase (nNOS ) from rat cerebellum

Bioorg Med Chem Lett 13: 209-12 (2002)


BindingDB Entry DOI: 10.7270/Q2K9382B
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))		BDBM50122305
PNG
(CHEMBL552629 | N-(3-{[3-(3,5-Di-tert-butyl-4-hydro...)
Show SMILES CC(C)(C)c1cc(CCCNCc2cccc(c2)N=C(N)c2cccs2)cc(c1O)C(C)(C)C |w:18.18|
Show InChI InChI=1S/C29H39N3OS/c1-28(2,3)23-17-20(18-24(26(23)33)29(4,5)6)11-8-14-31-19-21-10-7-12-22(16-21)32-27(30)25-13-9-15-34-25/h7,9-10,12-13,15-18,31,33H,8,11,14,19H2,1-6H3,(H2,30,32)
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n/an/a 4.90E+3n/an/an/an/an/an/a



Institut Henri Beaufour

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against bovine endothelial nitric oxide synthase (eNOS)

Bioorg Med Chem Lett 13: 209-12 (2002)


BindingDB Entry DOI: 10.7270/Q2K9382B
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))		BDBM196649
PNG
(US9212144, 4)
Show SMILES Clc1cccc(CNCCc2ccc(NC(=N)c3cccs3)cc2)c1
Show InChI InChI=1S/C20H20ClN3S/c21-17-4-1-3-16(13-17)14-23-11-10-15-6-8-18(9-7-15)24-20(22)19-5-2-12-25-19/h1-9,12-13,23H,10-11,14H2,(H2,22,24)
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n/an/a 7.20E+3n/an/an/an/an/an/a



Institut Henri Beaufour

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against bovine endothelial nitric oxide synthase (eNOS)

Bioorg Med Chem Lett 13: 209-12 (2002)


BindingDB Entry DOI: 10.7270/Q2K9382B
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))		BDBM50122300
PNG
(CHEMBL541300 | N-(3-{[3-(4-Hydroxy-3,5-diisopropyl...)
Show SMILES CC(C)c1cc(CCCNCc2cccc(c2)N=C(N)c2cccs2)cc(C(C)C)c1O |w:17.17|
Show InChI InChI=1S/C27H35N3OS/c1-18(2)23-15-20(16-24(19(3)4)26(23)31)9-6-12-29-17-21-8-5-10-22(14-21)30-27(28)25-11-7-13-32-25/h5,7-8,10-11,13-16,18-19,29,31H,6,9,12,17H2,1-4H3,(H2,28,30)
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n/an/a 8.10E+3n/an/an/an/an/an/a



Institut Henri Beaufour

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against bovine endothelial nitric oxide synthase (eNOS)

Bioorg Med Chem Lett 13: 209-12 (2002)


BindingDB Entry DOI: 10.7270/Q2K9382B
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))		BDBM50113348
PNG
(5-[1,2]Dithiolan-3-yl-pentanoic acid | CHEMBL33240...)
Show SMILES NC(=Nc1ccccc1)c1cccs1 |w:2.2|
Show InChI InChI=1S/C11H10N2S/c12-11(10-7-4-8-14-10)13-9-5-2-1-3-6-9/h1-8H,(H2,12,13)
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n/an/a 1.39E+4n/an/an/an/an/an/a



Institut Henri Beaufour

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against bovine endothelial nitric oxide synthase (eNOS)

Bioorg Med Chem Lett 13: 209-12 (2002)


BindingDB Entry DOI: 10.7270/Q2K9382B
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))		BDBM50122302
PNG
(CHEMBL66682 | N-(3-{[2-(3,5-Di-tert-butyl-4-hydrox...)
Show SMILES CC(C)(C)c1cc(CCNCc2cccc(c2)N=C(N)c2cccs2)cc(c1O)C(C)(C)C |w:17.17|
Show InChI InChI=1S/C28H37N3OS/c1-27(2,3)22-16-19(17-23(25(22)32)28(4,5)6)12-13-30-18-20-9-7-10-21(15-20)31-26(29)24-11-8-14-33-24/h7-11,14-17,30,32H,12-13,18H2,1-6H3,(H2,29,31)
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n/an/a 1.55E+4n/an/an/an/an/an/a



Institut Henri Beaufour

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against bovine endothelial nitric oxide synthase (eNOS)

Bioorg Med Chem Lett 13: 209-12 (2002)


BindingDB Entry DOI: 10.7270/Q2K9382B
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))		BDBM50122306
PNG
(CHEMBL559220 | N-{3-[(3,5-Di-tert-butyl-4-hydroxy-...)
Show SMILES CC(C)(C)c1cc(CNCc2cccc(c2)N=C(N)c2cccs2)cc(c1O)C(C)(C)C |w:16.16|
Show InChI InChI=1S/C27H35N3OS/c1-26(2,3)21-14-19(15-22(24(21)31)27(4,5)6)17-29-16-18-9-7-10-20(13-18)30-25(28)23-11-8-12-32-23/h7-15,29,31H,16-17H2,1-6H3,(H2,28,30)
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n/an/a 1.57E+4n/an/an/an/an/an/a



Institut Henri Beaufour

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against bovine endothelial nitric oxide synthase (eNOS)

Bioorg Med Chem Lett 13: 209-12 (2002)


BindingDB Entry DOI: 10.7270/Q2K9382B
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))		BDBM50122304
PNG
(CHEMBL539004 | N-(4-Amino-phenyl)-thiophene-2-carb...)
Show SMILES NC(=Nc1ccc(N)cc1)c1cccs1 |w:2.2|
Show InChI InChI=1S/C11H11N3S/c12-8-3-5-9(6-4-8)14-11(13)10-2-1-7-15-10/h1-7H,12H2,(H2,13,14)
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n/an/a 1.80E+4n/an/an/an/an/an/a



Institut Henri Beaufour

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against neuronal nitric oxide synthase (nNOS ) from rat cerebellum

Bioorg Med Chem Lett 13: 209-12 (2002)


BindingDB Entry DOI: 10.7270/Q2K9382B
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))		BDBM50065843
PNG
(CHEMBL553081 | CHEMBL555715 | N-(3-Aminomethyl-phe...)
Show SMILES NCc1cccc(c1)N=C(N)c1cccs1 |w:8.8|
Show InChI InChI=1S/C12H13N3S/c13-8-9-3-1-4-10(7-9)15-12(14)11-5-2-6-16-11/h1-7H,8,13H2,(H2,14,15)
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n/an/a 2.42E+4n/an/an/an/an/an/a



Institut Henri Beaufour

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against bovine endothelial nitric oxide synthase (eNOS)

Bioorg Med Chem Lett 13: 209-12 (2002)


BindingDB Entry DOI: 10.7270/Q2K9382B
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))		BDBM50122299
PNG
(CHEMBL538500 | N-[4-(2-Amino-ethyl)-phenyl]-thioph...)
Show SMILES NCCc1ccc(cc1)N=C(N)c1cccs1 |w:9.9|
Show InChI InChI=1S/C13H15N3S/c14-8-7-10-3-5-11(6-4-10)16-13(15)12-2-1-9-17-12/h1-6,9H,7-8,14H2,(H2,15,16)
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n/an/a 2.50E+4n/an/an/an/an/an/a



Institut Henri Beaufour

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against bovine endothelial nitric oxide synthase (eNOS)

Bioorg Med Chem Lett 13: 209-12 (2002)


BindingDB Entry DOI: 10.7270/Q2K9382B
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))		BDBM50122301
PNG
(CHEMBL542633 | N-(4-Aminomethyl-phenyl)-thiophene-...)
Show SMILES NCc1ccc(cc1)N=C(N)c1cccs1 |w:8.8|
Show InChI InChI=1S/C12H13N3S/c13-8-9-3-5-10(6-4-9)15-12(14)11-2-1-7-16-11/h1-7H,8,13H2,(H2,14,15)
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n/an/a 3.71E+4n/an/an/an/an/an/a



Institut Henri Beaufour

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against bovine endothelial nitric oxide synthase (eNOS)

Bioorg Med Chem Lett 13: 209-12 (2002)


BindingDB Entry DOI: 10.7270/Q2K9382B
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))		BDBM50122304
PNG
(CHEMBL539004 | N-(4-Amino-phenyl)-thiophene-2-carb...)
Show SMILES NC(=Nc1ccc(N)cc1)c1cccs1 |w:2.2|
Show InChI InChI=1S/C11H11N3S/c12-8-3-5-9(6-4-8)14-11(13)10-2-1-7-15-10/h1-7H,12H2,(H2,13,14)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institut Henri Beaufour

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against bovine endothelial nitric oxide synthase (eNOS)

Bioorg Med Chem Lett 13: 209-12 (2002)


BindingDB Entry DOI: 10.7270/Q2K9382B
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%