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Compile Data Set for Download or QSAR

Found 1473 hits for UniProtKB: P29475   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
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
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


(Homo sapiens (Human))
BDBM50065807
PNG
(CHEMBL552825 | N-(3-Aminomethyl-phenyl)-furan-2-ca...)
Show SMILES NCc1cccc(c1)N=C(N)c1ccco1
Show InChI InChI=1S/C12H13N3O/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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6.30n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.


J Med Chem 41: 2858-71 (1998)


Article DOI: 10.1021/jm980072p
BindingDB Entry DOI: 10.7270/Q2862H4X
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50095181
PNG
(CHEMBL96680 | N-(3-Aminomethyl-phenyl)-furan-2-car...)
Show SMILES NCc1cccc(NC(=N)c2ccco2)c1
Show InChI InChI=1S/C12H13N3O/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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6.30n/an/an/an/an/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Inhibition of nNOS (unknown origin) assessed as conversion of L-[3H]arginine to L-[3H]citrulline


Bioorg Med Chem 16: 6193-206 (2008)


Article DOI: 10.1016/j.bmc.2008.04.036
BindingDB Entry DOI: 10.7270/Q2611040
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50095172
PNG
(CHEMBL262040 | N-(3-Aminomethyl-phenyl)-thiophene-...)
Show SMILES NCc1cccc(NC(=N)c2cccs2)c1
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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8.70n/an/an/an/an/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Inhibition of nNOS (unknown origin) assessed as conversion of L-[3H]arginine to L-[3H]citrulline


Bioorg Med Chem 16: 6193-206 (2008)


Article DOI: 10.1016/j.bmc.2008.04.036
BindingDB Entry DOI: 10.7270/Q2611040
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50065843
PNG
(CHEMBL553081 | CHEMBL555715 | N-(3-Aminomethyl-phe...)
Show SMILES NCc1cccc(c1)N=C(N)c1cccs1
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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8.70n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.


J Med Chem 41: 2858-71 (1998)


Article DOI: 10.1021/jm980072p
BindingDB Entry DOI: 10.7270/Q2862H4X
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50446250
PNG
(CHEMBL3109188 | US9732037, Compound 9)
Show SMILES Cc1cc(N)nc(COC[C@H]2C[C@@H](CN2)OCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C19H27N5O2/c1-12-3-15(23-18(20)5-12)10-25-9-14-7-17(8-22-14)26-11-16-4-13(2)6-19(21)24-16/h3-6,14,17,22H,7-11H2,1-2H3,(H2,20,23)(H2,21,24)/t14-,17+/m1/s1
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10n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expre...


US Patent US9732037 (2017)


BindingDB Entry DOI: 10.7270/Q26W9D6H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50271464
PNG
(CHEMBL455310 | N-(3-Aminomethyl-phenyl)-2-fluoro-a...)
Show SMILES NCc1cccc(NC(=N)CF)c1
Show InChI InChI=1S/C9H12FN3/c10-5-9(12)13-8-3-1-2-7(4-8)6-11/h1-4H,5-6,11H2,(H2,12,13)
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11n/an/an/an/an/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Inhibition of nNOS (unknown origin) assessed as conversion of L-[3H]arginine to L-[3H]citrulline


Bioorg Med Chem 16: 6193-206 (2008)


Article DOI: 10.1016/j.bmc.2008.04.036
BindingDB Entry DOI: 10.7270/Q2611040
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50065823
PNG
(CHEMBL555794 | N-(3-Aminomethyl-phenyl)-2-methylsu...)
Show SMILES CSCC(N)=Nc1cccc(CN)c1
Show InChI InChI=1S/C10H15N3S/c1-14-7-10(12)13-9-4-2-3-8(5-9)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)
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11n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.


J Med Chem 41: 2858-71 (1998)


Article DOI: 10.1021/jm980072p
BindingDB Entry DOI: 10.7270/Q2862H4X
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50065813
PNG
(CHEMBL555584 | N-(3-Aminomethyl-phenyl)-2-fluoro-a...)
Show SMILES NCc1cccc(c1)N=C(N)CF
Show InChI InChI=1S/C9H12FN3/c10-5-9(12)13-8-3-1-2-7(4-8)6-11/h1-4H,5-6,11H2,(H2,12,13)
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11n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.


J Med Chem 41: 2858-71 (1998)


Article DOI: 10.1021/jm980072p
BindingDB Entry DOI: 10.7270/Q2862H4X
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50271363
PNG
(CHEMBL476988 | N-(3-Aminomethyl-phenyl)-2-methylsu...)
Show SMILES CSCC(=N)Nc1cccc(CN)c1
Show InChI InChI=1S/C10H15N3S/c1-14-7-10(12)13-9-4-2-3-8(5-9)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)
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11n/an/an/an/an/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Inhibition of nNOS (unknown origin) assessed as conversion of L-[3H]arginine to L-[3H]citrulline


Bioorg Med Chem 16: 6193-206 (2008)


Article DOI: 10.1016/j.bmc.2008.04.036
BindingDB Entry DOI: 10.7270/Q2611040
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM190667
PNG
(US10759791, Compound 14j | nNOS inhibitor, 5)
Show SMILES CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H24N4/c1-13-8-16(21-17(18)9-13)6-5-15-10-14(11-20-12-15)4-3-7-19-2/h8-12,19H,3-7H2,1-2H3,(H2,18,21)
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13n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of human neuronal NOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production by measuring oxid...


J Med Chem 60: 9360-9375 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01356
BindingDB Entry DOI: 10.7270/Q2280B1K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM190667
PNG
(US10759791, Compound 14j | nNOS inhibitor, 5)
Show SMILES CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H24N4/c1-13-8-16(21-17(18)9-13)6-5-15-10-14(11-20-12-15)4-3-7-19-2/h8-12,19H,3-7H2,1-2H3,(H2,18,21)
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13n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plate...


US Patent US10759791 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM190667
PNG
(US10759791, Compound 14j | nNOS inhibitor, 5)
Show SMILES CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H24N4/c1-13-8-16(21-17(18)9-13)6-5-15-10-14(11-20-12-15)4-3-7-19-2/h8-12,19H,3-7H2,1-2H3,(H2,18,21)
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13n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plate...


US Patent US10759791 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM190667
PNG
(US10759791, Compound 14j | nNOS inhibitor, 5)
Show SMILES CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H24N4/c1-13-8-16(21-17(18)9-13)6-5-15-10-14(11-20-12-15)4-3-7-19-2/h8-12,19H,3-7H2,1-2H3,(H2,18,21)
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13n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for ...


J Med Chem 59: 4913-25 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00273
BindingDB Entry DOI: 10.7270/Q2J38VHQ
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
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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14n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Recombinant NOS isozymes over-expressed in E. coli were utilized. (Ji, H., et al., Discovery of highly potent and selective inhibitors of neuronal ni...


US Patent US9090589 (2015)


BindingDB Entry DOI: 10.7270/Q2QR4VW7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50225106
PNG
((2S)-2-amino-5-{[(E)-amino(nitroimino)methyl]amino...)
Show SMILES N[C@@H](CCCNC(N)=N[N+]([O-])=O)C(O)=O
Show InChI InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1
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15n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.


J Med Chem 41: 2858-71 (1998)


Article DOI: 10.1021/jm980072p
BindingDB Entry DOI: 10.7270/Q2862H4X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50271882
PNG
(2-{2-[4-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ET...)
Show SMILES NC(=N)SCCc1ccc(CCSC(N)=N)cc1
Show InChI InChI=1S/C12H18N4S2/c13-11(14)17-7-5-9-1-2-10(4-3-9)6-8-18-12(15)16/h1-4H,5-8H2,(H3,13,14)(H3,15,16)
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16n/an/an/an/an/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Inhibition of nNOS (unknown origin) assessed as conversion of L-[3H]arginine to L-[3H]citrulline


Bioorg Med Chem 16: 6193-206 (2008)


Article DOI: 10.1016/j.bmc.2008.04.036
BindingDB Entry DOI: 10.7270/Q2611040
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50330883
PNG
(CHEMBL1233715 | CHEMBL1277952 | N1-((3R,4S)-4-((6-...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
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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17.7n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Recombinant NOS isozymes over-expressed in E. coli were utilized. (Ji, H., et al., Discovery of highly potent and selective inhibitors of neuronal ni...


US Patent US9090589 (2015)


BindingDB Entry DOI: 10.7270/Q2QR4VW7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM344410
PNG
(US9783500, Compound 18 | US9783500, Compound 6)
Show SMILES CNCc1cncc(OCc2ccc3ccc(N)nc3c2)c1
Show InChI InChI=1S/C17H18N4O/c1-19-8-13-6-15(10-20-9-13)22-11-12-2-3-14-4-5-17(18)21-16(14)7-12/h2-7,9-10,19H,8,11H2,1H3,(H2,18,21)
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19n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the ...


US Patent US9783500 (2017)


BindingDB Entry DOI: 10.7270/Q2930WBP
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50258602
PNG
(CHEMBL4068062)
Show SMILES Cc1cc(CCNCc2ccc3ccc(N)nc3c2)ccc1C#N
Show InChI InChI=1S/C20H20N4/c1-14-10-15(2-5-18(14)12-21)8-9-23-13-16-3-4-17-6-7-20(22)24-19(17)11-16/h2-7,10-11,23H,8-9,13H2,1H3,(H2,22,24)
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20n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human nNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay


J Med Chem 60: 7146-7165 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00835
BindingDB Entry DOI: 10.7270/Q2639S64
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM344408
PNG
(US9783500, Compound 10 | US9783500, Compound 4)
Show SMILES CN(C)Cc1cccc(OCc2ccc3ccc(N)nc3c2)c1
Show InChI InChI=1S/C19H21N3O/c1-22(2)12-14-4-3-5-17(10-14)23-13-15-6-7-16-8-9-19(20)21-18(16)11-15/h3-11H,12-13H2,1-2H3,(H2,20,21)
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21n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the ...


US Patent US9783500 (2017)


BindingDB Entry DOI: 10.7270/Q2930WBP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50526361
PNG
(CHEMBL4532683)
Show SMILES CN1CCC[C@@H]1CCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C21H27F2N3/c1-14-10-17(25-20(24)11-14)7-6-16-12-15(13-19(22)21(16)23)5-8-18-4-3-9-26(18)2/h10-13,18H,3-9H2,1-2H3,(H2,24,25)/t18-/m1/s1
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21n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of human neuronal NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemog...


J Med Chem 62: 2690-2707 (2019)


Article DOI: 10.1021/acs.jmedchem.8b02032
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50258601
PNG
(CHEMBL4089246)
Show SMILES Nc1ccc2ccc(CNCCc3ccc(C#N)c(Cl)c3)cc2n1
Show InChI InChI=1S/C19H17ClN4/c20-17-9-13(1-4-16(17)11-21)7-8-23-12-14-2-3-15-5-6-19(22)24-18(15)10-14/h1-6,9-10,23H,7-8,12H2,(H2,22,24)
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21n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human nNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay


J Med Chem 60: 7146-7165 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00835
BindingDB Entry DOI: 10.7270/Q2639S64
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM344409
PNG
(US9783500, Compound 5)
Show SMILES Nc1ccc2ccc(COc3cccnc3)cc2n1
Show InChI InChI=1S/C15H13N3O/c16-15-6-5-12-4-3-11(8-14(12)18-15)10-19-13-2-1-7-17-9-13/h1-9H,10H2,(H2,16,18)
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21n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the ...


US Patent US9783500 (2017)


BindingDB Entry DOI: 10.7270/Q2930WBP
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50526373
PNG
(CHEMBL4590333)
Show SMILES CN1CC[C@@H]1CCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C20H25F2N3/c1-13-9-16(24-19(23)10-13)5-4-15-11-14(12-18(21)20(15)22)3-6-17-7-8-25(17)2/h9-12,17H,3-8H2,1-2H3,(H2,23,24)/t17-/m0/s1
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23n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of human neuronal NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemog...


J Med Chem 62: 2690-2707 (2019)


Article DOI: 10.1021/acs.jmedchem.8b02032
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50014717
PNG
(CHEMBL3262026 | US10759791, Compound 8R | US995101...)
Show SMILES Cc1cc(N)nc(CCc2cncc(c2)[C@H](CN)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C22H28N6/c1-14-5-19(27-21(24)7-14)4-3-16-9-18(13-26-12-16)17(11-23)10-20-6-15(2)8-22(25)28-20/h5-9,12-13,17H,3-4,10-11,23H2,1-2H3,(H2,24,27)(H2,25,28)/t17-/m0/s1
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24n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5 microplate reader. IC50 values for each com...


US Patent US9951014 (2018)


BindingDB Entry DOI: 10.7270/Q21N83G1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50255363
PNG
(CHEMBL517995 | N1-{(+/-)-4'-[(6''-amino-4''-methyl...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2ccccc2)c1
Show InChI InChI=1S/C21H31N5/c1-16-11-19(26-21(22)12-16)13-18-14-24-15-20(18)25-10-9-23-8-7-17-5-3-2-4-6-17/h2-6,11-12,18,20,23-25H,7-10,13-15H2,1H3,(H2,22,26)/t18-,20+/m0/s1
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24n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Recombinant NOS isozymes over-expressed in E. coli were utilized. (Ji, H., et al., Discovery of highly potent and selective inhibitors of neuronal ni...


US Patent US9090589 (2015)


BindingDB Entry DOI: 10.7270/Q2QR4VW7
More data for this
Ligand-Target Pair
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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25n/an/an/an/an/an/an/an/a



University of California Irvine



Assay Description
Inhibition assay using nitric oxide synthases.


Biochemistry 49: 10803-10 (2010)


Article DOI: 10.1021/bi1013479
BindingDB Entry DOI: 10.7270/Q2KS6Q51
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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25n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5 microplate reader. IC50 values for each com...


US Patent US9951014 (2018)


BindingDB Entry DOI: 10.7270/Q21N83G1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM344412
PNG
(US9783500, Compound 7)
Show SMILES NCc1cccc(OCc2ccc3ccc(N)nc3c2)c1
Show InChI InChI=1S/C17H17N3O/c18-10-12-2-1-3-15(8-12)21-11-13-4-5-14-6-7-17(19)20-16(14)9-13/h1-9H,10-11,18H2,(H2,19,20)
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25n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the ...


US Patent US9783500 (2017)


BindingDB Entry DOI: 10.7270/Q2930WBP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50446252
PNG
(CHEMBL3109186 | US9732037, Compound 6)
Show SMILES Cc1cc(N)nc(COC[C@@H]2C[C@H](CN2)OCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C19H27N5O2/c1-12-3-15(23-18(20)5-12)10-25-9-14-7-17(8-22-14)26-11-16-4-13(2)6-19(21)24-16/h3-6,14,17,22H,7-11H2,1-2H3,(H2,20,23)(H2,21,24)/t14-,17+/m0/s1
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26n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expre...


US Patent US9732037 (2017)


BindingDB Entry DOI: 10.7270/Q26W9D6H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50526363
PNG
(CHEMBL4440481)
Show SMILES CN(C)CCCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C19H25F2N3/c1-13-9-16(23-18(22)10-13)7-6-15-11-14(5-4-8-24(2)3)12-17(20)19(15)21/h9-12H,4-8H2,1-3H3,(H2,22,23)
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29n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of human neuronal NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemog...


J Med Chem 62: 2690-2707 (2019)


Article DOI: 10.1021/acs.jmedchem.8b02032
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50055281
PNG
(2-Ethyl-isothiourea | CHEMBL321691 | ETHYLISOTHIOU...)
Show SMILES CCSC(N)=N
Show InChI InChI=1S/C3H8N2S/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)
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29n/an/an/an/an/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Inhibition of nNOS (unknown origin) assessed as conversion of L-[3H]arginine to L-[3H]citrulline


Bioorg Med Chem 16: 6193-206 (2008)


Article DOI: 10.1016/j.bmc.2008.04.036
BindingDB Entry DOI: 10.7270/Q2611040
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50250568
PNG
(CHEMBL4094689)
Show SMILES CN(C)CCCc1cc(F)cc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C19H26FN3/c1-14-9-18(22-19(21)10-14)7-6-16-11-15(12-17(20)13-16)5-4-8-23(2)3/h9-13H,4-8H2,1-3H3,(H2,21,22)
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30n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of human neuronal NOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production by measuring oxid...


J Med Chem 60: 9360-9375 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01356
BindingDB Entry DOI: 10.7270/Q2280B1K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50258687
PNG
(CHEMBL4092027)
Show SMILES Cc1cc(CCNCc2ccc3c(C)cc(N)nc3c2)ccc1C#N
Show InChI InChI=1S/C21H22N4/c1-14-9-16(3-5-18(14)12-22)7-8-24-13-17-4-6-19-15(2)10-21(23)25-20(19)11-17/h3-6,9-11,24H,7-8,13H2,1-2H3,(H2,23,25)
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30n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human nNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay


J Med Chem 60: 7146-7165 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00835
BindingDB Entry DOI: 10.7270/Q2639S64
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50014715
PNG
(CHEMBL3262024 | US10759791, Compound 8 | US9951014...)
Show SMILES Cc1cc(N)nc(CCc2cncc(c2)C(CN)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C22H28N6/c1-14-5-19(27-21(24)7-14)4-3-16-9-18(13-26-12-16)17(11-23)10-20-6-15(2)8-22(25)28-20/h5-9,12-13,17H,3-4,10-11,23H2,1-2H3,(H2,24,27)(H2,25,28)
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30n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5 microplate reader. IC50 values for each com...


US Patent US9951014 (2018)


BindingDB Entry DOI: 10.7270/Q21N83G1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50258687
PNG
(CHEMBL4092027)
Show SMILES Cc1cc(CCNCc2ccc3c(C)cc(N)nc3c2)ccc1C#N
Show InChI InChI=1S/C21H22N4/c1-14-9-16(3-5-18(14)12-22)7-8-24-13-17-4-6-19-15(2)10-21(23)25-20(19)11-17/h3-6,9-11,24H,7-8,13H2,1-2H3,(H2,23,25)
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30n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of human nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured fo...


J Med Chem 63: 4528-4554 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01573
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50250568
PNG
(CHEMBL4094689)
Show SMILES CN(C)CCCc1cc(F)cc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C19H26FN3/c1-14-9-18(22-19(21)10-14)7-6-16-11-15(12-17(20)13-16)5-4-8-23(2)3/h9-13H,4-8H2,1-3H3,(H2,21,22)
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30n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of human neuronal NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemog...


J Med Chem 62: 2690-2707 (2019)


Article DOI: 10.1021/acs.jmedchem.8b02032
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50446249
PNG
(CHEMBL3109189 | US9732037, Compound 8)
Show SMILES Cc1cc(N)nc(COC[C@@H]2C[C@@H](CN2)OCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C19H27N5O2/c1-12-3-15(23-18(20)5-12)10-25-9-14-7-17(8-22-14)26-11-16-4-13(2)6-19(21)24-16/h3-6,14,17,22H,7-11H2,1-2H3,(H2,20,23)(H2,21,24)/t14-,17-/m0/s1
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31n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expre...


US Patent US9732037 (2017)


BindingDB Entry DOI: 10.7270/Q26W9D6H
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM344409
PNG
(US9783500, Compound 5)
Show SMILES Nc1ccc2ccc(COc3cccnc3)cc2n1
Show InChI InChI=1S/C15H13N3O/c16-15-6-5-12-4-3-11(8-14(12)18-15)10-19-13-2-1-7-17-9-13/h1-9H,10H2,(H2,16,18)
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31n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the ...


US Patent US9783500 (2017)


BindingDB Entry DOI: 10.7270/Q2930WBP
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50266589
PNG
(CHEMBL4079543)
Show SMILES CNCc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N
Show InChI InChI=1S/C20H20N4O/c1-13-5-20(22)24-19-9-14(3-4-18(13)19)12-25-17-7-15(10-21)6-16(8-17)11-23-2/h3-9,23H,11-12H2,1-2H3,(H2,22,24)
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31n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length nNOS expressed in Escherichia coli BL21(DE3) assessed as reduction in nitric oxide production using L-arg...


J Med Chem 60: 3958-3978 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00259
BindingDB Entry DOI: 10.7270/Q2RV0R5D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50511751
PNG
(CHEMBL4465991)
Show SMILES Cc1cc(N)nc2cc(ccc12)-c1ccc(OCc2cscn2)c(CN)c1
Show InChI InChI=1S/C21H20N4OS/c1-13-6-21(23)25-19-8-15(2-4-18(13)19)14-3-5-20(16(7-14)9-22)26-10-17-11-27-12-24-17/h2-8,11-12H,9-10,22H2,1H3,(H2,23,25)
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31n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of human nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured fo...


J Med Chem 63: 4528-4554 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01573
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50266589
PNG
(CHEMBL4079543)
Show SMILES CNCc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N
Show InChI InChI=1S/C20H20N4O/c1-13-5-20(22)24-19-9-14(3-4-18(13)19)12-25-17-7-15(10-21)6-16(8-17)11-23-2/h3-9,23H,11-12H2,1-2H3,(H2,22,24)
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31n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of human nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured fo...


J Med Chem 63: 4528-4554 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01573
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM344416
PNG
(US9783500, Compound 11)
Show SMILES CN(C)c1cccc(OCc2ccc3ccc(N)nc3c2)c1
Show InChI InChI=1S/C18H19N3O/c1-21(2)15-4-3-5-16(11-15)22-12-13-6-7-14-8-9-18(19)20-17(14)10-13/h3-11H,12H2,1-2H3,(H2,19,20)
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US Patent
31n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the ...


US Patent US9783500 (2017)


BindingDB Entry DOI: 10.7270/Q2930WBP
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50441011
PNG
(CHEMBL2430144 | US9732037, Compound 15)
Show SMILES Cc1cc(N)nc(COC[C@@H](CN)OCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H25N5O2/c1-11-3-13(21-16(19)5-11)8-23-10-15(7-18)24-9-14-4-12(2)6-17(20)22-14/h3-6,15H,7-10,18H2,1-2H3,(H2,19,21)(H2,20,22)/t15-/m1/s1
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32n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expre...


US Patent US9732037 (2017)


BindingDB Entry DOI: 10.7270/Q26W9D6H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50258688
PNG
(CHEMBL4062164)
Show SMILES Nc1ccc2ccc(CNCCc3ccc(cc3)C#N)cc2n1
Show InChI InChI=1S/C19H18N4/c20-12-15-3-1-14(2-4-15)9-10-22-13-16-5-6-17-7-8-19(21)23-18(17)11-16/h1-8,11,22H,9-10,13H2,(H2,21,23)
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32n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human nNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay


J Med Chem 60: 7146-7165 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00835
BindingDB Entry DOI: 10.7270/Q2639S64
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM344408
PNG
(US9783500, Compound 10 | US9783500, Compound 4)
Show SMILES CN(C)Cc1cccc(OCc2ccc3ccc(N)nc3c2)c1
Show InChI InChI=1S/C19H21N3O/c1-22(2)12-14-4-3-5-17(10-14)23-13-15-6-7-16-8-9-19(20)21-18(16)11-15/h3-11H,12-13H2,1-2H3,(H2,20,21)
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33n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the ...


US Patent US9783500 (2017)


BindingDB Entry DOI: 10.7270/Q2930WBP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50266608
PNG
(CHEMBL4086610)
Show SMILES CNCc1cccc(OCc2ccc3c(C)cc(N)nc3c2)c1
Show InChI InChI=1S/C19H21N3O/c1-13-8-19(20)22-18-10-15(6-7-17(13)18)12-23-16-5-3-4-14(9-16)11-21-2/h3-10,21H,11-12H2,1-2H3,(H2,20,22)
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33n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length nNOS expressed in Escherichia coli BL21(DE3) assessed as reduction in nitric oxide production using L-arg...


J Med Chem 60: 3958-3978 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00259
BindingDB Entry DOI: 10.7270/Q2RV0R5D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50446251
PNG
(CHEMBL3109187 | US9732037, Compound 7)
Show SMILES Cc1cc(N)nc(COC[C@H]2C[C@H](CN2)OCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C19H27N5O2/c1-12-3-15(23-18(20)5-12)10-25-9-14-7-17(8-22-14)26-11-16-4-13(2)6-19(21)24-16/h3-6,14,17,22H,7-11H2,1-2H3,(H2,20,23)(H2,21,24)/t14-,17-/m1/s1
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34n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expre...


US Patent US9732037 (2017)


BindingDB Entry DOI: 10.7270/Q26W9D6H
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM344413
PNG
(US9783500, Compound 8)
Show SMILES CNCCc1cccc(OCc2ccc3ccc(N)nc3c2)c1
Show InChI InChI=1S/C19H21N3O/c1-21-10-9-14-3-2-4-17(11-14)23-13-15-5-6-16-7-8-19(20)22-18(16)12-15/h2-8,11-12,21H,9-10,13H2,1H3,(H2,20,22)
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36n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the ...


US Patent US9783500 (2017)


BindingDB Entry DOI: 10.7270/Q2930WBP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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