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Compile Data Set for Download or QSAR

Found 759 hits Enz. Inhib. hit(s) with Target = 'Nitric-oxide synthase, brain'   
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))
BDBM21971
PNG
(3-[(4S,6S)-4,8-diamino-6-hydroxyoctyl]-1-nitroguan...)
Show SMILES NCC[C@H](O)C[C@@H](N)CCCN=C(N)N[N+]([O-])=O
Show InChI InChI=1S/C9H22N6O3/c10-4-3-8(16)6-7(11)2-1-5-13-9(12)14-15(17)18/h7-8,16H,1-6,10-11H2,(H3,12,13,14)/t7-,8-/m0/s1
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UniChem

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Article
PubMed
290 -37.9 2.40E+3n/an/an/an/a7.430



Northwestern University



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


Bioorg Med Chem 15: 6096-108 (2007)


Article DOI: 10.1016/j.bmc.2007.06.038
BindingDB Entry DOI: 10.7270/Q2RB72W1
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM21970
PNG
(3-[(4S,6R)-4,9-diamino-6-hydroxynonyl]-1-nitroguan...)
Show SMILES NCCC[C@@H](O)C[C@@H](N)CCCN=C(N)N[N+]([O-])=O
Show InChI InChI=1S/C10H24N6O3/c11-5-1-4-9(17)7-8(12)3-2-6-14-10(13)15-16(18)19/h8-9,17H,1-7,11-12H2,(H3,13,14,15)/t8-,9+/m0/s1
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UniChem

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Article
PubMed
830 -35.3 6.80E+3n/an/an/an/a7.430



Northwestern University



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


Bioorg Med Chem 15: 6096-108 (2007)


Article DOI: 10.1016/j.bmc.2007.06.038
BindingDB Entry DOI: 10.7270/Q2RB72W1
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM21972
PNG
(3-[(4S,6R)-4,8-diamino-6-hydroxyoctyl]-1-nitroguan...)
Show SMILES NCC[C@@H](O)C[C@@H](N)CCCN=C(N)N[N+]([O-])=O
Show InChI InChI=1S/C9H22N6O3/c10-4-3-8(16)6-7(11)2-1-5-13-9(12)14-15(17)18/h7-8,16H,1-6,10-11H2,(H3,12,13,14)/t7-,8+/m0/s1
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UniChem

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Article
PubMed
1.10E+3 -34.6 9.40E+3n/an/an/an/a7.430



Northwestern University



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


Bioorg Med Chem 15: 6096-108 (2007)


Article DOI: 10.1016/j.bmc.2007.06.038
BindingDB Entry DOI: 10.7270/Q2RB72W1
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM21969
PNG
(3-[(4S,6S)-4,9-diamino-6-hydroxynonyl]-1-nitroguan...)
Show SMILES NCCC[C@H](O)C[C@@H](N)CCCN=C(N)N[N+]([O-])=O
Show InChI InChI=1S/C10H24N6O3/c11-5-1-4-9(17)7-8(12)3-2-6-14-10(13)15-16(18)19/h8-9,17H,1-7,11-12H2,(H3,13,14,15)/t8-,9-/m0/s1
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Article
PubMed
2.80E+3 -32.2 2.35E+4n/an/an/an/a7.430



Northwestern University



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


Bioorg Med Chem 15: 6096-108 (2007)


Article DOI: 10.1016/j.bmc.2007.06.038
BindingDB Entry DOI: 10.7270/Q2RB72W1
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM21968
PNG
(3-[(4S,6S)-4-amino-6,8-dihydroxyoctyl]-1-nitroguan...)
Show SMILES N[C@@H](CCCN=C(N)N[N+]([O-])=O)C[C@H](O)CCO
Show InChI InChI=1S/C9H21N5O4/c10-7(6-8(16)3-5-15)2-1-4-12-9(11)13-14(17)18/h7-8,15-16H,1-6,10H2,(H3,11,12,13)/t7-,8+/m0/s1
PDB
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UniChem

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Article
PubMed
n/an/a 1.68E+5n/an/an/an/a7.430



Northwestern University



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


Bioorg Med Chem 15: 6096-108 (2007)


Article DOI: 10.1016/j.bmc.2007.06.038
BindingDB Entry DOI: 10.7270/Q2RB72W1
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM21967
PNG
(3-[(4S,6R)-4-amino-6,8-dihydroxyoctyl]-1-nitroguan...)
Show SMILES N[C@@H](CCCN=C(N)N[N+]([O-])=O)C[C@@H](O)CCO
Show InChI InChI=1S/C9H21N5O4/c10-7(6-8(16)3-5-15)2-1-4-12-9(11)13-14(17)18/h7-8,15-16H,1-6,10H2,(H3,11,12,13)/t7-,8-/m0/s1
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UniChem

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Article
PubMed
n/an/a 1.06E+5n/an/an/an/a7.430



Northwestern University



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


Bioorg Med Chem 15: 6096-108 (2007)


Article DOI: 10.1016/j.bmc.2007.06.038
BindingDB Entry DOI: 10.7270/Q2RB72W1
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM21965
PNG
(3-[(4S,6S)-4-amino-6,9-dihydroxynonyl]-1-nitroguan...)
Show SMILES N[C@@H](CCCN=C(N)N[N+]([O-])=O)C[C@@H](O)CCCO
Show InChI InChI=1S/C10H23N5O4/c11-8(7-9(17)4-2-6-16)3-1-5-13-10(12)14-15(18)19/h8-9,16-17H,1-7,11H2,(H3,12,13,14)/t8-,9-/m0/s1
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Article
PubMed
n/an/a 2.55E+5n/an/an/an/a7.430



Northwestern University



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


Bioorg Med Chem 15: 6096-108 (2007)


Article DOI: 10.1016/j.bmc.2007.06.038
BindingDB Entry DOI: 10.7270/Q2RB72W1
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM21966
PNG
(3-[(4S,6R)-4-amino-6,9-dihydroxynonyl]-1-nitroguan...)
Show SMILES N[C@@H](CCCN=C(N)N[N+]([O-])=O)C[C@H](O)CCCO
Show InChI InChI=1S/C10H23N5O4/c11-8(7-9(17)4-2-6-16)3-1-5-13-10(12)14-15(18)19/h8-9,16-17H,1-7,11H2,(H3,12,13,14)/t8-,9+/m0/s1
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Article
PubMed
n/an/a 4.90E+5n/an/an/an/a7.430



Northwestern University



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


Bioorg Med Chem 15: 6096-108 (2007)


Article DOI: 10.1016/j.bmc.2007.06.038
BindingDB Entry DOI: 10.7270/Q2RB72W1
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM29234
PNG
(CHEMBL481815 | US9090589, 6 | aminopyridine-pyrrol...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)cc2)c1
Show InChI InChI=1S/C20H28ClN5/c1-14-8-18(26-20(22)9-14)10-16-12-24-13-19(16)25-7-6-23-11-15-2-4-17(21)5-3-15/h2-5,8-9,16,19,23-25H,6-7,10-13H2,1H3,(H2,22,26)/t16-,19+/m0/s1
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MMDB
PDB
Article
PubMed
85 -41.0n/an/an/an/an/a7.530



University of California at Irvine



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 52: 2060-6 (2009)


Article DOI: 10.1021/jm900007a
BindingDB Entry DOI: 10.7270/Q2HX1B1J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM21961
PNG
((2S,4R)-4-[(2S)-2-amino-5-(1-nitrocarbamimidamido)...)
Show SMILES N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)N[C@H]1CN[C@@H](C1)C(N)=O
Show InChI InChI=1S/C11H22N8O4/c12-7(2-1-3-15-11(14)18-19(22)23)10(21)17-6-4-8(9(13)20)16-5-6/h6-8,16H,1-5,12H2,(H2,13,20)(H,17,21)(H3,14,15,18)/t6-,7+,8+/m1/s1
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Article
PubMed
100 -40.6n/an/an/an/an/a7.530



University of California at Irvine



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 52: 2060-6 (2009)


Article DOI: 10.1021/jm900007a
BindingDB Entry DOI: 10.7270/Q2HX1B1J
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM21961
PNG
((2S,4R)-4-[(2S)-2-amino-5-(1-nitrocarbamimidamido)...)
Show SMILES N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)N[C@H]1CN[C@@H](C1)C(N)=O
Show InChI InChI=1S/C11H22N8O4/c12-7(2-1-3-15-11(14)18-19(22)23)10(21)17-6-4-8(9(13)20)16-5-6/h6-8,16H,1-5,12H2,(H2,13,20)(H,17,21)(H3,14,15,18)/t6-,7+,8+/m1/s1
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Article
PubMed
100 -40.6n/an/an/an/an/a7.530



University of California at Irvine



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


Nat Struct Mol Biol 11: 54-9 (2004)


Article DOI: 10.1038/nsmb704
BindingDB Entry DOI: 10.7270/Q27942ZS
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM21962
PNG
(3-[(4S)-4-amino-5-[(2-aminoethyl)(hydroxy)amino]pe...)
Show SMILES NCCN(O)C[C@@H](N)CCCN=C(N)N[N+]([O-])=O
Show InChI InChI=1S/C8H21N7O3/c9-3-5-14(16)6-7(10)2-1-4-12-8(11)13-15(17)18/h7,16H,1-6,9-10H2,(H3,11,12,13)/t7-/m0/s1
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Article
PubMed
120 -40.2n/an/an/an/an/a7.530



Northwestern University



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 50: 2089-99 (2007)


Article DOI: 10.1021/jm061305c
BindingDB Entry DOI: 10.7270/Q2W0947W
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM21960
PNG
(3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...)
Show SMILES NCCNC[C@@H](N)CCCN=C(N)N[N+]([O-])=O
Show InChI InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
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Article
PubMed
150 -39.6n/an/an/an/an/a7.530



University of California at Irvine



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 52: 2060-6 (2009)


Article DOI: 10.1021/jm900007a
BindingDB Entry DOI: 10.7270/Q2HX1B1J
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM21960
PNG
(3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...)
Show SMILES NCCNC[C@@H](N)CCCN=C(N)N[N+]([O-])=O
Show InChI InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
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Article
PubMed
150 -39.6n/an/an/an/an/a7.530



University of California at Irvine



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


Nat Struct Mol Biol 11: 54-9 (2004)


Article DOI: 10.1038/nsmb704
BindingDB Entry DOI: 10.7270/Q27942ZS
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM21960
PNG
(3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...)
Show SMILES NCCNC[C@@H](N)CCCN=C(N)N[N+]([O-])=O
Show InChI InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
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Article
PubMed
170 -39.3n/an/an/an/an/a7.530



Northwestern University



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 50: 2089-99 (2007)


Article DOI: 10.1021/jm061305c
BindingDB Entry DOI: 10.7270/Q2W0947W
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM29235
PNG
(aminopyridine-pyrrolidine, 7)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc2cccc(Cl)c2)c1
Show InChI InChI=1S/C20H28ClN5/c1-14-7-18(26-20(22)8-14)10-16-12-24-13-19(16)25-6-5-23-11-15-3-2-4-17(21)9-15/h2-4,7-9,16,19,23-25H,5-6,10-13H2,1H3,(H2,22,26)/t16-,19-/m0/s1
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Article
PubMed
250 -38.3n/an/an/an/an/a7.530



University of California at Irvine



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 52: 2060-6 (2009)


Article DOI: 10.1021/jm900007a
BindingDB Entry DOI: 10.7270/Q2HX1B1J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM22030
PNG
((2S)-2-amino-N-[(1S)-3-amino-1-(aminocarbonyl)prop...)
Show SMILES NCC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N[N+]([O-])=O)C(N)=O
Show InChI InChI=1S/C10H22N8O4/c11-4-3-7(8(13)19)16-9(20)6(12)2-1-5-15-10(14)17-18(21)22/h6-7H,1-5,11-12H2,(H2,13,19)(H,16,20)(H3,14,15,17)/t6-,7-/m0/s1
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Article
PubMed
300 -37.9n/an/an/an/an/a7.530



University of California at Irvine



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


Nat Struct Mol Biol 11: 54-9 (2004)


Article DOI: 10.1038/nsmb704
BindingDB Entry DOI: 10.7270/Q27942ZS
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM22030
PNG
((2S)-2-amino-N-[(1S)-3-amino-1-(aminocarbonyl)prop...)
Show SMILES NCC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N[N+]([O-])=O)C(N)=O
Show InChI InChI=1S/C10H22N8O4/c11-4-3-7(8(13)19)16-9(20)6(12)2-1-5-15-10(14)17-18(21)22/h6-7H,1-5,11-12H2,(H2,13,19)(H,16,20)(H3,14,15,17)/t6-,7-/m0/s1
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MMDB
Article
PubMed
300 -37.9n/an/an/an/an/a7.530



University of California at Irvine



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 52: 2060-6 (2009)


Article DOI: 10.1021/jm900007a
BindingDB Entry DOI: 10.7270/Q2HX1B1J
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM21964
PNG
((2S,4R)-4-[(2S)-2-amino-N-hydroxy-5-(1-nitrocarbam...)
Show SMILES N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)N(O)[C@H]1CN[C@@H](C1)C(N)=O
Show InChI InChI=1S/C11H22N8O5/c12-7(2-1-3-15-11(14)17-19(23)24)10(21)18(22)6-4-8(9(13)20)16-5-6/h6-8,16,22H,1-5,12H2,(H2,13,20)(H3,14,15,17)/t6-,7+,8+/m1/s1
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MMDB
Article
PubMed
310 -37.8n/an/an/an/an/a7.530



Northwestern University



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 50: 2089-99 (2007)


Article DOI: 10.1021/jm061305c
BindingDB Entry DOI: 10.7270/Q2W0947W
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM21961
PNG
((2S,4R)-4-[(2S)-2-amino-5-(1-nitrocarbamimidamido)...)
Show SMILES N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)N[C@H]1CN[C@@H](C1)C(N)=O
Show InChI InChI=1S/C11H22N8O4/c12-7(2-1-3-15-11(14)18-19(22)23)10(21)17-6-4-8(9(13)20)16-5-6/h6-8,16H,1-5,12H2,(H2,13,20)(H,17,21)(H3,14,15,18)/t6-,7+,8+/m1/s1
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330 -37.6n/an/an/an/an/a7.530



Northwestern University



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 50: 2089-99 (2007)


Article DOI: 10.1021/jm061305c
BindingDB Entry DOI: 10.7270/Q2W0947W
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM29233
PNG
(CHEMBL508014 | aminopyridine-pyrrolidine, 5)
Show SMILES NCCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1
Show InChI InChI=1S/C12H21N5/c13-4-5-16-11-8-15-7-9(11)6-10-2-1-3-12(14)17-10/h1-3,9,11,15-16H,4-8,13H2,(H2,14,17)/t9-,11+/m0/s1
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388 -37.2n/an/an/an/an/a7.530



University of California at Irvine



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 52: 2060-6 (2009)


Article DOI: 10.1021/jm900007a
BindingDB Entry DOI: 10.7270/Q2HX1B1J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM21963
PNG
(3-[(4S)-4-amino-5-[1-(2-aminoethyl)hydrazin-1-yl]p...)
Show SMILES NCCN(N)C[C@@H](N)CCCN=C(N)N[N+]([O-])=O
Show InChI InChI=1S/C8H22N8O2/c9-3-5-15(12)6-7(10)2-1-4-13-8(11)14-16(17)18/h7H,1-6,9-10,12H2,(H3,11,13,14)/t7-/m0/s1
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560 -36.3n/an/an/an/an/a7.530



Northwestern University



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 50: 2089-99 (2007)


Article DOI: 10.1021/jm061305c
BindingDB Entry DOI: 10.7270/Q2W0947W
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM21958
PNG
((2S)-2-amino-5-[(E)-[amino(nitroamino)methylidene]...)
Show SMILES N[C@@H](CCCN=C(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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610 -36.1n/an/an/an/an/a7.530



Northwestern University



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 50: 2089-99 (2007)


Article DOI: 10.1021/jm061305c
BindingDB Entry DOI: 10.7270/Q2W0947W
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM29232
PNG
(3-({(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrroli...)
Show SMILES Nc1cccc(C[C@H]2CNC[C@H]2NCCCO)n1
Show InChI InChI=1S/C13H22N4O/c14-13-4-1-3-11(17-13)7-10-8-15-9-12(10)16-5-2-6-18/h1,3-4,10,12,15-16,18H,2,5-9H2,(H2,14,17)/t10-,12+/m0/s1
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9.40E+3 -29.2n/an/an/an/an/a7.530



University of California at Irvine



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 52: 2060-6 (2009)


Article DOI: 10.1021/jm900007a
BindingDB Entry DOI: 10.7270/Q2HX1B1J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM202644
PNG
(US9242957, 8)
Show SMILES N=C(Nc1ccc(CNCCc2cccc(NC(=N)c3cccs3)c2)cc1)c1cccs1
Show InChI InChI=1S/C25H25N5S2/c26-24(22-6-2-14-31-22)29-20-10-8-19(9-11-20)17-28-13-12-18-4-1-5-21(16-18)30-25(27)23-7-3-15-32-23/h1-11,14-16,28H,12-13,17H2,(H2,26,29)(H2,27,30)
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5n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
The compounds were evaluated for in vitro inhibition against three NOS isozymes: rat nNOS, bovine eNOS and marine iNOS using known literature methods...


US Patent US9242957 (2016)


BindingDB Entry DOI: 10.7270/Q24B3047
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
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
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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5n/an/an/an/an/an/an/an/a



Vibrant Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat nNOS


J Med Chem 58: 1064-6 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00057
BindingDB Entry DOI: 10.7270/Q2348N2Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50448825
PNG
(CHEMBL3128245)
Show SMILES NC(=Nc1cccc(CCNCc2cccc(c2)N=C(N)c2cccs2)c1)c1cccs1
Show InChI InChI=1S/C25H25N5S2/c26-24(22-9-3-13-31-22)29-20-7-1-5-18(15-20)11-12-28-17-19-6-2-8-21(16-19)30-25(27)23-10-4-14-32-23/h1-10,13-16,28H,11-12,17H2,(H2,26,29)(H2,27,30)
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5n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat nNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60...


J Med Chem 57: 686-700 (2014)


Article DOI: 10.1021/jm401252e
BindingDB Entry DOI: 10.7270/Q2SF2XNP
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM202643
PNG
(US9242957, 7)
Show SMILES N=C(Nc1cccc(CCNCc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
Show InChI InChI=1S/C25H25N5S2/c26-24(22-9-3-13-31-22)29-20-7-1-5-18(15-20)11-12-28-17-19-6-2-8-21(16-19)30-25(27)23-10-4-14-32-23/h1-10,13-16,28H,11-12,17H2,(H2,26,29)(H2,27,30)
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5n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
The compounds were evaluated for in vitro inhibition against three NOS isozymes: rat nNOS, bovine eNOS and marine iNOS using known literature methods...


US Patent US9242957 (2016)


BindingDB Entry DOI: 10.7270/Q24B3047
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50448835
PNG
(CHEMBL3128246)
Show SMILES NC(=Nc1ccc(CCNCc2cccc(c2)N=C(N)c2cccs2)cc1)c1cccs1
Show InChI InChI=1S/C25H25N5S2/c26-24(22-6-2-14-31-22)29-20-10-8-18(9-11-20)12-13-28-17-19-4-1-5-21(16-19)30-25(27)23-7-3-15-32-23/h1-11,14-16,28H,12-13,17H2,(H2,26,29)(H2,27,30)
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5n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat nNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60...


J Med Chem 57: 686-700 (2014)


Article DOI: 10.1021/jm401252e
BindingDB Entry DOI: 10.7270/Q2SF2XNP
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
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



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition against neuronal Nitric Oxide Synthase(nNOS)


Bioorg Med Chem Lett 10: 2771-4 (2000)


Article DOI: 10.1016/s0960-894x(00)00573-4
BindingDB Entry DOI: 10.7270/Q23B60NS
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50278675
PNG
((+/-)-cis-6-((4-(2-(3-Fluorophenethylamino)-ethoxy...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCCc2cccc(F)c2)c1
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+/m0/s1
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7n/an/an/an/an/an/an/an/a



Vibrant Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat nNOS


J Med Chem 58: 1064-6 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00057
BindingDB Entry DOI: 10.7270/Q2348N2Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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


(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
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 recombinant rat nNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 6...


Bioorg Med Chem 21: 5323-31 (2013)


Article DOI: 10.1016/j.bmc.2013.06.014
BindingDB Entry DOI: 10.7270/Q2PZ5B7N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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 recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay


J Med Chem 57: 1513-30 (2014)


Article DOI: 10.1021/jm401838x
BindingDB Entry DOI: 10.7270/Q2MP54SZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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

US Patent


Assay Description
To test for enzyme inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37 C. in HEPES b...


US Patent US9212144 (2015)


BindingDB Entry DOI: 10.7270/Q2K0732P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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



University of California

Curated by ChEMBL


Assay Description
Inhibition of rat nNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide by hemoglobin capture assay


Bioorg Med Chem 21: 1333-43 (2013)


Article DOI: 10.1016/j.bmc.2012.12.019
BindingDB Entry DOI: 10.7270/Q20G3MG9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
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



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition against neuronal Nitric Oxide Synthase(nNOS)


Bioorg Med Chem Lett 10: 2771-4 (2000)


Article DOI: 10.1016/s0960-894x(00)00573-4
BindingDB Entry DOI: 10.7270/Q23B60NS
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50446250
PNG
(CHEMBL3109188)
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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9.70n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of rat recombinant nNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as formation of NO-hemoglobin complex mea...


Citation and Details

Article DOI: 10.1021/ml400381s
BindingDB Entry DOI: 10.7270/Q2GT5PMG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM196648
PNG
(US9212144, 3 | US9242957, 65)
Show SMILES Fc1cccc(CCNCc2cccc(NC(=N)c3cccs3)c2)c1
Show InChI InChI=1S/C20H20FN3S/c21-17-6-1-4-15(12-17)9-10-23-14-16-5-2-7-18(13-16)24-20(22)19-8-3-11-25-19/h1-8,11-13,23H,9-10,14H2,(H2,22,24)
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11n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
The compounds were evaluated for in vitro inhibition against three NOS isozymes: rat nNOS, bovine eNOS and marine iNOS using known literature methods...


US Patent US9242957 (2016)


BindingDB Entry DOI: 10.7270/Q24B3047
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM196648
PNG
(US9212144, 3 | US9242957, 65)
Show SMILES Fc1cccc(CCNCc2cccc(NC(=N)c3cccs3)c2)c1
Show InChI InChI=1S/C20H20FN3S/c21-17-6-1-4-15(12-17)9-10-23-14-16-5-2-7-18(13-16)24-20(22)19-8-3-11-25-19/h1-8,11-13,23H,9-10,14H2,(H2,22,24)
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11n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
To test for enzyme inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37 C. in HEPES b...


US Patent US9212144 (2015)


BindingDB Entry DOI: 10.7270/Q2K0732P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50448833
PNG
(CHEMBL3125048)
Show SMILES NC(=Nc1cccc(CNCCc2cccc(F)c2)c1)c1cccs1
Show InChI InChI=1S/C20H20FN3S/c21-17-6-1-4-15(12-17)9-10-23-14-16-5-2-7-18(13-16)24-20(22)19-8-3-11-25-19/h1-8,11-13,23H,9-10,14H2,(H2,22,24)
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11n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay


J Med Chem 57: 1513-30 (2014)


Article DOI: 10.1021/jm401838x
BindingDB Entry DOI: 10.7270/Q2MP54SZ
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50448833
PNG
(CHEMBL3125048)
Show SMILES NC(=Nc1cccc(CNCCc2cccc(F)c2)c1)c1cccs1
Show InChI InChI=1S/C20H20FN3S/c21-17-6-1-4-15(12-17)9-10-23-14-16-5-2-7-18(13-16)24-20(22)19-8-3-11-25-19/h1-8,11-13,23H,9-10,14H2,(H2,22,24)
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11n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat nNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60...


J Med Chem 57: 686-700 (2014)


Article DOI: 10.1021/jm401252e
BindingDB Entry DOI: 10.7270/Q2SF2XNP
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50023383
PNG
(CHEMBL3325611)
Show SMILES N=C(Nc1cccc(COC[C@@H]2C[C@H](CN2)OCc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
Show InChI InChI=1S/C29H31N5O2S2/c30-28(26-9-3-11-37-26)33-22-7-1-5-20(13-22)17-35-19-24-15-25(16-32-24)36-18-21-6-2-8-23(14-21)34-29(31)27-10-4-12-38-27/h1-14,24-25,32H,15-19H2,(H2,30,33)(H2,31,34)/t24-,25+/m0/s1
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13n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat nNOS using L-arginine substrate


Bioorg Med Chem Lett 24: 4504-10 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.079
BindingDB Entry DOI: 10.7270/Q2542Q57
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM202651
PNG
(US9242957, QJ-II-194)
Show SMILES N=C(Nc1cccc(COC[C@H]2NCC[C@@H]2OCc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
Show InChI InChI=1S/C29H31N5O2S2/c30-28(26-9-3-13-37-26)33-22-7-1-5-20(15-22)17-35-19-24-25(11-12-32-24)36-18-21-6-2-8-23(16-21)34-29(31)27-10-4-14-38-27/h1-10,13-16,24-25,32H,11-12,17-19H2,(H2,30,33)(H2,31,34)/t24-,25+/m1/s1
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13.2n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
The compounds were evaluated for in vitro inhibition against three NOS isozymes: rat nNOS, bovine eNOS and marine iNOS using known literature methods...


US Patent US9242957 (2016)


BindingDB Entry DOI: 10.7270/Q24B3047
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
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
To test for enzyme inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37 C. in HEPES b...


US Patent US9212144 (2015)


BindingDB Entry DOI: 10.7270/Q2K0732P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
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
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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14n/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 hemoglobin capture assay


J Med Chem 52: 779-97 (2009)


Article DOI: 10.1021/jm801220a
BindingDB Entry DOI: 10.7270/Q27D2V01
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
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
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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14n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


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


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
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

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay


J Med Chem 57: 1513-30 (2014)


Article DOI: 10.1021/jm401838x
BindingDB Entry DOI: 10.7270/Q2MP54SZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50023384
PNG
(CHEMBL3325610 | US9242957, QJ-II-203)
Show SMILES NC[C@@H](COCc1cccc(NC(=N)c2cccs2)c1)OCc1cccc(NC(=N)c2cccs2)c1
Show InChI InChI=1S/C27H29N5O2S2/c28-15-23(34-17-20-6-2-8-22(14-20)32-27(30)25-10-4-12-36-25)18-33-16-19-5-1-7-21(13-19)31-26(29)24-9-3-11-35-24/h1-14,23H,15-18,28H2,(H2,29,31)(H2,30,32)/t23-/m0/s1
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14.7n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
The compounds were evaluated for in vitro inhibition against three NOS isozymes: rat nNOS, bovine eNOS and marine iNOS using known literature methods...


US Patent US9242957 (2016)


BindingDB Entry DOI: 10.7270/Q24B3047
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50023384
PNG
(CHEMBL3325610 | US9242957, QJ-II-203)
Show SMILES NC[C@@H](COCc1cccc(NC(=N)c2cccs2)c1)OCc1cccc(NC(=N)c2cccs2)c1
Show InChI InChI=1S/C27H29N5O2S2/c28-15-23(34-17-20-6-2-8-22(14-20)32-27(30)25-10-4-12-36-25)18-33-16-19-5-1-7-21(13-19)31-26(29)24-9-3-11-35-24/h1-14,23H,15-18,28H2,(H2,29,31)(H2,30,32)/t23-/m0/s1
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15n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat nNOS using L-arginine substrate


Bioorg Med Chem Lett 24: 4504-10 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.079
BindingDB Entry DOI: 10.7270/Q2542Q57
More data for this
Ligand-Target Pair
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