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Found 2085 hits Enz. Inhib. hit(s) with Target = 'Nitric oxide synthase, inducible'   
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, inducible


(Homo sapiens (human))
BDBM36401
PNG
((2S)-2-Methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepi...)
Show SMILES C[C@H]1CN=C(N)c2sccc2O1
Show InChI InChI=1S/C8H10N2OS/c1-5-4-10-8(9)7-6(11-5)2-3-12-7/h2-3,5H,4H2,1H3,(H2,9,10)/t5-/m0/s1
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n/an/a 40n/an/an/an/a7.037



The Scripps Research Institute



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 Chem Biol 4: 700-7 (2008)


Article DOI: 10.1038/nchembio.115
BindingDB Entry DOI: 10.7270/Q2SB443Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50091817
PNG
(4-Methyl-6-propyl-pyridin-2-ylamine | 4-Methyl-6-p...)
Show SMILES CCCc1cc(C)cc(N)n1
Show InChI InChI=1S/C9H14N2/c1-3-4-8-5-7(2)6-9(10)11-8/h5-6H,3-4H2,1-2H3,(H2,10,11)
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n/an/a 15n/an/an/an/a7.037



The Scripps Research Institute



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 Chem Biol 4: 700-7 (2008)


Article DOI: 10.1038/nchembio.115
BindingDB Entry DOI: 10.7270/Q2SB443Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50091800
PNG
(2-amino-4-methylpyridine | 4-METHYLPYRIDIN-2-AMINE...)
Show SMILES Cc1ccnc(N)c1
Show InChI InChI=1S/C6H8N2/c1-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8)
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n/an/a 120n/an/an/an/a7.037



The Scripps Research Institute



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 Chem Biol 4: 700-7 (2008)


Article DOI: 10.1038/nchembio.115
BindingDB Entry DOI: 10.7270/Q2SB443Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM36398
PNG
(4-(4'-Amino-1'-ethyl-5'-fluorospiro[pi...)
Show SMILES CCN1c2cccc(F)c2C(N)=NC11CCN(CC1)C(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C22H22FN5O/c1-2-28-18-5-3-4-17(23)19(18)20(25)26-22(28)10-12-27(13-11-22)21(29)16-8-6-15(14-24)7-9-16/h3-9H,2,10-13H2,1H3,(H2,25,26)
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n/an/a 1.20E+3n/an/an/an/a7.037



The Scripps Research Institute



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 Chem Biol 4: 700-7 (2008)


Article DOI: 10.1038/nchembio.115
BindingDB Entry DOI: 10.7270/Q2SB443Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM36397
PNG
((4-Amino-5-fluorospiro[1H-quinazoline-2,4'-pip...)
Show SMILES NCc1ccc(cc1)C(=O)N1CCC2(CC1)Nc1cccc(F)c1C(N)=N2
Show InChI InChI=1S/C20H22FN5O/c21-15-2-1-3-16-17(15)18(23)25-20(24-16)8-10-26(11-9-20)19(27)14-6-4-13(12-22)5-7-14/h1-7,24H,8-12,22H2,(H2,23,25)
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n/an/a 130n/an/an/an/a7.037



The Scripps Research Institute



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 Chem Biol 4: 700-7 (2008)


Article DOI: 10.1038/nchembio.115
BindingDB Entry DOI: 10.7270/Q2SB443Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50124535
PNG
(1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[...)
Show SMILES NC1=NC2(CCN(CC2)C(=O)c2ccc(nc2)C#N)Nc2c(F)ccc(F)c12
Show InChI InChI=1S/C19H16F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25H,5-8H2,(H2,23,26)
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n/an/a 35n/an/an/an/a7.037



The Scripps Research Institute



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 Chem Biol 4: 700-7 (2008)


Article DOI: 10.1038/nchembio.115
BindingDB Entry DOI: 10.7270/Q2SB443Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM36396
PNG
(CD24894148 | N-[2-(4-Amino-5,8-difluoro-1,2-dihydr...)
Show SMILES NC1=NC(CCNC(=O)c2ccoc2)Nc2c(F)ccc(F)c12
Show InChI InChI=1S/C15H14F2N4O2/c16-9-1-2-10(17)13-12(9)14(18)21-11(20-13)3-5-19-15(22)8-4-6-23-7-8/h1-2,4,6-7,11,20H,3,5H2,(H2,18,21)(H,19,22)
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n/an/a 31n/an/an/an/a7.037



The Scripps Research Institute



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 Chem Biol 4: 700-7 (2008)


Article DOI: 10.1038/nchembio.115
BindingDB Entry DOI: 10.7270/Q2SB443Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM36395
PNG
(5-Fluoro-2-thiophen-2-yl-1,2-dihydroquinazolin-4-a...)
Show SMILES NC1=NC(Nc2cccc(F)c12)c1cccs1
Show InChI InChI=1S/C12H10FN3S/c13-7-3-1-4-8-10(7)11(14)16-12(15-8)9-5-2-6-17-9/h1-6,12,15H,(H2,14,16)
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n/an/a 10n/an/an/an/a7.037



The Scripps Research Institute



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 Chem Biol 4: 700-7 (2008)


Article DOI: 10.1038/nchembio.115
BindingDB Entry DOI: 10.7270/Q2SB443Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM36403
PNG
((3R)-3-(1,2,3,4-Tetrahydroisoquinolin-7-yloxymethy...)
Show SMILES NC1=N[C@H](COc2ccc3CCNCc3c2)COc2ccsc12
Show InChI InChI=1S/C17H19N3O2S/c18-17-16-15(4-6-23-16)22-10-13(20-17)9-21-14-2-1-11-3-5-19-8-12(11)7-14/h1-2,4,6-7,13,19H,3,5,8-10H2,(H2,18,20)/t13-/m1/s1
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n/an/a 400n/an/an/an/a7.037



The Scripps Research Institute



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 Chem Biol 4: 700-7 (2008)


Article DOI: 10.1038/nchembio.115
BindingDB Entry DOI: 10.7270/Q2SB443Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM36402
PNG
((3R)-3-Propyl-2,3-dihydrothieno[2,3-f][1,4]oxazepi...)
Show SMILES CCC[C@@H]1COc2ccsc2C(N)=N1
Show InChI InChI=1S/C10H14N2OS/c1-2-3-7-6-13-8-4-5-14-9(8)10(11)12-7/h4-5,7H,2-3,6H2,1H3,(H2,11,12)/t7-/m1/s1
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n/an/a 40n/an/an/an/a7.037



The Scripps Research Institute



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 Chem Biol 4: 700-7 (2008)


Article DOI: 10.1038/nchembio.115
BindingDB Entry DOI: 10.7270/Q2SB443Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM36399
PNG
(CID10221335 | N-[2-(6-Amino-4-methylpyridin-2-yl)e...)
Show SMILES Cc1cc(N)nc(CCNC(=O)c2ccc(cc2)C#N)c1
Show InChI InChI=1S/C16H16N4O/c1-11-8-14(20-15(18)9-11)6-7-19-16(21)13-4-2-12(10-17)3-5-13/h2-5,8-9H,6-7H2,1H3,(H2,18,20)(H,19,21)
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n/an/a 120n/an/an/an/a7.037



The Scripps Research Institute



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 Chem Biol 4: 700-7 (2008)


Article DOI: 10.1038/nchembio.115
BindingDB Entry DOI: 10.7270/Q2SB443Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50148167
PNG
(4-(4-(4-methoxypyridin-2-ylamino)piperidine-1-carb...)
Show SMILES COc1ccnc(NC2CCN(CC2)C(=O)c2ccc(cc2)C#N)c1
Show InChI InChI=1S/C19H20N4O2/c1-25-17-6-9-21-18(12-17)22-16-7-10-23(11-8-16)19(24)15-4-2-14(13-20)3-5-15/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,21,22)
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n/an/a 74n/an/an/an/a7.037



The Scripps Research Institute



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 Chem Biol 4: 700-7 (2008)


Article DOI: 10.1038/nchembio.115
BindingDB Entry DOI: 10.7270/Q2SB443Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50148164
PNG
(4-(4-Methoxy-pyridin-2-ylamino)-piperidine-1-carbo...)
Show SMILES CCOC(=O)N1CCC(CC1)Nc1cc(OC)ccn1
Show InChI InChI=1S/C14H21N3O3/c1-3-20-14(18)17-8-5-11(6-9-17)16-13-10-12(19-2)4-7-15-13/h4,7,10-11H,3,5-6,8-9H2,1-2H3,(H,15,16)
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n/an/a 90n/an/an/an/a7.037



The Scripps Research Institute



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 Chem Biol 4: 700-7 (2008)


Article DOI: 10.1038/nchembio.115
BindingDB Entry DOI: 10.7270/Q2SB443Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (human))
BDBM50148162
PNG
(4-(4-Methyl-pyridin-2-ylamino)-piperidine-1-carbox...)
Show SMILES CCOC(=O)N1CCC(CC1)Nc1cc(C)ccn1
Show InChI InChI=1S/C14H21N3O2/c1-3-19-14(18)17-8-5-12(6-9-17)16-13-10-11(2)4-7-15-13/h4,7,10,12H,3,5-6,8-9H2,1-2H3,(H,15,16)
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n/an/a 350n/an/an/an/a7.037



The Scripps Research Institute



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 Chem Biol 4: 700-7 (2008)


Article DOI: 10.1038/nchembio.115
BindingDB Entry DOI: 10.7270/Q2SB443Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM152698
PNG
((S)-2-Amino-5-formimidamidopentanoic acid (7))
Show SMILES N[C@@H](CCCNC=N)C(O)=O
Show InChI InChI=1S/C6H13N3O2/c7-4-9-3-1-2-5(8)6(10)11/h4-5H,1-3,8H2,(H2,7,9)(H,10,11)/t5-/m0/s1
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180n/a 400n/an/an/an/a7.4n/a



Northwestern University



Assay Description
The assay mixture contained L-arginine (10 μM), NADPH (100 μM), oxyhemoglobin (0.125 mg/mL), tetrahydrobiopterin (10 μM), and differen...


Biochemistry 54: 2530-8 (2015)


Article DOI: 10.1021/acs.biochem.5b00135
BindingDB Entry DOI: 10.7270/Q23B5XWQ
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
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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US Patent
1.60E+3n/an/an/an/an/an/a7.4n/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
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM152697
PNG
((S)-5-Acetimidamido-2-aminopentanoic acid (4, L-NI...)
Show SMILES CC(=N)NCCC[C@H](N)C(O)=O
Show InChI InChI=1S/C7H15N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12)/t6-/m0/s1
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3.65E+3n/a 8.10E+3n/an/an/an/a7.4n/a



Northwestern University



Assay Description
The assay mixture contained L-arginine (10 μM), NADPH (100 μM), oxyhemoglobin (0.125 mg/mL), tetrahydrobiopterin (10 μM), and differen...


Biochemistry 54: 2530-8 (2015)


Article DOI: 10.1021/acs.biochem.5b00135
BindingDB Entry DOI: 10.7270/Q23B5XWQ
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
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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US Patent
4.10E+3n/an/an/an/an/an/a7.4n/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
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50328814
PNG
((+/-)-6-((4-(2-(3-fluorophenethylamino)ethoxy)pyrr...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)c1
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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US Patent
5.80E+3n/an/an/an/an/an/a7.4n/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
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM152699
PNG
((S)-2-Amino-5-propionimidamidopentanoic acid (8) |...)
Show SMILES CCC(=N)NCCC[C@H](N)C(O)=O
Show InChI InChI=1S/C8H17N3O2/c1-2-7(10)11-5-3-4-6(9)8(12)13/h6H,2-5,9H2,1H3,(H2,10,11)(H,12,13)/t6-/m0/s1
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7.25E+3n/a 1.61E+4n/an/an/an/a7.4n/a



Northwestern University



Assay Description
The assay mixture contained L-arginine (10 μM), NADPH (100 μM), oxyhemoglobin (0.125 mg/mL), tetrahydrobiopterin (10 μM), and differen...


Biochemistry 54: 2530-8 (2015)


Article DOI: 10.1021/acs.biochem.5b00135
BindingDB Entry DOI: 10.7270/Q23B5XWQ
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM152700
PNG
((S)-2-Amino-5-butyrimidamidopentanoic acid (9) | h...)
Show SMILES CCCC(=N)NCCC[C@H](N)C(O)=O
Show InChI InChI=1S/C9H19N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h7H,2-6,10H2,1H3,(H2,11,12)(H,13,14)/t7-/m0/s1
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8.61E+3n/a 1.91E+4n/an/an/an/a7.4n/a



Northwestern University



Assay Description
The assay mixture contained L-arginine (10 μM), NADPH (100 μM), oxyhemoglobin (0.125 mg/mL), tetrahydrobiopterin (10 μM), and differen...


Biochemistry 54: 2530-8 (2015)


Article DOI: 10.1021/acs.biochem.5b00135
BindingDB Entry DOI: 10.7270/Q23B5XWQ
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50449048
PNG
(CHEMBL3126213 | US9212144, 5 (Ex. 8))
Show SMILES Nc1ccc2ccc(CNCCc3cccc(F)c3)cc2n1
Show InChI InChI=1S/C18H18FN3/c19-16-3-1-2-13(10-16)8-9-21-12-14-4-5-15-6-7-18(20)22-17(15)11-14/h1-7,10-11,21H,8-9,12H2,(H2,20,22)
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9.14E+3n/an/an/an/an/an/a7.4n/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
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50449037
PNG
(CHEMBL3126205 | US9212144, 16 (Ex. 18))
Show SMILES Nc1ccc2ccc(CCNCCc3ccc(Cl)cc3)cc2n1
Show InChI InChI=1S/C19H20ClN3/c20-17-6-2-14(3-7-17)9-11-22-12-10-15-1-4-16-5-8-19(21)23-18(16)13-15/h1-8,13,22H,9-12H2,(H2,21,23)
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1.92E+4n/an/an/an/an/an/a7.4n/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
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50449047
PNG
(CHEMBL3126214 | US9212144, 6 (Ex. 12))
Show SMILES Nc1ccc2ccc(CCNCc3cccc(F)c3)cc2n1
Show InChI InChI=1S/C18H18FN3/c19-16-3-1-2-14(10-16)12-21-9-8-13-4-5-15-6-7-18(20)22-17(15)11-13/h1-7,10-11,21H,8-9,12H2,(H2,20,22)
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2.45E+4n/an/an/an/an/an/a7.4n/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
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50449038
PNG
(CHEMBL3126204 | US9212144, 15 (Ex. 17))
Show SMILES Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
Show InChI InChI=1S/C19H20ClN3/c20-17-3-1-2-14(12-17)8-10-22-11-9-15-4-5-16-6-7-19(21)23-18(16)13-15/h1-7,12-13,22H,8-11H2,(H2,21,23)
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2.84E+4n/an/an/an/an/an/a7.4n/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
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM152702
PNG
((S)-2-Amino-5-(3-methylbutanimidamido)pentanoic ac...)
Show SMILES CC(C)CC(=N)NCCC[C@H](N)C(O)=O
Show InChI InChI=1S/C10H21N3O2/c1-7(2)6-9(12)13-5-3-4-8(11)10(14)15/h7-8H,3-6,11H2,1-2H3,(H2,12,13)(H,14,15)/t8-/m0/s1
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3.10E+4n/a 6.87E+4n/an/an/an/a7.4n/a



Northwestern University



Assay Description
The assay mixture contained L-arginine (10 μM), NADPH (100 μM), oxyhemoglobin (0.125 mg/mL), tetrahydrobiopterin (10 μM), and differen...


Biochemistry 54: 2530-8 (2015)


Article DOI: 10.1021/acs.biochem.5b00135
BindingDB Entry DOI: 10.7270/Q23B5XWQ
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50449045
PNG
(CHEMBL3126210 | US9212144, 8 (Ex. 21))
Show SMILES Nc1ccc2ccc(CCNCCCc3cccc(F)c3)cc2n1
Show InChI InChI=1S/C20H22FN3/c21-18-5-1-3-15(13-18)4-2-11-23-12-10-16-6-7-17-8-9-20(22)24-19(17)14-16/h1,3,5-9,13-14,23H,2,4,10-12H2,(H2,22,24)
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3.19E+4n/an/an/an/an/an/a7.4n/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
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50449044
PNG
(CHEMBL3126211 | US9212144, 9 (Ex. 9))
Show SMILES Nc1ccc2ccc(CNCCCc3cccc(F)c3)cc2n1
Show InChI InChI=1S/C19H20FN3/c20-17-5-1-3-14(11-17)4-2-10-22-13-15-6-7-16-8-9-19(21)23-18(16)12-15/h1,3,5-9,11-12,22H,2,4,10,13H2,(H2,21,23)
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3.23E+4n/an/an/an/an/an/a7.4n/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
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50366044
PNG
(CHEMBL1956741 | US8927730, 3d)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc2ccco2)c1
Show InChI InChI=1S/C18H26N4O2/c1-13-7-15(22-18(19)8-13)9-14-10-21-12-17(14)24-6-4-20-11-16-3-2-5-23-16/h2-3,5,7-8,14,17,20-21H,4,6,9-12H2,1H3,(H2,19,22)/t14-,17+/m0/s1
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3.60E+4 -26.4n/an/an/an/an/a7.437



Northwestern University

US Patent


Assay Description
The three NOS isoforms, rat nNOS, murine iNOS and bovine eNOS were recombinant enzymes overexpressed in E. coli and purified as reported in the liter...


US Patent US8927730 (2015)


BindingDB Entry DOI: 10.7270/Q2610Z1V
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50449046
PNG
(CHEMBL3126215 | US9212144, 7 (Ex. 13))
Show SMILES Nc1ccc2ccc(CCNCCc3cccc(F)c3)cc2n1
Show InChI InChI=1S/C19H20FN3/c20-17-3-1-2-14(12-17)8-10-22-11-9-15-4-5-16-6-7-19(21)23-18(16)13-15/h1-7,12-13,22H,8-11H2,(H2,21,23)
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4.40E+4n/an/an/an/an/an/a7.4n/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
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50366041
PNG
(CHEMBL1956738 | US8927730, 3a)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc2ccccc2F)c1
Show InChI InChI=1S/C20H27FN4O/c1-14-8-17(25-20(22)9-14)10-16-12-24-13-19(16)26-7-6-23-11-15-4-2-3-5-18(15)21/h2-5,8-9,16,19,23-24H,6-7,10-13H2,1H3,(H2,22,25)/t16-,19+/m0/s1
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4.40E+4 -25.9n/an/an/an/an/a7.437



Northwestern University

US Patent


Assay Description
The three NOS isoforms, rat nNOS, murine iNOS and bovine eNOS were recombinant enzymes overexpressed in E. coli and purified as reported in the liter...


US Patent US8927730 (2015)


BindingDB Entry DOI: 10.7270/Q2610Z1V
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50449039
PNG
(CHEMBL3126209 | US9212144, 14 (Ex. 16))
Show SMILES Nc1ccc2ccc(CCNCCc3ccc(F)cc3)cc2n1
Show InChI InChI=1S/C19H20FN3/c20-17-6-2-14(3-7-17)9-11-22-12-10-15-1-4-16-5-8-19(21)23-18(16)13-15/h1-8,13,22H,9-12H2,(H2,21,23)
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5.12E+4n/an/an/an/an/an/a7.4n/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
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50366043
PNG
(CHEMBL1956740 | US8927730, 3c)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc2ccccc2O)c1
Show InChI InChI=1S/C20H28N4O2/c1-14-8-17(24-20(21)9-14)10-16-12-23-13-19(16)26-7-6-22-11-15-4-2-3-5-18(15)25/h2-5,8-9,16,19,22-23,25H,6-7,10-13H2,1H3,(H2,21,24)/t16-,19+/m0/s1
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5.70E+4 -25.2n/an/an/an/an/a7.437



Northwestern University

US Patent


Assay Description
The three NOS isoforms, rat nNOS, murine iNOS and bovine eNOS were recombinant enzymes overexpressed in E. coli and purified as reported in the liter...


US Patent US8927730 (2015)


BindingDB Entry DOI: 10.7270/Q2610Z1V
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM152701
PNG
((S)-2-Amino-5-isobutyrimidamidopentanoic acid (10))
Show SMILES CC(C)C(=N)NCCC[C@H](N)C(O)=O
Show InChI InChI=1S/C9H19N3O2/c1-6(2)8(11)12-5-3-4-7(10)9(13)14/h6-7H,3-5,10H2,1-2H3,(H2,11,12)(H,13,14)/t7-/m0/s1
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6.52E+4n/a 1.38E+5n/an/an/an/a7.4n/a



Northwestern University



Assay Description
The assay mixture contained L-arginine (10 μM), NADPH (100 μM), oxyhemoglobin (0.125 mg/mL), tetrahydrobiopterin (10 μM), and differen...


Biochemistry 54: 2530-8 (2015)


Article DOI: 10.1021/acs.biochem.5b00135
BindingDB Entry DOI: 10.7270/Q23B5XWQ
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50366042
PNG
(CHEMBL1956739 | US8927730, 3b)
Show SMILES COc1ccccc1CNCCO[C@@H]1CNC[C@@H]1Cc1cc(C)cc(N)n1
Show InChI InChI=1S/C21H30N4O2/c1-15-9-18(25-21(22)10-15)11-17-13-24-14-20(17)27-8-7-23-12-16-5-3-4-6-19(16)26-2/h3-6,9-10,17,20,23-24H,7-8,11-14H2,1-2H3,(H2,22,25)/t17-,20+/m0/s1
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1.14E+5 -23.4n/an/an/an/an/a7.437



Northwestern University

US Patent


Assay Description
The three NOS isoforms, rat nNOS, murine iNOS and bovine eNOS were recombinant enzymes overexpressed in E. coli and purified as reported in the liter...


US Patent US8927730 (2015)


BindingDB Entry DOI: 10.7270/Q2610Z1V
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM152703
PNG
((S)-2-Amino-5-pivalimidamidopentanoic acid (12))
Show SMILES CC(C)(C)C(=N)NCCC[C@H](N)C(O)=O
Show InChI InChI=1S/C10H21N3O2/c1-10(2,3)9(12)13-6-4-5-7(11)8(14)15/h7H,4-6,11H2,1-3H3,(H2,12,13)(H,14,15)/t7-/m0/s1
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1.46E+5n/a 3.23E+5n/an/an/an/a7.4n/a



Northwestern University



Assay Description
The assay mixture contained L-arginine (10 μM), NADPH (100 μM), oxyhemoglobin (0.125 mg/mL), tetrahydrobiopterin (10 μM), and differen...


Biochemistry 54: 2530-8 (2015)


Article DOI: 10.1021/acs.biochem.5b00135
BindingDB Entry DOI: 10.7270/Q23B5XWQ
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM152704
PNG
((S)-2-Amino-5-benzimidamidopentanoic acid (13))
Show SMILES N[C@@H](CCCNC(=N)c1ccccc1)C(O)=O
Show InChI InChI=1S/C12H17N3O2/c13-10(12(16)17)7-4-8-15-11(14)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,13H2,(H2,14,15)(H,16,17)/t10-/m0/s1
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2.40E+6n/a 5.33E+6n/an/an/an/a7.4n/a



Northwestern University



Assay Description
The assay mixture contained L-arginine (10 μM), NADPH (100 μM), oxyhemoglobin (0.125 mg/mL), tetrahydrobiopterin (10 μM), and differen...


Biochemistry 54: 2530-8 (2015)


Article DOI: 10.1021/acs.biochem.5b00135
BindingDB Entry DOI: 10.7270/Q23B5XWQ
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
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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n/an/a 5.24E+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, inducible


(Mus musculus (mouse))
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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n/an/a 2.66E+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, inducible


(Mus musculus (mouse))
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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n/an/a 3.31E+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, inducible


(Mus musculus (mouse))
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
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n/an/a 1.29E+6n/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, inducible


(Mus musculus (mouse))
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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n/an/a 3.61E+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, inducible


(Mus musculus (mouse))
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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n/an/a 1.67E+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, inducible


(Mus musculus (mouse))
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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n/an/a 2.57E+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, inducible


(Mus musculus (mouse))
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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n/an/a 3.13E+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, inducible


(Mus musculus (mouse))
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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US Patent
n/an/a 5.00E+3n/an/an/an/a7.4n/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, inducible


(Mus musculus (mouse))
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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4.28E+3 -31.2n/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, inducible


(Mus musculus (mouse))
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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1.60E+4 -27.8n/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, inducible


(Mus musculus (mouse))
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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1.60E+4 -27.8n/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, inducible


(Mus musculus (mouse))
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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1.70E+4 -27.7n/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
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