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7 similar compounds to monomer 50446246

Compile data set for download or QSAR
Wt: 389.4
BDBM50446245
Wt: 401.5
BDBM50446247
Wt: 401.5
BDBM50446248
Wt: 357.4
BDBM50446249
Wt: 357.4
BDBM50446250
Wt: 357.4
BDBM50446251
Wt: 357.4
BDBM50446252

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 42 hits for monomerid = 50446245,50446247,50446248,50446249,50446250,50446251,50446252   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
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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9.70n/an/an/an/an/an/an/an/a



Department of Chemistry, Department of Molecular Biosciences, Chemistry of Life Processes Institute, Center for Molecular Innovation and Drug Discovery, Northwestern University, Evanston, Illinois 60

Curated by ChEMBL


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


ACS Med Chem Lett 5: 56-60 (2014)


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


(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)


Article DOI: 10.1021/jm060967z
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)


Article DOI: 10.1021/jm060967z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
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



Department of Chemistry, Department of Molecular Biosciences, Chemistry of Life Processes Institute, Center for Molecular Innovation and Drug Discovery, Northwestern University, Evanston, Illinois 60

Curated by ChEMBL


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


ACS Med Chem Lett 5: 56-60 (2014)


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))
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



Department of Chemistry, Department of Molecular Biosciences, Chemistry of Life Processes Institute, Center for Molecular Innovation and Drug Discovery, Northwestern University, Evanston, Illinois 60

Curated by ChEMBL


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


ACS Med Chem Lett 5: 56-60 (2014)


Article DOI: 10.1021/ml400381s
BindingDB Entry DOI: 10.7270/Q2GT5PMG
More data for this
Ligand-Target Pair
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)


Article DOI: 10.1021/jm060967z
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
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



Department of Chemistry, Department of Molecular Biosciences, Chemistry of Life Processes Institute, Center for Molecular Innovation and Drug Discovery, Northwestern University, Evanston, Illinois 60

Curated by ChEMBL


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


ACS Med Chem Lett 5: 56-60 (2014)


Article DOI: 10.1021/ml400381s
BindingDB Entry DOI: 10.7270/Q2GT5PMG
More data for this
Ligand-Target Pair
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)


Article DOI: 10.1021/jm060967z
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50446248
PNG
(CHEMBL3109190 | US9732037, Compound 10)
Show SMILES Cc1cc(N)nc(COCCOC[C@@H]2C[C@H](CN2)OCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C21H31N5O3/c1-14-5-17(25-20(22)7-14)12-28-4-3-27-11-16-9-19(10-24-16)29-13-18-6-15(2)8-21(23)26-18/h5-8,16,19,24H,3-4,9-13H2,1-2H3,(H2,22,25)(H2,23,26)/t16-,19+/m0/s1
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70n/an/an/an/an/an/an/an/a



Department of Chemistry, Department of Molecular Biosciences, Chemistry of Life Processes Institute, Center for Molecular Innovation and Drug Discovery, Northwestern University, Evanston, Illinois 60

Curated by ChEMBL


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


ACS Med Chem Lett 5: 56-60 (2014)


Article DOI: 10.1021/ml400381s
BindingDB Entry DOI: 10.7270/Q2GT5PMG
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50446248
PNG
(CHEMBL3109190 | US9732037, Compound 10)
Show SMILES Cc1cc(N)nc(COCCOC[C@@H]2C[C@H](CN2)OCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C21H31N5O3/c1-14-5-17(25-20(22)7-14)12-28-4-3-27-11-16-9-19(10-24-16)29-13-18-6-15(2)8-21(23)26-18/h5-8,16,19,24H,3-4,9-13H2,1-2H3,(H2,22,25)(H2,23,26)/t16-,19+/m0/s1
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70n/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)


Article DOI: 10.1021/jm060967z
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50446247
PNG
(CHEMBL3109191 | US9732037, Compound 11)
Show SMILES Cc1cc(N)nc(COCCOC[C@H]2C[C@H](CN2)OCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C21H31N5O3/c1-14-5-17(25-20(22)7-14)12-28-4-3-27-11-16-9-19(10-24-16)29-13-18-6-15(2)8-21(23)26-18/h5-8,16,19,24H,3-4,9-13H2,1-2H3,(H2,22,25)(H2,23,26)/t16-,19-/m1/s1
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199n/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)


Article DOI: 10.1021/jm060967z
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50446247
PNG
(CHEMBL3109191 | US9732037, Compound 11)
Show SMILES Cc1cc(N)nc(COCCOC[C@H]2C[C@H](CN2)OCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C21H31N5O3/c1-14-5-17(25-20(22)7-14)12-28-4-3-27-11-16-9-19(10-24-16)29-13-18-6-15(2)8-21(23)26-18/h5-8,16,19,24H,3-4,9-13H2,1-2H3,(H2,22,25)(H2,23,26)/t16-,19-/m1/s1
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199n/an/an/an/an/an/an/an/a



Department of Chemistry, Department of Molecular Biosciences, Chemistry of Life Processes Institute, Center for Molecular Innovation and Drug Discovery, Northwestern University, Evanston, Illinois 60

Curated by ChEMBL


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


ACS Med Chem Lett 5: 56-60 (2014)


Article DOI: 10.1021/ml400381s
BindingDB Entry DOI: 10.7270/Q2GT5PMG
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50446245
PNG
(CHEMBL3109193 | US9732037, Compound 13)
Show SMILES Cc1cc(N)nc(CO[C@H]2CN[C@@H](COCCOCc3cccc(F)c3)C2)c1
Show InChI InChI=1S/C21H28FN3O3/c1-15-7-19(25-21(23)8-15)14-28-20-10-18(24-11-20)13-27-6-5-26-12-16-3-2-4-17(22)9-16/h2-4,7-9,18,20,24H,5-6,10-14H2,1H3,(H2,23,25)/t18-,20-/m1/s1
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330n/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)


Article DOI: 10.1021/jm060967z
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50446245
PNG
(CHEMBL3109193 | US9732037, Compound 13)
Show SMILES Cc1cc(N)nc(CO[C@H]2CN[C@@H](COCCOCc3cccc(F)c3)C2)c1
Show InChI InChI=1S/C21H28FN3O3/c1-15-7-19(25-21(23)8-15)14-28-20-10-18(24-11-20)13-27-6-5-26-12-16-3-2-4-17(22)9-16/h2-4,7-9,18,20,24H,5-6,10-14H2,1H3,(H2,23,25)/t18-,20-/m1/s1
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330n/an/an/an/an/an/an/an/a



Department of Chemistry, Department of Molecular Biosciences, Chemistry of Life Processes Institute, Center for Molecular Innovation and Drug Discovery, Northwestern University, Evanston, Illinois 60

Curated by ChEMBL


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


ACS Med Chem Lett 5: 56-60 (2014)


Article DOI: 10.1021/ml400381s
BindingDB Entry DOI: 10.7270/Q2GT5PMG
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
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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1.90E+3n/an/an/an/an/an/an/an/a



Department of Chemistry, Department of Molecular Biosciences, Chemistry of Life Processes Institute, Center for Molecular Innovation and Drug Discovery, Northwestern University, Evanston, Illinois 60

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant iNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as formation of NO-hemoglobin complex m...


ACS Med Chem Lett 5: 56-60 (2014)


Article DOI: 10.1021/ml400381s
BindingDB Entry DOI: 10.7270/Q2GT5PMG
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(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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1.90E+3n/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)


Article DOI: 10.1021/jm060967z
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, endothelial


(Bos taurus (bovine))
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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2.18E+3n/an/an/an/an/an/an/an/a



Department of Chemistry, Department of Molecular Biosciences, Chemistry of Life Processes Institute, Center for Molecular Innovation and Drug Discovery, Northwestern University, Evanston, Illinois 60

Curated by ChEMBL


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


ACS Med Chem Lett 5: 56-60 (2014)


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, endothelial


(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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2.18E+3n/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)


Article DOI: 10.1021/jm060967z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
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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2.27E+3n/an/an/an/an/an/an/an/a



Department of Chemistry, Department of Molecular Biosciences, Chemistry of Life Processes Institute, Center for Molecular Innovation and Drug Discovery, Northwestern University, Evanston, Illinois 60

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant iNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as formation of NO-hemoglobin complex m...


ACS Med Chem Lett 5: 56-60 (2014)


Article DOI: 10.1021/ml400381s
BindingDB Entry DOI: 10.7270/Q2GT5PMG
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(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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2.27E+3n/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)


Article DOI: 10.1021/jm060967z
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50446248
PNG
(CHEMBL3109190 | US9732037, Compound 10)
Show SMILES Cc1cc(N)nc(COCCOC[C@@H]2C[C@H](CN2)OCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C21H31N5O3/c1-14-5-17(25-20(22)7-14)12-28-4-3-27-11-16-9-19(10-24-16)29-13-18-6-15(2)8-21(23)26-18/h5-8,16,19,24H,3-4,9-13H2,1-2H3,(H2,22,25)(H2,23,26)/t16-,19+/m0/s1
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2.32E+3n/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)


Article DOI: 10.1021/jm060967z
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50446248
PNG
(CHEMBL3109190 | US9732037, Compound 10)
Show SMILES Cc1cc(N)nc(COCCOC[C@@H]2C[C@H](CN2)OCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C21H31N5O3/c1-14-5-17(25-20(22)7-14)12-28-4-3-27-11-16-9-19(10-24-16)29-13-18-6-15(2)8-21(23)26-18/h5-8,16,19,24H,3-4,9-13H2,1-2H3,(H2,22,25)(H2,23,26)/t16-,19+/m0/s1
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2.32E+3n/an/an/an/an/an/an/an/a



Department of Chemistry, Department of Molecular Biosciences, Chemistry of Life Processes Institute, Center for Molecular Innovation and Drug Discovery, Northwestern University, Evanston, Illinois 60

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant iNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as formation of NO-hemoglobin complex m...


ACS Med Chem Lett 5: 56-60 (2014)


Article DOI: 10.1021/ml400381s
BindingDB Entry DOI: 10.7270/Q2GT5PMG
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(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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2.36E+3n/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)


Article DOI: 10.1021/jm060967z
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, endothelial


(Bos taurus (bovine))
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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2.36E+3n/an/an/an/an/an/an/an/a



Department of Chemistry, Department of Molecular Biosciences, Chemistry of Life Processes Institute, Center for Molecular Innovation and Drug Discovery, Northwestern University, Evanston, Illinois 60

Curated by ChEMBL


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


ACS Med Chem Lett 5: 56-60 (2014)


Article DOI: 10.1021/ml400381s
BindingDB Entry DOI: 10.7270/Q2GT5PMG
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
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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2.87E+3n/an/an/an/an/an/an/an/a



Department of Chemistry, Department of Molecular Biosciences, Chemistry of Life Processes Institute, Center for Molecular Innovation and Drug Discovery, Northwestern University, Evanston, Illinois 60

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant iNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as formation of NO-hemoglobin complex m...


ACS Med Chem Lett 5: 56-60 (2014)


Article DOI: 10.1021/ml400381s
BindingDB Entry DOI: 10.7270/Q2GT5PMG
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(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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2.95E+3n/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)


Article DOI: 10.1021/jm060967z
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(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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3.47E+3n/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)


Article DOI: 10.1021/jm060967z
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, endothelial


(Bos taurus (bovine))
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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3.47E+3n/an/an/an/an/an/an/an/a



Department of Chemistry, Department of Molecular Biosciences, Chemistry of Life Processes Institute, Center for Molecular Innovation and Drug Discovery, Northwestern University, Evanston, Illinois 60

Curated by ChEMBL


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


ACS Med Chem Lett 5: 56-60 (2014)


Article DOI: 10.1021/ml400381s
BindingDB Entry DOI: 10.7270/Q2GT5PMG
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
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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5.59E+3n/an/an/an/an/an/an/an/a



Department of Chemistry, Department of Molecular Biosciences, Chemistry of Life Processes Institute, Center for Molecular Innovation and Drug Discovery, Northwestern University, Evanston, Illinois 60

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant iNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as formation of NO-hemoglobin complex m...


ACS Med Chem Lett 5: 56-60 (2014)


Article DOI: 10.1021/ml400381s
BindingDB Entry DOI: 10.7270/Q2GT5PMG
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(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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5.59E+3n/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)


Article DOI: 10.1021/jm060967z
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50446248
PNG
(CHEMBL3109190 | US9732037, Compound 10)
Show SMILES Cc1cc(N)nc(COCCOC[C@@H]2C[C@H](CN2)OCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C21H31N5O3/c1-14-5-17(25-20(22)7-14)12-28-4-3-27-11-16-9-19(10-24-16)29-13-18-6-15(2)8-21(23)26-18/h5-8,16,19,24H,3-4,9-13H2,1-2H3,(H2,22,25)(H2,23,26)/t16-,19+/m0/s1
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6.25E+3n/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)


Article DOI: 10.1021/jm060967z
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, endothelial


(Bos taurus (bovine))
BDBM50446248
PNG
(CHEMBL3109190 | US9732037, Compound 10)
Show SMILES Cc1cc(N)nc(COCCOC[C@@H]2C[C@H](CN2)OCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C21H31N5O3/c1-14-5-17(25-20(22)7-14)12-28-4-3-27-11-16-9-19(10-24-16)29-13-18-6-15(2)8-21(23)26-18/h5-8,16,19,24H,3-4,9-13H2,1-2H3,(H2,22,25)(H2,23,26)/t16-,19+/m0/s1
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6.25E+3n/an/an/an/an/an/an/an/a



Department of Chemistry, Department of Molecular Biosciences, Chemistry of Life Processes Institute, Center for Molecular Innovation and Drug Discovery, Northwestern University, Evanston, Illinois 60

Curated by ChEMBL


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


ACS Med Chem Lett 5: 56-60 (2014)


Article DOI: 10.1021/ml400381s
BindingDB Entry DOI: 10.7270/Q2GT5PMG
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, endothelial


(Bos taurus (bovine))
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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6.73E+3n/an/an/an/an/an/an/an/a



Department of Chemistry, Department of Molecular Biosciences, Chemistry of Life Processes Institute, Center for Molecular Innovation and Drug Discovery, Northwestern University, Evanston, Illinois 60

Curated by ChEMBL


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


ACS Med Chem Lett 5: 56-60 (2014)


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, endothelial


(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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6.93E+3n/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)


Article DOI: 10.1021/jm060967z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50446245
PNG
(CHEMBL3109193 | US9732037, Compound 13)
Show SMILES Cc1cc(N)nc(CO[C@H]2CN[C@@H](COCCOCc3cccc(F)c3)C2)c1
Show InChI InChI=1S/C21H28FN3O3/c1-15-7-19(25-21(23)8-15)14-28-20-10-18(24-11-20)13-27-6-5-26-12-16-3-2-4-17(22)9-16/h2-4,7-9,18,20,24H,5-6,10-14H2,1H3,(H2,23,25)/t18-,20-/m1/s1
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8.47E+3n/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)


Article DOI: 10.1021/jm060967z
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50446245
PNG
(CHEMBL3109193 | US9732037, Compound 13)
Show SMILES Cc1cc(N)nc(CO[C@H]2CN[C@@H](COCCOCc3cccc(F)c3)C2)c1
Show InChI InChI=1S/C21H28FN3O3/c1-15-7-19(25-21(23)8-15)14-28-20-10-18(24-11-20)13-27-6-5-26-12-16-3-2-4-17(22)9-16/h2-4,7-9,18,20,24H,5-6,10-14H2,1H3,(H2,23,25)/t18-,20-/m1/s1
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8.47E+3n/an/an/an/an/an/an/an/a



Department of Chemistry, Department of Molecular Biosciences, Chemistry of Life Processes Institute, Center for Molecular Innovation and Drug Discovery, Northwestern University, Evanston, Illinois 60

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant iNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as formation of NO-hemoglobin complex m...


ACS Med Chem Lett 5: 56-60 (2014)


Article DOI: 10.1021/ml400381s
BindingDB Entry DOI: 10.7270/Q2GT5PMG
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, endothelial


(Bos taurus (bovine))
BDBM50446247
PNG
(CHEMBL3109191 | US9732037, Compound 11)
Show SMILES Cc1cc(N)nc(COCCOC[C@H]2C[C@H](CN2)OCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C21H31N5O3/c1-14-5-17(25-20(22)7-14)12-28-4-3-27-11-16-9-19(10-24-16)29-13-18-6-15(2)8-21(23)26-18/h5-8,16,19,24H,3-4,9-13H2,1-2H3,(H2,22,25)(H2,23,26)/t16-,19-/m1/s1
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9.30E+3n/an/an/an/an/an/an/an/a



Department of Chemistry, Department of Molecular Biosciences, Chemistry of Life Processes Institute, Center for Molecular Innovation and Drug Discovery, Northwestern University, Evanston, Illinois 60

Curated by ChEMBL


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


ACS Med Chem Lett 5: 56-60 (2014)


Article DOI: 10.1021/ml400381s
BindingDB Entry DOI: 10.7270/Q2GT5PMG
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50446247
PNG
(CHEMBL3109191 | US9732037, Compound 11)
Show SMILES Cc1cc(N)nc(COCCOC[C@H]2C[C@H](CN2)OCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C21H31N5O3/c1-14-5-17(25-20(22)7-14)12-28-4-3-27-11-16-9-19(10-24-16)29-13-18-6-15(2)8-21(23)26-18/h5-8,16,19,24H,3-4,9-13H2,1-2H3,(H2,22,25)(H2,23,26)/t16-,19-/m1/s1
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US Patent
9.30E+3n/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)


Article DOI: 10.1021/jm060967z
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, endothelial


(Bos taurus (bovine))
BDBM50446245
PNG
(CHEMBL3109193 | US9732037, Compound 13)
Show SMILES Cc1cc(N)nc(CO[C@H]2CN[C@@H](COCCOCc3cccc(F)c3)C2)c1
Show InChI InChI=1S/C21H28FN3O3/c1-15-7-19(25-21(23)8-15)14-28-20-10-18(24-11-20)13-27-6-5-26-12-16-3-2-4-17(22)9-16/h2-4,7-9,18,20,24H,5-6,10-14H2,1H3,(H2,23,25)/t18-,20-/m1/s1
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1.17E+4n/an/an/an/an/an/an/an/a



Department of Chemistry, Department of Molecular Biosciences, Chemistry of Life Processes Institute, Center for Molecular Innovation and Drug Discovery, Northwestern University, Evanston, Illinois 60

Curated by ChEMBL


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


ACS Med Chem Lett 5: 56-60 (2014)


Article DOI: 10.1021/ml400381s
BindingDB Entry DOI: 10.7270/Q2GT5PMG
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50446245
PNG
(CHEMBL3109193 | US9732037, Compound 13)
Show SMILES Cc1cc(N)nc(CO[C@H]2CN[C@@H](COCCOCc3cccc(F)c3)C2)c1
Show InChI InChI=1S/C21H28FN3O3/c1-15-7-19(25-21(23)8-15)14-28-20-10-18(24-11-20)13-27-6-5-26-12-16-3-2-4-17(22)9-16/h2-4,7-9,18,20,24H,5-6,10-14H2,1H3,(H2,23,25)/t18-,20-/m1/s1
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1.17E+4n/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)


Article DOI: 10.1021/jm060967z
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50446247
PNG
(CHEMBL3109191 | US9732037, Compound 11)
Show SMILES Cc1cc(N)nc(COCCOC[C@H]2C[C@H](CN2)OCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C21H31N5O3/c1-14-5-17(25-20(22)7-14)12-28-4-3-27-11-16-9-19(10-24-16)29-13-18-6-15(2)8-21(23)26-18/h5-8,16,19,24H,3-4,9-13H2,1-2H3,(H2,22,25)(H2,23,26)/t16-,19-/m1/s1
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1.36E+4n/an/an/an/an/an/an/an/a



Department of Chemistry, Department of Molecular Biosciences, Chemistry of Life Processes Institute, Center for Molecular Innovation and Drug Discovery, Northwestern University, Evanston, Illinois 60

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant iNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as formation of NO-hemoglobin complex m...


ACS Med Chem Lett 5: 56-60 (2014)


Article DOI: 10.1021/ml400381s
BindingDB Entry DOI: 10.7270/Q2GT5PMG
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50446247
PNG
(CHEMBL3109191 | US9732037, Compound 11)
Show SMILES Cc1cc(N)nc(COCCOC[C@H]2C[C@H](CN2)OCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C21H31N5O3/c1-14-5-17(25-20(22)7-14)12-28-4-3-27-11-16-9-19(10-24-16)29-13-18-6-15(2)8-21(23)26-18/h5-8,16,19,24H,3-4,9-13H2,1-2H3,(H2,22,25)(H2,23,26)/t16-,19-/m1/s1
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1.36E+4n/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)


Article DOI: 10.1021/jm060967z
More data for this
Ligand-Target Pair