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Compile Data Set for Download or QSAR

Found 317 hits with Last Name = 'jing' and Initial = 'q'   
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))
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))
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))
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))
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



Northwestern University

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)

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))
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))
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
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM152723
PNG
(N-[3-({[(3S,5R)-5-({[3-(thiophene-2-imidamido)phen...)
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+/m1/s1
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21n/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))
BDBM152720
PNG
(N-[3-({[(3S,5S)-5-({[3-(thiophene-2-imidamido)phen...)
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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21.4n/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))
BDBM152720
PNG
(N-[3-({[(3S,5S)-5-({[3-(thiophene-2-imidamido)phen...)
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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22n/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
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM202649
PNG
(US9242957, QJ-II-195)
Show SMILES N=C(Nc1cccc(COCC2NCCC2OCc2cccc(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)
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22.1n/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))
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

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))
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)

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


(Rattus norvegicus (rat))
BDBM202653
PNG
(US9242957, QJ-III-33)
Show SMILES N=C(Nc1ccc(OC[C@H]2NCC[C@@H]2Oc2cccc(NC(=N)c3cccs3)c2)cc1)c1cccs1
Show InChI InChI=1S/C27H27N5O2S2/c28-26(24-6-2-14-35-24)31-18-8-10-20(11-9-18)33-17-22-23(12-13-30-22)34-21-5-1-4-19(16-21)32-27(29)25-7-3-15-36-25/h1-11,14-16,22-23,30H,12-13,17H2,(H2,28,31)(H2,29,32)/t22-,23+/m1/s1
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27n/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))
BDBM50023386
PNG
(CHEMBL3327299)
Show SMILES N=C(Nc1ccc(OC[C@@H]2C[C@H](CN2)Oc2cccc(NC(=N)c3cccs3)c2)cc1)c1cccs1
Show InChI InChI=1S/C27H27N5O2S2/c28-26(24-6-2-12-35-24)31-18-8-10-21(11-9-18)33-17-20-15-23(16-30-20)34-22-5-1-4-19(14-22)32-27(29)25-7-3-13-36-25/h1-14,20,23,30H,15-17H2,(H2,28,31)(H2,29,32)/t20-,23+/m0/s1
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27n/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))
BDBM50023387
PNG
(CHEMBL3327298)
Show SMILES N=C(Nc1cccc(OC[C@@H]2C[C@H](CN2)Oc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
Show InChI InChI=1S/C27H27N5O2S2/c28-26(24-9-3-11-35-24)31-18-5-1-7-21(13-18)33-17-20-15-23(16-30-20)34-22-8-2-6-19(14-22)32-27(29)25-10-4-12-36-25/h1-14,20,23,30H,15-17H2,(H2,28,31)(H2,29,32)/t20-,23+/m0/s1
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28n/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))
BDBM50023382
PNG
(CHEMBL3325612)
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-/m1/s1
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28n/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))
BDBM202650
PNG
(US9242957, QJ-II-187)
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-/m0/s1
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28.1n/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))
BDBM202652
PNG
(US9242957, QJ-III-08)
Show SMILES N=C(Nc1cccc(OC[C@H]2NCC[C@@H]2Oc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
Show InChI InChI=1S/C27H27N5O2S2/c28-26(24-9-3-13-35-24)31-18-5-1-7-20(15-18)33-17-22-23(11-12-30-22)34-21-8-2-6-19(16-21)32-27(29)25-10-4-14-36-25/h1-10,13-16,22-23,30H,11-12,17H2,(H2,28,31)(H2,29,32)/t22-,23+/m1/s1
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28.2n/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


(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)

More data for this
Ligand-Target Pair
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



Northwestern University

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


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



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate up to 180 seconds by hemoglobin capture assay


Bioorg Med Chem Lett 23: 5674-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.034
BindingDB Entry DOI: 10.7270/Q2MC91G3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


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



Northwestern University

US Patent


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


US Patent US9732037 (2017)

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


(Rattus norvegicus (rat))
BDBM50438646
PNG
(CHEMBL2414427)
Show SMILES Cc1cc(N)nc(CCCCCCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C18H26N4/c1-13-9-15(21-17(19)11-13)7-5-3-4-6-8-16-10-14(2)12-18(20)22-16/h9-12H,3-8H2,1-2H3,(H2,19,21)(H2,20,22)
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33n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant 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
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



Northwestern University

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)

More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50441008
PNG
(CHEMBL2430150 | US9732037, Compound 20)
Show SMILES C[C@H](OCc1cc(C)cc(N)n1)[C@@H](N)COCc1cc(C)cc(N)n1
Show InChI InChI=1S/C18H27N5O2/c1-11-4-14(22-17(20)6-11)8-24-10-16(19)13(3)25-9-15-5-12(2)7-18(21)23-15/h4-7,13,16H,8-10,19H2,1-3H3,(H2,20,22)(H2,21,23)/t13-,16-/m0/s1
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37n/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 up to 180 seconds by hemoglobin capture assay


Bioorg Med Chem Lett 23: 5674-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.034
BindingDB Entry DOI: 10.7270/Q2MC91G3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50441008
PNG
(CHEMBL2430150 | US9732037, Compound 20)
Show SMILES C[C@H](OCc1cc(C)cc(N)n1)[C@@H](N)COCc1cc(C)cc(N)n1
Show InChI InChI=1S/C18H27N5O2/c1-11-4-14(22-17(20)6-11)8-24-10-16(19)13(3)25-9-15-5-12(2)7-18(21)23-15/h4-7,13,16H,8-10,19H2,1-3H3,(H2,20,22)(H2,21,23)/t13-,16-/m0/s1
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37n/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)

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


(Rattus norvegicus (rat))
BDBM50438641
PNG
(CHEMBL2414435 | US9732037, Compound 4)
Show SMILES Cc1cc(N)nc(COc2cccc(CNCCc3cccc(F)c3)c2)c1
Show InChI InChI=1S/C22H24FN3O/c1-16-10-20(26-22(24)11-16)15-27-21-7-3-5-18(13-21)14-25-9-8-17-4-2-6-19(23)12-17/h2-7,10-13,25H,8-9,14-15H2,1H3,(H2,24,26)
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40n/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


(Homo sapiens (Human))
BDBM50438641
PNG
(CHEMBL2414435 | US9732037, Compound 4)
Show SMILES Cc1cc(N)nc(COc2cccc(CNCCc3cccc(F)c3)c2)c1
Show InChI InChI=1S/C22H24FN3O/c1-16-10-20(26-22(24)11-16)15-27-21-7-3-5-18(13-21)14-25-9-8-17-4-2-6-19(23)12-17/h2-7,10-13,25H,8-9,14-15H2,1H3,(H2,24,26)
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40n/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)

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


(Rattus norvegicus (rat))
BDBM50441007
PNG
(CHEMBL2430149 | US9732037, Compound 19)
Show SMILES C[C@@H](OCc1cc(C)cc(N)n1)[C@H](N)COCc1cc(C)cc(N)n1
Show InChI InChI=1S/C18H27N5O2/c1-11-4-14(22-17(20)6-11)8-24-10-16(19)13(3)25-9-15-5-12(2)7-18(21)23-15/h4-7,13,16H,8-10,19H2,1-3H3,(H2,20,22)(H2,21,23)/t13-,16-/m1/s1
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47n/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 up to 180 seconds by hemoglobin capture assay


Bioorg Med Chem Lett 23: 5674-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.034
BindingDB Entry DOI: 10.7270/Q2MC91G3
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50441007
PNG
(CHEMBL2430149 | US9732037, Compound 19)
Show SMILES C[C@@H](OCc1cc(C)cc(N)n1)[C@H](N)COCc1cc(C)cc(N)n1
Show InChI InChI=1S/C18H27N5O2/c1-11-4-14(22-17(20)6-11)8-24-10-16(19)13(3)25-9-15-5-12(2)7-18(21)23-15/h4-7,13,16H,8-10,19H2,1-3H3,(H2,20,22)(H2,21,23)/t13-,16-/m1/s1
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47n/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)

More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50438638
PNG
(CHEMBL2414426)
Show SMILES Cc1cc(N)nc(CCCCCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H24N4/c1-12-8-14(20-16(18)10-12)6-4-3-5-7-15-9-13(2)11-17(19)21-15/h8-11H,3-7H2,1-2H3,(H2,18,20)(H2,19,21)
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48n/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))
BDBM152719
PNG
(N-(3-{[(2R)-3-amino-2-{[3-(thiophene-2-imidamido)p...)
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-/m1/s1
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59n/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))
BDBM152719
PNG
(N-(3-{[(2R)-3-amino-2-{[3-(thiophene-2-imidamido)p...)
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-/m1/s1
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59n/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))
BDBM50438644
PNG
(CHEMBL2414429 | US9732037, Compound 1)
Show SMILES Cc1cc(N)nc(COc2cccc(OCCCN)c2)c1
Show InChI InChI=1S/C16H21N3O2/c1-12-8-13(19-16(18)9-12)11-21-15-5-2-4-14(10-15)20-7-3-6-17/h2,4-5,8-10H,3,6-7,11,17H2,1H3,(H2,18,19)
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60n/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


(Homo sapiens (Human))
BDBM50438644
PNG
(CHEMBL2414429 | US9732037, Compound 1)
Show SMILES Cc1cc(N)nc(COc2cccc(OCCCN)c2)c1
Show InChI InChI=1S/C16H21N3O2/c1-12-8-13(19-16(18)9-12)11-21-15-5-2-4-14(10-15)20-7-3-6-17/h2,4-5,8-10H,3,6-7,11,17H2,1H3,(H2,18,19)
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60n/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)

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


(Rattus norvegicus (rat))
BDBM50023388
PNG
(CHEMBL3325615)
Show SMILES Fc1cccc(COC[C@@H]2C[C@H](CN2)Oc2cccc(NC(=N)c3cccs3)c2)c1
Show InChI InChI=1S/C23H24FN3O2S/c24-17-5-1-4-16(10-17)14-28-15-19-12-21(13-26-19)29-20-7-2-6-18(11-20)27-23(25)22-8-3-9-30-22/h1-11,19,21,26H,12-15H2,(H2,25,27)/t19-,21+/m0/s1
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68n/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))
BDBM202654
PNG
(US9242957, QJ-III-07)
Show SMILES Fc1cccc(COC[C@H]2NCC[C@@H]2COc2cccc(NC(=N)c3cccs3)c2)c1
Show InChI InChI=1S/C24H26FN3O2S/c25-19-5-1-4-17(12-19)14-29-16-22-18(9-10-27-22)15-30-21-7-2-6-20(13-21)28-24(26)23-8-3-11-31-23/h1-8,11-13,18,22,27H,9-10,14-16H2,(H2,26,28)/t18-,22-/m1/s1
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68.4n/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


(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)

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



Northwestern University

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


(Rattus norvegicus (rat))
BDBM202648
PNG
(US9242957, 64)
Show SMILES CCN(CCc1cccc(F)c1)Cc1cccc(NC(=N)c2cccs2)c1
Show InChI InChI=1S/C22H24FN3S/c1-2-26(12-11-17-6-3-8-19(23)14-17)16-18-7-4-9-20(15-18)25-22(24)21-10-5-13-27-21/h3-10,13-15H,2,11-12,16H2,1H3,(H2,24,25)
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73n/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))
BDBM50438645
PNG
(CHEMBL2414428)
Show SMILES Cc1cc(N)nc(CCCCCCCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C19H28N4/c1-14-10-16(22-18(20)12-14)8-6-4-3-5-7-9-17-11-15(2)13-19(21)23-17/h10-13H,3-9H2,1-2H3,(H2,20,22)(H2,21,23)
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86n/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))
BDBM50023385
PNG
(CHEMBL3327300)
Show SMILES Fc1cccc(CO[C@H]2CN[C@H](COc3cccc(NC(=N)c4cccs4)c3)C2)c1
Show InChI InChI=1S/C23H24FN3O2S/c24-17-5-1-4-16(10-17)14-28-21-12-19(26-13-21)15-29-20-7-2-6-18(11-20)27-23(25)22-8-3-9-30-22/h1-11,19,21,26H,12-15H2,(H2,25,27)/t19-,21+/m0/s1
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101n/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))
BDBM202655
PNG
(US9242957, QJ-III-21)
Show SMILES Fc1cccc(CO[C@@H]2CCN[C@H]2COc2cccc(NC(=N)c3cccs3)c2)c1
Show InChI InChI=1S/C23H24FN3O2S/c24-17-5-1-4-16(12-17)14-29-21-9-10-26-20(21)15-28-19-7-2-6-18(13-19)27-23(25)22-8-3-11-30-22/h1-8,11-13,20-21,26H,9-10,14-15H2,(H2,25,27)/t20-,21+/m0/s1
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101n/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))
BDBM50438642
PNG
(CHEMBL2414432 | US9732037, Compound 3)
Show SMILES Cc1cc(N)nc(COc2cccc(OCC3CCNCC3)c2)c1
Show InChI InChI=1S/C19H25N3O2/c1-14-9-16(22-19(20)10-14)13-24-18-4-2-3-17(11-18)23-12-15-5-7-21-8-6-15/h2-4,9-11,15,21H,5-8,12-13H2,1H3,(H2,20,22)
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117n/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


(Homo sapiens (Human))
BDBM50438642
PNG
(CHEMBL2414432 | US9732037, Compound 3)
Show SMILES Cc1cc(N)nc(COc2cccc(OCC3CCNCC3)c2)c1
Show InChI InChI=1S/C19H25N3O2/c1-14-9-16(22-19(20)10-14)13-24-18-4-2-3-17(11-18)23-12-15-5-7-21-8-6-15/h2-4,9-11,15,21H,5-8,12-13H2,1H3,(H2,20,22)
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117n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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