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Patent code US9951014

Compile Data Set for Download or QSAR
Found 113 hits of Enzyme Inhibition Constant Data   
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))
BDBM152712
PNG
(4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...)
Show SMILES CNCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H25N5/c1-13-8-15(21-17(18)9-13)5-4-14-10-16(12-20-11-14)22(3)7-6-19-2/h8-12,19H,4-7H2,1-3H3,(H2,18,21)
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17n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Rattus norvegicus (rat))
BDBM50093349
PNG
(CHEMBL3586664 | US9951014, Name 19c)
Show SMILES CNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N
Show InChI InChI=1S/C19H25N5/c1-14-8-17(23-19(21)9-14)5-4-15-10-16(13-20)12-18(11-15)24(3)7-6-22-2/h8-12,22H,4-7H2,1-3H3,(H2,21,23)
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24n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM50014717
PNG
(CHEMBL3262026 | US9951014, Name 8R)
Show SMILES Cc1cc(N)nc(CCc2cncc(c2)[C@H](CN)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1/C22H28N6/c1-14-5-19(27-21(24)7-14)4-3-16-9-18(13-26-12-16)17(11-23)10-20-6-15(2)8-22(25)28-20/h5-9,12-13,17H,3-4,10-11,23H2,1-2H3,(H2,24,27)(H2,25,28)/t17-/s2
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24n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM50341682
PNG
(6,6'-(2,2'-(Pyridine-3,5-diyl)bis(ethane-2,1-diyl)...)
Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1
Show InChI InChI=1S/C21H25N5/c1-14-7-18(25-20(22)9-14)5-3-16-11-17(13-24-12-16)4-6-19-8-15(2)10-21(23)26-19/h7-13H,3-6H2,1-2H3,(H2,22,25)(H2,23,26)
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25n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Rattus norvegicus (rat))
BDBM389154
PNG
(US9951014, Name 23f)
Show SMILES Cc1cc(N)nc(CCc2cc(F)cc(NCc3cccc(Cl)c3)c2)c1
Show InChI InChI=1S/C21H21ClFN3/c1-14-7-19(26-21(24)8-14)6-5-15-10-18(23)12-20(11-15)25-13-16-3-2-4-17(22)9-16/h2-4,7-12,25H,5-6,13H2,1H3,(H2,24,26)
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27n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


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



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Rattus norvegicus (rat))
BDBM389149
PNG
(US9951014, Name 23b)
Show SMILES CCNCCN(C)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C19H27FN4/c1-4-22-7-8-24(3)18-12-15(11-16(20)13-18)5-6-17-9-14(2)10-19(21)23-17/h9-13,22H,4-8H2,1-3H3,(H2,21,23)
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32n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Rattus norvegicus (rat))
BDBM50093348
PNG
(CHEMBL3586663 | US9951014, Name 19b)
Show SMILES CNCCN(C)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C18H25FN4/c1-13-8-16(22-18(20)9-13)5-4-14-10-15(19)12-17(11-14)23(3)7-6-21-2/h8-12,21H,4-7H2,1-3H3,(H2,20,22)
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34n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Rattus norvegicus (rat))
BDBM152713
PNG
(4-methyl-6-[2-(6-{methyl[2-(methylamino)ethyl]amin...)
Show SMILES CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)n1
Show InChI InChI=1S/C17H25N5/c1-13-11-15(20-16(18)12-13)8-7-14-5-4-6-17(21-14)22(3)10-9-19-2/h4-6,11-12,19H,7-10H2,1-3H3,(H2,18,20)
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35n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Rattus norvegicus (rat))
BDBM389152
PNG
(US9951014, Name 23d)
Show SMILES CCN(CCNC)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C19H27FN4/c1-4-24(8-7-22-3)18-12-15(11-16(20)13-18)5-6-17-9-14(2)10-19(21)23-17/h9-13,22H,4-8H2,1-3H3,(H2,21,23)
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46n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM50341684
PNG
(6,6'-(2,2'-(1,3-Phenylene)bis(ethane-2,1-diyl))bis...)
Show SMILES Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)c2)c1
Show InChI InChI=1S/C22H26N4/c1-15-10-19(25-21(23)12-15)8-6-17-4-3-5-18(14-17)7-9-20-11-16(2)13-22(24)26-20/h3-5,10-14H,6-9H2,1-2H3,(H2,23,25)(H2,24,26)
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49n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Rattus norvegicus (rat))
BDBM389151
PNG
(US9951014, Name 23c)
Show SMILES CN(CCNC1CC1)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C20H27FN4/c1-14-9-18(24-20(22)10-14)4-3-15-11-16(21)13-19(12-15)25(2)8-7-23-17-5-6-17/h9-13,17,23H,3-8H2,1-2H3,(H2,22,24)
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50n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM50014713
PNG
(CHEMBL3262022 | US9951014, Name 6)
Show SMILES Cc1cc(N)nc(CCc2cccc(c2)C(CN)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1/C23H29N5/c1-15-8-20(27-22(25)10-15)7-6-17-4-3-5-18(12-17)19(14-24)13-21-9-16(2)11-23(26)28-21/h3-5,8-12,19H,6-7,13-14,24H2,1-2H3,(H2,25,27)(H2,26,28)
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53n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM50093349
PNG
(CHEMBL3586664 | US9951014, Name 19c)
Show SMILES CNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N
Show InChI InChI=1S/C19H25N5/c1-14-8-17(23-19(21)9-14)5-4-15-10-16(13-20)12-18(11-15)24(3)7-6-22-2/h8-12,22H,4-7H2,1-3H3,(H2,21,23)
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55n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM50093341
PNG
(CHEMBL3586658 | US9951014, Name 10c)
Show SMILES CN(CCN)c1cccc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H24N4/c1-13-10-15(20-17(19)11-13)7-6-14-4-3-5-16(12-14)21(2)9-8-18/h3-5,10-12H,6-9,18H2,1-2H3,(H2,19,20)
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56n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Rattus norvegicus (rat))
BDBM152715
PNG
(6-[2-(3-{cyclopropyl[2-(methylamino)ethyl]amino}-5...)
Show SMILES CNCCN(C1CC1)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C20H27FN4/c1-14-9-17(24-20(22)10-14)4-3-15-11-16(21)13-19(12-15)25(8-7-23-2)18-5-6-18/h9-13,18,23H,3-8H2,1-2H3,(H2,22,24)
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56n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Rattus norvegicus (rat))
BDBM389156
PNG
(US9951014, Name 23h)
Show SMILES Cc1cc(N)nc(CCc2cc(F)cc(c2)N2CCNCC2)c1
Show InChI InChI=1S/C18H23FN4/c1-13-8-16(22-18(20)9-13)3-2-14-10-15(19)12-17(11-14)23-6-4-21-5-7-23/h8-12,21H,2-7H2,1H3,(H2,20,22)
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58n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM152712
PNG
(4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...)
Show SMILES CNCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H25N5/c1-13-8-15(21-17(18)9-13)5-4-14-10-16(12-20-11-14)22(3)7-6-19-2/h8-12,19H,4-7H2,1-3H3,(H2,18,21)
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59n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Rattus norvegicus (rat))
BDBM50093341
PNG
(CHEMBL3586658 | US9951014, Name 10c)
Show SMILES CN(CCN)c1cccc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H24N4/c1-13-10-15(20-17(19)11-13)7-6-14-4-3-5-16(12-14)21(2)9-8-18/h3-5,10-12H,6-9,18H2,1-2H3,(H2,19,20)
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62n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Rattus norvegicus (rat))
BDBM389144
PNG
(US9951014, Name 21a)
Show SMILES CCNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N
Show InChI InChI=1S/C20H27N5/c1-4-23-7-8-25(3)19-12-16(11-17(13-19)14-21)5-6-18-9-15(2)10-20(22)24-18/h9-13,23H,4-8H2,1-3H3,(H2,22,24)
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64n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM152713
PNG
(4-methyl-6-[2-(6-{methyl[2-(methylamino)ethyl]amin...)
Show SMILES CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)n1
Show InChI InChI=1S/C17H25N5/c1-13-11-15(20-16(18)12-13)8-7-14-5-4-6-17(21-14)22(3)10-9-19-2/h4-6,11-12,19H,7-10H2,1-3H3,(H2,18,20)
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64n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Rattus norvegicus (rat))
BDBM50093344
PNG
(CHEMBL3586662 | US9951014, Name 19a)
Show SMILES CNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C19H25F3N4/c1-13-8-16(25-18(23)9-13)5-4-14-10-15(19(20,21)22)12-17(11-14)26(3)7-6-24-2/h8-12,24H,4-7H2,1-3H3,(H2,23,25)
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67n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM50014716
PNG
(CHEMBL3262025 | US9951014, Name 8S)
Show SMILES Cc1cc(N)nc(CCc2cncc(c2)[C@@H](CN)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1/C22H28N6/c1-14-5-19(27-21(24)7-14)4-3-16-9-18(13-26-12-16)17(11-23)10-20-6-15(2)8-22(25)28-20/h5-9,12-13,17H,3-4,10-11,23H2,1-2H3,(H2,24,27)(H2,25,28)/t17-/s2
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70n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM389162
PNG
(US9951014, Name 4)
Show SMILES Cc1cc(N)nc(CCc2cccc(c2)C(O)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C22H26N4O/c1-14-8-18(25-21(23)10-14)7-6-16-4-3-5-17(12-16)20(27)13-19-9-15(2)11-22(24)26-19/h3-5,8-12,20,27H,6-7,13H2,1-2H3,(H2,23,25)(H2,24,26)
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70n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Rattus norvegicus (rat))
BDBM389148
PNG
(US9951014, Name 23a)
Show SMILES CN(C)CCNc1cc(F)cc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C18H25FN4/c1-13-8-16(22-18(20)9-13)5-4-14-10-15(19)12-17(11-14)21-6-7-23(2)3/h8-12,21H,4-7H2,1-3H3,(H2,20,22)
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70n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM152711
PNG
(4-methyl-6-[2-(3-{methyl[2-(methylamino)ethyl]amin...)
Show SMILES CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C18H26N4/c1-14-11-16(21-18(19)12-14)8-7-15-5-4-6-17(13-15)22(3)10-9-20-2/h4-6,11-13,20H,7-10H2,1-3H3,(H2,19,21)
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98n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM50341680
PNG
(6,6'-(2,2'-(Pyridine-2,6-diyl)bis(ethane-2,1-diyl)...)
Show SMILES Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)n2)c1
Show InChI InChI=1S/C21H25N5/c1-14-10-18(25-20(22)12-14)8-6-16-4-3-5-17(24-16)7-9-19-11-15(2)13-21(23)26-19/h3-5,10-13H,6-9H2,1-2H3,(H2,22,25)(H2,23,26)
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99n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM50093348
PNG
(CHEMBL3586663 | US9951014, Name 19b)
Show SMILES CNCCN(C)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C18H25FN4/c1-13-8-16(22-18(20)9-13)5-4-14-10-15(19)12-17(11-14)23(3)7-6-21-2/h8-12,21H,4-7H2,1-3H3,(H2,20,22)
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105n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM50093342
PNG
(CHEMBL3586659 | US9951014, Name 10d)
Show SMILES CN(CCCN)c1cccc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C18H26N4/c1-14-11-16(21-18(20)12-14)8-7-15-5-3-6-17(13-15)22(2)10-4-9-19/h3,5-6,11-13H,4,7-10,19H2,1-2H3,(H2,20,21)
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109n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM389134
PNG
(US9951014, Name 10b)
Show SMILES CN(C)CCNc1cccc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C18H26N4/c1-14-11-17(21-18(19)12-14)8-7-15-5-4-6-16(13-15)20-9-10-22(2)3/h4-6,11-13,20H,7-10H2,1-3H3,(H2,19,21)
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111n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Rattus norvegicus (rat))
BDBM389146
PNG
(US9951014, Name 21c)
Show SMILES CN(CCNC1CC1)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N
Show InChI InChI=1S/C21H27N5/c1-15-9-19(25-21(23)10-15)4-3-16-11-17(14-22)13-20(12-16)26(2)8-7-24-18-5-6-18/h9-13,18,24H,3-8H2,1-2H3,(H2,23,25)
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114n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Rattus norvegicus (rat))
BDBM389158
PNG
(US9951014, Name 23i)
Show SMILES Cc1cc(N)nc(CCc2cc(F)cc(NC3CCNCC3)c2)c1
Show InChI InChI=1S/C19H25FN4/c1-13-8-17(24-19(21)9-13)3-2-14-10-15(20)12-18(11-14)23-16-4-6-22-7-5-16/h8-12,16,22-23H,2-7H2,1H3,(H2,21,24)
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121n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM50014709
PNG
(CHEMBL3262018 | US9951014, Name 3R)
Show SMILES Cc1cc(N)nc(CCc2cccc(c2)[C@H](N)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1/C22H27N5/c1-14-8-18(26-21(24)10-14)7-6-16-4-3-5-17(12-16)20(23)13-19-9-15(2)11-22(25)27-19/h3-5,8-12,20H,6-7,13,23H2,1-2H3,(H2,24,26)(H2,25,27)/t20-/s2
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122n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM50014714
PNG
(CHEMBL3262023 | US9951014, Name 7)
Show SMILES Cc1cc(N)nc(CCc2cccc(n2)C(CN)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1/C22H28N6/c1-14-8-18(27-21(24)10-14)7-6-17-4-3-5-20(26-17)16(13-23)12-19-9-15(2)11-22(25)28-19/h3-5,8-11,16H,6-7,12-13,23H2,1-2H3,(H2,24,27)(H2,25,28)
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123n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Rattus norvegicus (rat))
BDBM389145
PNG
(US9951014, Name 21b)
Show SMILES CC(C)NCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N
Show InChI InChI=1S/C21H29N5/c1-15(2)24-7-8-26(4)20-12-17(11-18(13-20)14-22)5-6-19-9-16(3)10-21(23)25-19/h9-13,15,24H,5-8H2,1-4H3,(H2,23,25)
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125n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Rattus norvegicus (rat))
BDBM152711
PNG
(4-methyl-6-[2-(3-{methyl[2-(methylamino)ethyl]amin...)
Show SMILES CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C18H26N4/c1-14-11-16(21-18(19)12-14)8-7-15-5-4-6-17(13-15)22(3)10-9-20-2/h4-6,11-13,20H,7-10H2,1-3H3,(H2,19,21)
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130n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM50014708
PNG
(CHEMBL3262017 | US9951014, Name 3S)
Show SMILES Cc1cc(N)nc(CCc2cccc(c2)[C@@H](N)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1/C22H27N5/c1-14-8-18(26-21(24)10-14)7-6-16-4-3-5-17(12-16)20(23)13-19-9-15(2)11-22(25)27-19/h3-5,8-12,20H,6-7,13,23H2,1-2H3,(H2,24,26)(H2,25,27)/t20-/s2
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144n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM50093344
PNG
(CHEMBL3586662 | US9951014, Name 19a)
Show SMILES CNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C19H25F3N4/c1-13-8-16(25-18(23)9-13)5-4-14-10-15(19(20,21)22)12-17(11-14)26(3)7-6-24-2/h8-12,24H,4-7H2,1-3H3,(H2,23,25)
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189n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Rattus norvegicus (rat))
BDBM389134
PNG
(US9951014, Name 10b)
Show SMILES CN(C)CCNc1cccc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C18H26N4/c1-14-11-17(21-18(19)12-14)8-7-15-5-4-6-16(13-15)20-9-10-22(2)3/h4-6,11-13,20H,7-10H2,1-3H3,(H2,19,21)
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190n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Rattus norvegicus (rat))
BDBM50093342
PNG
(CHEMBL3586659 | US9951014, Name 10d)
Show SMILES CN(CCCN)c1cccc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C18H26N4/c1-14-11-16(21-18(20)12-14)8-7-15-5-3-6-17(13-15)22(2)10-4-9-19/h3,5-6,11-13H,4,7-10,19H2,1-2H3,(H2,20,21)
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430n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM50341684
PNG
(6,6'-(2,2'-(1,3-Phenylene)bis(ethane-2,1-diyl))bis...)
Show SMILES Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)c2)c1
Show InChI InChI=1S/C22H26N4/c1-15-10-19(25-21(23)12-15)8-6-17-4-3-5-18(14-17)7-9-20-11-16(2)13-22(24)26-20/h3-5,10-14H,6-9H2,1-2H3,(H2,23,25)(H2,24,26)
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682n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM50014711
PNG
(CHEMBL3262020 | US9951014, Name 5S)
Show SMILES Cc1ccnc(CCc2cccc(c2)[C@@H](N)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1/C22H26N4/c1-15-8-9-25-19(10-15)7-6-17-4-3-5-18(13-17)21(23)14-20-11-16(2)12-22(24)26-20/h3-5,8-13,21H,6-7,14,23H2,1-2H3,(H2,24,26)/t21-/s2
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903n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Rattus norvegicus (rat))
BDBM389155
PNG
(US9951014, Name 23g)
Show SMILES Cc1cc(N)nc(CCc2cc(F)cc(NCc3cccnc3)c2)c1
Show InChI InChI=1S/C20H21FN4/c1-14-7-18(25-20(22)8-14)5-4-15-9-17(21)11-19(10-15)24-13-16-3-2-6-23-12-16/h2-3,6-12,24H,4-5,13H2,1H3,(H2,22,25)
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1.03E+3n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM50341684
PNG
(6,6'-(2,2'-(1,3-Phenylene)bis(ethane-2,1-diyl))bis...)
Show SMILES Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)c2)c1
Show InChI InChI=1S/C22H26N4/c1-15-10-19(25-21(23)12-15)8-6-17-4-3-5-18(14-17)7-9-20-11-16(2)13-22(24)26-20/h3-5,10-14H,6-9H2,1-2H3,(H2,23,25)(H2,24,26)
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1.41E+3n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM50341682
PNG
(6,6'-(2,2'-(Pyridine-3,5-diyl)bis(ethane-2,1-diyl)...)
Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1
Show InChI InChI=1S/C21H25N5/c1-14-7-18(25-20(22)9-14)5-3-16-11-17(13-24-12-16)4-6-19-8-15(2)10-21(23)26-19/h7-13H,3-6H2,1-2H3,(H2,22,25)(H2,23,26)
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1.45E+3n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Rattus norvegicus (rat))
BDBM389147
PNG
(US9951014, Name 21d)
Show SMILES CN(CCc1cccc(F)c1)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N
Show InChI InChI=1S/C24H25FN4/c1-17-10-22(28-24(27)11-17)7-6-19-12-20(16-26)15-23(14-19)29(2)9-8-18-4-3-5-21(25)13-18/h3-5,10-15H,6-9H2,1-2H3,(H2,27,28)
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1.80E+3n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM50014713
PNG
(CHEMBL3262022 | US9951014, Name 6)
Show SMILES Cc1cc(N)nc(CCc2cccc(c2)C(CN)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1/C23H29N5/c1-15-8-20(27-22(25)10-15)7-6-17-4-3-5-18(12-17)19(14-24)13-21-9-16(2)11-23(26)28-21/h3-5,8-12,19H,6-7,13-14,24H2,1-2H3,(H2,25,27)(H2,26,28)
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1.89E+3n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM152712
PNG
(4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...)
Show SMILES CNCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H25N5/c1-13-8-15(21-17(18)9-13)5-4-14-10-16(12-20-11-14)22(3)7-6-19-2/h8-12,19H,4-7H2,1-3H3,(H2,18,21)
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2.15E+3n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM50341682
PNG
(6,6'-(2,2'-(Pyridine-3,5-diyl)bis(ethane-2,1-diyl)...)
Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1
Show InChI InChI=1S/C21H25N5/c1-14-7-18(25-20(22)9-14)5-3-16-11-17(13-24-12-16)4-6-19-8-15(2)10-21(23)26-19/h7-13H,3-6H2,1-2H3,(H2,22,25)(H2,23,26)
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2.68E+3n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM50014715
PNG
(CHEMBL3262024 | US9951014, Name 8)
Show SMILES Cc1cc(N)nc(CCc2cncc(c2)C(CN)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1/C22H28N6/c1-14-5-19(27-21(24)7-14)4-3-16-9-18(13-26-12-16)17(11-23)10-20-6-15(2)8-22(25)28-20/h5-9,12-13,17H,3-4,10-11,23H2,1-2H3,(H2,24,27)(H2,25,28)
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2.81E+3n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM50093341
PNG
(CHEMBL3586658 | US9951014, Name 10c)
Show SMILES CN(CCN)c1cccc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H24N4/c1-13-10-15(20-17(19)11-13)7-6-14-4-3-5-16(12-14)21(2)9-8-18/h3-5,10-12H,6-9,18H2,1-2H3,(H2,19,20)
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2.90E+3n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM389148
PNG
(US9951014, Name 23a)
Show SMILES CN(C)CCNc1cc(F)cc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C18H25FN4/c1-13-8-16(22-18(20)9-13)5-4-14-10-15(19)12-17(11-14)21-6-7-23(2)3/h8-12,21H,4-7H2,1-3H3,(H2,20,22)
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3.31E+3n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM389156
PNG
(US9951014, Name 23h)
Show SMILES Cc1cc(N)nc(CCc2cc(F)cc(c2)N2CCNCC2)c1
Show InChI InChI=1S/C18H23FN4/c1-13-8-16(22-18(20)9-13)3-2-14-10-15(19)12-17(11-14)23-6-4-21-5-7-23/h8-12,21H,2-7H2,1H3,(H2,20,22)
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3.51E+3n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM389162
PNG
(US9951014, Name 4)
Show SMILES Cc1cc(N)nc(CCc2cccc(c2)C(O)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C22H26N4O/c1-14-8-18(25-21(23)10-14)7-6-16-4-3-5-17(12-16)20(27)13-19-9-15(2)11-22(24)26-19/h3-5,8-12,20,27H,6-7,13H2,1-2H3,(H2,23,25)(H2,24,26)
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3.61E+3n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM50093349
PNG
(CHEMBL3586664 | US9951014, Name 19c)
Show SMILES CNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N
Show InChI InChI=1S/C19H25N5/c1-14-8-17(23-19(21)9-14)5-4-15-10-16(13-20)12-18(11-15)24(3)7-6-22-2/h8-12,22H,4-7H2,1-3H3,(H2,21,23)
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3.67E+3n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM389152
PNG
(US9951014, Name 23d)
Show SMILES CCN(CCNC)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C19H27FN4/c1-4-24(8-7-22-3)18-12-15(11-16(20)13-18)5-6-17-9-14(2)10-19(21)23-17/h9-13,22H,4-8H2,1-3H3,(H2,21,23)
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4.29E+3n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM50014712
PNG
(CHEMBL3262021 | US9951014, Name 5R)
Show SMILES Cc1ccnc(CCc2cccc(c2)[C@H](N)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1/C22H26N4/c1-15-8-9-25-19(10-15)7-6-17-4-3-5-18(13-17)21(23)14-20-11-16(2)12-22(24)26-20/h3-5,8-13,21H,6-7,14,23H2,1-2H3,(H2,24,26)/t21-/s2
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4.37E+3n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM50014716
PNG
(CHEMBL3262025 | US9951014, Name 8S)
Show SMILES Cc1cc(N)nc(CCc2cncc(c2)[C@@H](CN)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1/C22H28N6/c1-14-5-19(27-21(24)7-14)4-3-16-9-18(13-26-12-16)17(11-23)10-20-6-15(2)8-22(25)28-20/h5-9,12-13,17H,3-4,10-11,23H2,1-2H3,(H2,24,27)(H2,25,28)/t17-/s2
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4.39E+3n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM50093342
PNG
(CHEMBL3586659 | US9951014, Name 10d)
Show SMILES CN(CCCN)c1cccc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C18H26N4/c1-14-11-16(21-18(20)12-14)8-7-15-5-3-6-17(13-15)22(2)10-4-9-19/h3,5-6,11-13H,4,7-10,19H2,1-2H3,(H2,20,21)
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4.64E+3n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM50341680
PNG
(6,6'-(2,2'-(Pyridine-2,6-diyl)bis(ethane-2,1-diyl)...)
Show SMILES Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)n2)c1
Show InChI InChI=1S/C21H25N5/c1-14-10-18(25-20(22)12-14)8-6-16-4-3-5-17(24-16)7-9-19-11-15(2)13-21(23)26-19/h3-5,10-13H,6-9H2,1-2H3,(H2,22,25)(H2,23,26)
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4.75E+3n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM50014713
PNG
(CHEMBL3262022 | US9951014, Name 6)
Show SMILES Cc1cc(N)nc(CCc2cccc(c2)C(CN)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1/C23H29N5/c1-15-8-20(27-22(25)10-15)7-6-17-4-3-5-18(12-17)19(14-24)13-21-9-16(2)11-23(26)28-21/h3-5,8-12,19H,6-7,13-14,24H2,1-2H3,(H2,25,27)(H2,26,28)
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4.77E+3n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM389156
PNG
(US9951014, Name 23h)
Show SMILES Cc1cc(N)nc(CCc2cc(F)cc(c2)N2CCNCC2)c1
Show InChI InChI=1S/C18H23FN4/c1-13-8-16(22-18(20)9-13)3-2-14-10-15(19)12-17(11-14)23-6-4-21-5-7-23/h8-12,21H,2-7H2,1H3,(H2,20,22)
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4.84E+3n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM152713
PNG
(4-methyl-6-[2-(6-{methyl[2-(methylamino)ethyl]amin...)
Show SMILES CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)n1
Show InChI InChI=1S/C17H25N5/c1-13-11-15(20-16(18)12-13)8-7-14-5-4-6-17(21-14)22(3)10-9-19-2/h4-6,11-12,19H,7-10H2,1-3H3,(H2,18,20)
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4.85E+3n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM389158
PNG
(US9951014, Name 23i)
Show SMILES Cc1cc(N)nc(CCc2cc(F)cc(NC3CCNCC3)c2)c1
Show InChI InChI=1S/C19H25FN4/c1-13-8-17(24-19(21)9-13)3-2-14-10-15(20)12-18(11-14)23-16-4-6-22-7-5-16/h8-12,16,22-23H,2-7H2,1H3,(H2,21,24)
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4.89E+3n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM389152
PNG
(US9951014, Name 23d)
Show SMILES CCN(CCNC)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C19H27FN4/c1-4-24(8-7-22-3)18-12-15(11-16(20)13-18)5-6-17-9-14(2)10-19(21)23-17/h9-13,22H,4-8H2,1-3H3,(H2,21,23)
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5.04E+3n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM152711
PNG
(4-methyl-6-[2-(3-{methyl[2-(methylamino)ethyl]amin...)
Show SMILES CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C18H26N4/c1-14-11-16(21-18(19)12-14)8-7-15-5-4-6-17(13-15)22(3)10-9-20-2/h4-6,11-13,20H,7-10H2,1-3H3,(H2,19,21)
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5.34E+3n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM389134
PNG
(US9951014, Name 10b)
Show SMILES CN(C)CCNc1cccc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C18H26N4/c1-14-11-17(21-18(19)12-14)8-7-15-5-4-6-16(13-15)20-9-10-22(2)3/h4-6,11-13,20H,7-10H2,1-3H3,(H2,19,21)
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Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM50093348
PNG
(CHEMBL3586663 | US9951014, Name 19b)
Show SMILES CNCCN(C)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C18H25FN4/c1-13-8-16(22-18(20)9-13)5-4-14-10-15(19)12-17(11-14)23(3)7-6-21-2/h8-12,21H,4-7H2,1-3H3,(H2,20,22)
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Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM389162
PNG
(US9951014, Name 4)
Show SMILES Cc1cc(N)nc(CCc2cccc(c2)C(O)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C22H26N4O/c1-14-8-18(25-21(23)10-14)7-6-16-4-3-5-17(12-16)20(27)13-19-9-15(2)11-22(24)26-19/h3-5,8-12,20,27H,6-7,13H2,1-2H3,(H2,23,25)(H2,24,26)
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US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM389151
PNG
(US9951014, Name 23c)
Show SMILES CN(CCNC1CC1)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C20H27FN4/c1-14-9-18(24-20(22)10-14)4-3-15-11-16(21)13-19(12-15)25(2)8-7-23-17-5-6-17/h9-13,17,23H,3-8H2,1-2H3,(H2,22,24)
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6.21E+3n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM389149
PNG
(US9951014, Name 23b)
Show SMILES CCNCCN(C)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C19H27FN4/c1-4-22-7-8-24(3)18-12-15(11-16(20)13-18)5-6-17-9-14(2)10-19(21)23-17/h9-13,22H,4-8H2,1-3H3,(H2,21,23)
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US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM50014717
PNG
(CHEMBL3262026 | US9951014, Name 8R)
Show SMILES Cc1cc(N)nc(CCc2cncc(c2)[C@H](CN)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1/C22H28N6/c1-14-5-19(27-21(24)7-14)4-3-16-9-18(13-26-12-16)17(11-23)10-20-6-15(2)8-22(25)28-20/h5-9,12-13,17H,3-4,10-11,23H2,1-2H3,(H2,24,27)(H2,25,28)/t17-/s2
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6.63E+3n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM389154
PNG
(US9951014, Name 23f)
Show SMILES Cc1cc(N)nc(CCc2cc(F)cc(NCc3cccc(Cl)c3)c2)c1
Show InChI InChI=1S/C21H21ClFN3/c1-14-7-19(26-21(24)8-14)6-5-15-10-18(23)12-20(11-15)25-13-16-3-2-4-17(22)9-16/h2-4,7-12,25H,5-6,13H2,1H3,(H2,24,26)
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7.08E+3n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM152715
PNG
(6-[2-(3-{cyclopropyl[2-(methylamino)ethyl]amino}-5...)
Show SMILES CNCCN(C1CC1)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C20H27FN4/c1-14-9-17(24-20(22)10-14)4-3-15-11-16(21)13-19(12-15)25(8-7-23-2)18-5-6-18/h9-13,18,23H,3-8H2,1-2H3,(H2,22,24)
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Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM50093344
PNG
(CHEMBL3586662 | US9951014, Name 19a)
Show SMILES CNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C19H25F3N4/c1-13-8-16(25-18(23)9-13)5-4-14-10-15(19(20,21)22)12-17(11-14)26(3)7-6-24-2/h8-12,24H,4-7H2,1-3H3,(H2,23,25)
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Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM152715
PNG
(6-[2-(3-{cyclopropyl[2-(methylamino)ethyl]amino}-5...)
Show SMILES CNCCN(C1CC1)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C20H27FN4/c1-14-9-17(24-20(22)10-14)4-3-15-11-16(21)13-19(12-15)25(8-7-23-2)18-5-6-18/h9-13,18,23H,3-8H2,1-2H3,(H2,22,24)
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Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM50341680
PNG
(6,6'-(2,2'-(Pyridine-2,6-diyl)bis(ethane-2,1-diyl)...)
Show SMILES Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)n2)c1
Show InChI InChI=1S/C21H25N5/c1-14-10-18(25-20(22)12-14)8-6-16-4-3-5-17(24-16)7-9-19-11-15(2)13-21(23)26-19/h3-5,10-13H,6-9H2,1-2H3,(H2,22,25)(H2,23,26)
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9.40E+3n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM389154
PNG
(US9951014, Name 23f)
Show SMILES Cc1cc(N)nc(CCc2cc(F)cc(NCc3cccc(Cl)c3)c2)c1
Show InChI InChI=1S/C21H21ClFN3/c1-14-7-19(26-21(24)8-14)6-5-15-10-18(23)12-20(11-15)25-13-16-3-2-4-17(22)9-16/h2-4,7-12,25H,5-6,13H2,1H3,(H2,24,26)
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Assay Description
The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5 microplate reader. IC50 values for each com...


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM389148
PNG
(US9951014, Name 23a)
Show SMILES CN(C)CCNc1cc(F)cc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C18H25FN4/c1-13-8-16(22-18(20)9-13)5-4-14-10-15(19)12-17(11-14)21-6-7-23(2)3/h8-12,21H,4-7H2,1-3H3,(H2,20,22)
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9.58E+3n/an/an/an/an/an/an/an/a



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US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM389155
PNG
(US9951014, Name 23g)
Show SMILES Cc1cc(N)nc(CCc2cc(F)cc(NCc3cccnc3)c2)c1
Show InChI InChI=1S/C20H21FN4/c1-14-7-18(25-20(22)8-14)5-4-15-9-17(21)11-19(10-15)24-13-16-3-2-6-23-12-16/h2-3,6-12,24H,4-5,13H2,1H3,(H2,22,25)
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1.03E+4n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM50093341
PNG
(CHEMBL3586658 | US9951014, Name 10c)
Show SMILES CN(CCN)c1cccc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H24N4/c1-13-10-15(20-17(19)11-13)7-6-14-4-3-5-16(12-14)21(2)9-8-18/h3-5,10-12H,6-9,18H2,1-2H3,(H2,19,20)
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US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM50093342
PNG
(CHEMBL3586659 | US9951014, Name 10d)
Show SMILES CN(CCCN)c1cccc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C18H26N4/c1-14-11-16(21-18(20)12-14)8-7-15-5-3-6-17(13-15)22(2)10-4-9-19/h3,5-6,11-13H,4,7-10,19H2,1-2H3,(H2,20,21)
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Assay Description
The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5 microplate reader. IC50 values for each com...


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM389151
PNG
(US9951014, Name 23c)
Show SMILES CN(CCNC1CC1)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C20H27FN4/c1-14-9-18(24-20(22)10-14)4-3-15-11-16(21)13-19(12-15)25(2)8-7-23-17-5-6-17/h9-13,17,23H,3-8H2,1-2H3,(H2,22,24)
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US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM389155
PNG
(US9951014, Name 23g)
Show SMILES Cc1cc(N)nc(CCc2cc(F)cc(NCc3cccnc3)c2)c1
Show InChI InChI=1S/C20H21FN4/c1-14-7-18(25-20(22)8-14)5-4-15-9-17(21)11-19(10-15)24-13-16-3-2-6-23-12-16/h2-3,6-12,24H,4-5,13H2,1H3,(H2,22,25)
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Assay Description
The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5 microplate reader. IC50 values for each com...


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM389144
PNG
(US9951014, Name 21a)
Show SMILES CCNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N
Show InChI InChI=1S/C20H27N5/c1-4-23-7-8-25(3)19-12-16(11-17(13-19)14-21)5-6-18-9-15(2)10-20(22)24-18/h9-13,23H,4-8H2,1-3H3,(H2,22,24)
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Assay Description
The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5 microplate reader. IC50 values for each com...


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM152712
PNG
(4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...)
Show SMILES CNCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H25N5/c1-13-8-15(21-17(18)9-13)5-4-14-10-16(12-20-11-14)22(3)7-6-19-2/h8-12,19H,4-7H2,1-3H3,(H2,18,21)
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1.29E+4n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM389158
PNG
(US9951014, Name 23i)
Show SMILES Cc1cc(N)nc(CCc2cc(F)cc(NC3CCNCC3)c2)c1
Show InChI InChI=1S/C19H25FN4/c1-13-8-17(24-19(21)9-13)3-2-14-10-15(20)12-18(11-14)23-16-4-6-22-7-5-16/h8-12,16,22-23H,2-7H2,1H3,(H2,21,24)
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Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM50014709
PNG
(CHEMBL3262018 | US9951014, Name 3R)
Show SMILES Cc1cc(N)nc(CCc2cccc(c2)[C@H](N)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1/C22H27N5/c1-14-8-18(26-21(24)10-14)7-6-16-4-3-5-17(12-16)20(23)13-19-9-15(2)11-22(25)27-19/h3-5,8-12,20H,6-7,13,23H2,1-2H3,(H2,24,26)(H2,25,27)/t20-/s2
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Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM50014709
PNG
(CHEMBL3262018 | US9951014, Name 3R)
Show SMILES Cc1cc(N)nc(CCc2cccc(c2)[C@H](N)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1/C22H27N5/c1-14-8-18(26-21(24)10-14)7-6-16-4-3-5-17(12-16)20(23)13-19-9-15(2)11-22(25)27-19/h3-5,8-12,20H,6-7,13,23H2,1-2H3,(H2,24,26)(H2,25,27)/t20-/s2
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1.56E+4n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM50093344
PNG
(CHEMBL3586662 | US9951014, Name 19a)
Show SMILES CNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C19H25F3N4/c1-13-8-16(25-18(23)9-13)5-4-14-10-15(19(20,21)22)12-17(11-14)26(3)7-6-24-2/h8-12,24H,4-7H2,1-3H3,(H2,23,25)
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1.59E+4n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM50014715
PNG
(CHEMBL3262024 | US9951014, Name 8)
Show SMILES Cc1cc(N)nc(CCc2cncc(c2)C(CN)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1/C22H28N6/c1-14-5-19(27-21(24)7-14)4-3-16-9-18(13-26-12-16)17(11-23)10-20-6-15(2)8-22(25)28-20/h5-9,12-13,17H,3-4,10-11,23H2,1-2H3,(H2,24,27)(H2,25,28)
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1.60E+4n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM50014708
PNG
(CHEMBL3262017 | US9951014, Name 3S)
Show SMILES Cc1cc(N)nc(CCc2cccc(c2)[C@@H](N)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1/C22H27N5/c1-14-8-18(26-21(24)10-14)7-6-16-4-3-5-17(12-16)20(23)13-19-9-15(2)11-22(25)27-19/h3-5,8-12,20H,6-7,13,23H2,1-2H3,(H2,24,26)(H2,25,27)/t20-/s2
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1.77E+4n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM152713
PNG
(4-methyl-6-[2-(6-{methyl[2-(methylamino)ethyl]amin...)
Show SMILES CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)n1
Show InChI InChI=1S/C17H25N5/c1-13-11-15(20-16(18)12-13)8-7-14-5-4-6-17(21-14)22(3)10-9-19-2/h4-6,11-12,19H,7-10H2,1-3H3,(H2,18,20)
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1.77E+4n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM389149
PNG
(US9951014, Name 23b)
Show SMILES CCNCCN(C)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C19H27FN4/c1-4-22-7-8-24(3)18-12-15(11-16(20)13-18)5-6-17-9-14(2)10-19(21)23-17/h9-13,22H,4-8H2,1-3H3,(H2,21,23)
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1.79E+4n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM50014714
PNG
(CHEMBL3262023 | US9951014, Name 7)
Show SMILES Cc1cc(N)nc(CCc2cccc(n2)C(CN)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1/C22H28N6/c1-14-8-18(27-21(24)10-14)7-6-17-4-3-5-20(26-17)16(13-23)12-19-9-15(2)11-22(25)28-19/h3-5,8-11,16H,6-7,12-13,23H2,1-2H3,(H2,24,27)(H2,25,28)
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1.79E+4n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM50014716
PNG
(CHEMBL3262025 | US9951014, Name 8S)
Show SMILES Cc1cc(N)nc(CCc2cncc(c2)[C@@H](CN)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1/C22H28N6/c1-14-5-19(27-21(24)7-14)4-3-16-9-18(13-26-12-16)17(11-23)10-20-6-15(2)8-22(25)28-20/h5-9,12-13,17H,3-4,10-11,23H2,1-2H3,(H2,24,27)(H2,25,28)/t17-/s2
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1.94E+4n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM152711
PNG
(4-methyl-6-[2-(3-{methyl[2-(methylamino)ethyl]amin...)
Show SMILES CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C18H26N4/c1-14-11-16(21-18(19)12-14)8-7-15-5-4-6-17(13-15)22(3)10-9-20-2/h4-6,11-13,20H,7-10H2,1-3H3,(H2,19,21)
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2.02E+4n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM389134
PNG
(US9951014, Name 10b)
Show SMILES CN(C)CCNc1cccc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C18H26N4/c1-14-11-17(21-18(19)12-14)8-7-15-5-4-6-16(13-15)20-9-10-22(2)3/h4-6,11-13,20H,7-10H2,1-3H3,(H2,19,21)
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2.37E+4n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM50093349
PNG
(CHEMBL3586664 | US9951014, Name 19c)
Show SMILES CNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N
Show InChI InChI=1S/C19H25N5/c1-14-8-17(23-19(21)9-14)5-4-15-10-16(13-20)12-18(11-15)24(3)7-6-22-2/h8-12,22H,4-7H2,1-3H3,(H2,21,23)
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2.50E+4n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM389146
PNG
(US9951014, Name 21c)
Show SMILES CN(CCNC1CC1)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N
Show InChI InChI=1S/C21H27N5/c1-15-9-19(25-21(23)10-15)4-3-16-11-17(14-22)13-20(12-16)26(2)8-7-24-18-5-6-18/h9-13,18,24H,3-8H2,1-2H3,(H2,23,25)
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2.80E+4n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM50093348
PNG
(CHEMBL3586663 | US9951014, Name 19b)
Show SMILES CNCCN(C)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C18H25FN4/c1-13-8-16(22-18(20)9-13)5-4-14-10-15(19)12-17(11-14)23(3)7-6-21-2/h8-12,21H,4-7H2,1-3H3,(H2,20,22)
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3.02E+4n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM389146
PNG
(US9951014, Name 21c)
Show SMILES CN(CCNC1CC1)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N
Show InChI InChI=1S/C21H27N5/c1-15-9-19(25-21(23)10-15)4-3-16-11-17(14-22)13-20(12-16)26(2)8-7-24-18-5-6-18/h9-13,18,24H,3-8H2,1-2H3,(H2,23,25)
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3.11E+4n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM389144
PNG
(US9951014, Name 21a)
Show SMILES CCNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N
Show InChI InChI=1S/C20H27N5/c1-4-23-7-8-25(3)19-12-16(11-17(13-19)14-21)5-6-18-9-15(2)10-20(22)24-18/h9-13,23H,4-8H2,1-3H3,(H2,22,24)
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3.76E+4n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM389145
PNG
(US9951014, Name 21b)
Show SMILES CC(C)NCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N
Show InChI InChI=1S/C21H29N5/c1-15(2)24-7-8-26(4)20-12-17(11-18(13-20)14-22)5-6-19-9-16(3)10-21(23)25-19/h9-13,15,24H,5-8H2,1-4H3,(H2,23,25)
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3.99E+4n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM389145
PNG
(US9951014, Name 21b)
Show SMILES CC(C)NCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N
Show InChI InChI=1S/C21H29N5/c1-15(2)24-7-8-26(4)20-12-17(11-18(13-20)14-22)5-6-19-9-16(3)10-21(23)25-19/h9-13,15,24H,5-8H2,1-4H3,(H2,23,25)
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4.51E+4n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM389147
PNG
(US9951014, Name 21d)
Show SMILES CN(CCc1cccc(F)c1)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N
Show InChI InChI=1S/C24H25FN4/c1-17-10-22(28-24(27)11-17)7-6-19-12-20(16-26)15-23(14-19)29(2)9-8-18-4-3-5-21(25)13-18/h3-5,10-15H,6-9H2,1-2H3,(H2,27,28)
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4.53E+4n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM50014717
PNG
(CHEMBL3262026 | US9951014, Name 8R)
Show SMILES Cc1cc(N)nc(CCc2cncc(c2)[C@H](CN)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1/C22H28N6/c1-14-5-19(27-21(24)7-14)4-3-16-9-18(13-26-12-16)17(11-23)10-20-6-15(2)8-22(25)28-20/h5-9,12-13,17H,3-4,10-11,23H2,1-2H3,(H2,24,27)(H2,25,28)/t17-/s2
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6.85E+4n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM50014708
PNG
(CHEMBL3262017 | US9951014, Name 3S)
Show SMILES Cc1cc(N)nc(CCc2cccc(c2)[C@@H](N)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1/C22H27N5/c1-14-8-18(26-21(24)10-14)7-6-16-4-3-5-17(12-16)20(23)13-19-9-15(2)11-22(25)27-19/h3-5,8-12,20H,6-7,13,23H2,1-2H3,(H2,24,26)(H2,25,27)/t20-/s2
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7.09E+4n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM50014712
PNG
(CHEMBL3262021 | US9951014, Name 5R)
Show SMILES Cc1ccnc(CCc2cccc(c2)[C@H](N)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1/C22H26N4/c1-15-8-9-25-19(10-15)7-6-17-4-3-5-18(13-17)21(23)14-20-11-16(2)12-22(24)26-20/h3-5,8-13,21H,6-7,14,23H2,1-2H3,(H2,24,26)/t21-/s2
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>1.00E+5n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens (Human))
BDBM50014711
PNG
(CHEMBL3262020 | US9951014, Name 5S)
Show SMILES Cc1ccnc(CCc2cccc(c2)[C@@H](N)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1/C22H26N4/c1-15-8-9-25-19(10-15)7-6-17-4-3-5-18(13-17)21(23)14-20-11-16(2)12-22(24)26-20/h3-5,8-13,21H,6-7,14,23H2,1-2H3,(H2,24,26)/t21-/s2
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>1.00E+5n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM50014714
PNG
(CHEMBL3262023 | US9951014, Name 7)
Show SMILES Cc1cc(N)nc(CCc2cccc(n2)C(CN)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1/C22H28N6/c1-14-8-18(27-21(24)10-14)7-6-17-4-3-5-20(26-17)16(13-23)12-19-9-15(2)11-22(25)28-19/h3-5,8-11,16H,6-7,12-13,23H2,1-2H3,(H2,24,27)(H2,25,28)
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1.33E+5n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM50014711
PNG
(CHEMBL3262020 | US9951014, Name 5S)
Show SMILES Cc1ccnc(CCc2cccc(c2)[C@@H](N)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1/C22H26N4/c1-15-8-9-25-19(10-15)7-6-17-4-3-5-18(13-17)21(23)14-20-11-16(2)12-22(24)26-20/h3-5,8-13,21H,6-7,14,23H2,1-2H3,(H2,24,26)/t21-/s2
PDB

UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

US Patent
3.28E+5n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

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


(Homo sapiens)
BDBM50014712
PNG
(CHEMBL3262021 | US9951014, Name 5R)
Show SMILES Cc1ccnc(CCc2cccc(c2)[C@H](N)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1/C22H26N4/c1-15-8-9-25-19(10-15)7-6-17-4-3-5-18(13-17)21(23)14-20-11-16(2)12-22(24)26-20/h3-5,8-13,21H,6-7,14,23H2,1-2H3,(H2,24,26)/t21-/s2
PDB

UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
1.05E+6n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


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


US Patent US9951014 (2018)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%