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Compile Data Set for Download or QSAR

Found 112 hits of ec50 data for polymerid = 3610   
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 (endothelial and brain)


(Homo sapiens (human))
BDBM29272
PNG
(quinolinone, 42)
Show SMILES Cn1cncc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1
Show InChI InChI=1S/C21H15ClF2N4O2/c1-27-11-25-9-17(27)21(30)28(14-4-2-3-13(22)8-14)10-12-7-18(29)26-20-15(12)5-6-16(23)19(20)24/h2-9,11H,10H2,1H3,(H,26,29)
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n/an/an/an/a 420n/an/an/an/a



Kalypsys Inc.



Assay Description
HEK293 cells (ATCC) were transiently transfected with recombinant NOS and grown. Cells were trypsinized, resuspended to 5 00,000 cells/mL, and plated...


J Med Chem 52: 3047-62 (2009)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM29273
PNG
(quinolinone, 43)
Show SMILES Cc1noc(C)c1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1
Show InChI InChI=1S/C22H16ClF2N3O3/c1-11-19(12(2)31-27-11)22(30)28(15-5-3-4-14(23)9-15)10-13-8-18(29)26-21-16(13)6-7-17(24)20(21)25/h3-9H,10H2,1-2H3,(H,26,29)
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n/an/an/an/a 1.20E+3n/an/an/an/a



Kalypsys Inc.



Assay Description
HEK293 cells (ATCC) were transiently transfected with recombinant NOS and grown. Cells were trypsinized, resuspended to 5 00,000 cells/mL, and plated...


J Med Chem 52: 3047-62 (2009)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM50348737
PNG
(CHEMBL1801481)
Show SMILES Cc1cnccc1-c1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
Show InChI InChI=1S/C23H16F2N4O/c1-13-11-26-9-8-15(13)23-27-18-4-2-3-5-19(18)29(23)12-14-10-20(30)28-22-16(14)6-7-17(24)21(22)25/h2-11H,12H2,1H3,(H,28,30)
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n/an/an/an/a 1.30E+3n/an/an/an/a



Kalypsys, Inc

Curated by ChEMBL


Assay Description
Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after ...


J Med Chem 53: 7739-55 (2010)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM50348739
PNG
(CHEMBL1801485)
Show SMILES CCCc1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
Show InChI InChI=1S/C20H17F2N3O/c1-2-5-17-23-15-6-3-4-7-16(15)25(17)11-12-10-18(26)24-20-13(12)8-9-14(21)19(20)22/h3-4,6-10H,2,5,11H2,1H3,(H,24,26)
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n/an/an/an/a 1.30E+3n/an/an/an/a



Kalypsys, Inc

Curated by ChEMBL


Assay Description
Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after ...


J Med Chem 53: 7739-55 (2010)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM50348716
PNG
(CHEMBL1801483)
Show SMILES CCc1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
Show InChI InChI=1S/C19H15F2N3O/c1-2-16-22-14-5-3-4-6-15(14)24(16)10-11-9-17(25)23-19-12(11)7-8-13(20)18(19)21/h3-9H,2,10H2,1H3,(H,23,25)
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n/an/an/an/a 1.60E+3n/an/an/an/a



Kalypsys, Inc

Curated by ChEMBL


Assay Description
Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after ...


J Med Chem 53: 7739-55 (2010)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM29271
PNG
(quinolinone, 41)
Show SMILES Cc1ccncc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1
Show InChI InChI=1S/C23H16ClF2N3O2/c1-13-7-8-27-11-18(13)23(31)29(16-4-2-3-15(24)10-16)12-14-9-20(30)28-22-17(14)5-6-19(25)21(22)26/h2-11H,12H2,1H3,(H,28,30)
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n/an/an/an/a 2.50E+3n/an/an/an/a



Kalypsys Inc.



Assay Description
HEK293 cells (ATCC) were transiently transfected with recombinant NOS and grown. Cells were trypsinized, resuspended to 5 00,000 cells/mL, and plated...


J Med Chem 52: 3047-62 (2009)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM50348743
PNG
(CHEMBL1801493)
Show SMILES Fc1ccc2c(Cn3c(CC4CCC4)nc4ccccc34)cc(=O)[nH]c2c1F
Show InChI InChI=1S/C22H19F2N3O/c23-16-9-8-15-14(11-20(28)26-22(15)21(16)24)12-27-18-7-2-1-6-17(18)25-19(27)10-13-4-3-5-13/h1-2,6-9,11,13H,3-5,10,12H2,(H,26,28)
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n/an/an/an/a 2.90E+3n/an/an/an/a



Kalypsys, Inc

Curated by ChEMBL


Assay Description
Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after ...


J Med Chem 53: 7739-55 (2010)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM29270
PNG
(quinolinone, 40)
Show SMILES Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1
Show InChI InChI=1S/C21H14ClF2N3O2S/c1-11-20(30-10-25-11)21(29)27(14-4-2-3-13(22)8-14)9-12-7-17(28)26-19-15(12)5-6-16(23)18(19)24/h2-8,10H,9H2,1H3,(H,26,28)
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n/an/an/an/a 3.00E+3n/an/an/an/a



Kalypsys Inc.



Assay Description
HEK293 cells (ATCC) were transiently transfected with recombinant NOS and grown. Cells were trypsinized, resuspended to 5 00,000 cells/mL, and plated...


J Med Chem 52: 3047-62 (2009)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM50348742
PNG
(CHEMBL1801492)
Show SMILES Fc1ccc2c(Cn3c(CC4CC4)nc4ccccc34)cc(=O)[nH]c2c1F
Show InChI InChI=1S/C21H17F2N3O/c22-15-8-7-14-13(10-19(27)25-21(14)20(15)23)11-26-17-4-2-1-3-16(17)24-18(26)9-12-5-6-12/h1-4,7-8,10,12H,5-6,9,11H2,(H,25,27)
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n/an/an/an/a 3.90E+3n/an/an/an/a



Kalypsys, Inc

Curated by ChEMBL


Assay Description
Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after ...


J Med Chem 53: 7739-55 (2010)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM50348736
PNG
(CHEMBL1801480)
Show SMILES Fc1ccc2c(Cn3c(nc4ccccc34)-c3ccncc3)cc(=O)[nH]c2c1F
Show InChI InChI=1S/C22H14F2N4O/c23-16-6-5-15-14(11-19(29)27-21(15)20(16)24)12-28-18-4-2-1-3-17(18)26-22(28)13-7-9-25-10-8-13/h1-11H,12H2,(H,27,29)
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n/an/an/an/a 4.20E+3n/an/an/an/a



Kalypsys, Inc

Curated by ChEMBL


Assay Description
Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after ...


J Med Chem 53: 7739-55 (2010)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM50348712
PNG
(CHEMBL1801476)
Show SMILES Cn1cncc1-c1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
Show InChI InChI=1S/C21H15F2N5O/c1-27-11-24-9-17(27)21-25-15-4-2-3-5-16(15)28(21)10-12-8-18(29)26-20-13(12)6-7-14(22)19(20)23/h2-9,11H,10H2,1H3,(H,26,29)
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n/an/an/an/a 5.80E+3n/an/an/an/a



Kalypsys, Inc

Curated by ChEMBL


Assay Description
Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after ...


J Med Chem 53: 7739-55 (2010)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM50348741
PNG
(CHEMBL1801487)
Show SMILES Fc1ccc2c(Cn3c(nc4ccccc34)C3CCC3)cc(=O)[nH]c2c1F
Show InChI InChI=1S/C21H17F2N3O/c22-15-9-8-14-13(10-18(27)25-20(14)19(15)23)11-26-17-7-2-1-6-16(17)24-21(26)12-4-3-5-12/h1-2,6-10,12H,3-5,11H2,(H,25,27)
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n/an/an/an/a 5.90E+3n/an/an/an/a



Kalypsys, Inc

Curated by ChEMBL


Assay Description
Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after ...


J Med Chem 53: 7739-55 (2010)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM29252
PNG
(quinolinone, 23)
Show SMILES Cn1cncc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
Show InChI InChI=1S/C21H16ClFN4O2/c1-26-12-24-10-18(26)21(29)27(15-5-2-4-14(22)9-15)11-13-8-19(28)25-20-16(13)6-3-7-17(20)23/h2-10,12H,11H2,1H3,(H,25,28)
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n/an/an/an/a 6.10E+3n/an/an/an/a



Kalypsys Inc.



Assay Description
HEK293 cells (ATCC) were transiently transfected with recombinant NOS and grown. Cells were trypsinized, resuspended to 5 00,000 cells/mL, and plated...


J Med Chem 52: 3047-62 (2009)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM50348740
PNG
(CHEMBL1801486)
Show SMILES Fc1ccc2c(Cn3c(nc4ccccc34)C3CC3)cc(=O)[nH]c2c1F
Show InChI InChI=1S/C20H15F2N3O/c21-14-8-7-13-12(9-17(26)24-19(13)18(14)22)10-25-16-4-2-1-3-15(16)23-20(25)11-5-6-11/h1-4,7-9,11H,5-6,10H2,(H,24,26)
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n/an/an/an/a 6.80E+3n/an/an/an/a



Kalypsys, Inc

Curated by ChEMBL


Assay Description
Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after ...


J Med Chem 53: 7739-55 (2010)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM50348735
PNG
(CHEMBL1801474)
Show SMILES Cc1ncsc1-c1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
Show InChI InChI=1S/C21H14F2N4OS/c1-11-20(29-10-24-11)21-25-15-4-2-3-5-16(15)27(21)9-12-8-17(28)26-19-13(12)6-7-14(22)18(19)23/h2-8,10H,9H2,1H3,(H,26,28)
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n/an/an/an/a 6.80E+3n/an/an/an/a



Kalypsys, Inc

Curated by ChEMBL


Assay Description
Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after ...


J Med Chem 53: 7739-55 (2010)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM29253
PNG
(quinolinone, 24)
Show SMILES Cc1noc(C)c1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
Show InChI InChI=1S/C22H17ClFN3O3/c1-12-20(13(2)30-26-12)22(29)27(16-6-3-5-15(23)10-16)11-14-9-19(28)25-21-17(14)7-4-8-18(21)24/h3-10H,11H2,1-2H3,(H,25,28)
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n/an/an/an/a 6.80E+3n/an/an/an/a



Kalypsys Inc.



Assay Description
HEK293 cells (ATCC) were transiently transfected with recombinant NOS and grown. Cells were trypsinized, resuspended to 5 00,000 cells/mL, and plated...


J Med Chem 52: 3047-62 (2009)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM50348744
PNG
(CHEMBL1801495)
Show SMILES Fc1ccc2c(Cn3c(nc4ncccc34)C3CCC3)cc(=O)[nH]c2c1F
Show InChI InChI=1S/C20H16F2N4O/c21-14-7-6-13-12(9-16(27)24-18(13)17(14)22)10-26-15-5-2-8-23-19(15)25-20(26)11-3-1-4-11/h2,5-9,11H,1,3-4,10H2,(H,24,27)
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n/an/an/an/a 8.80E+3n/an/an/an/a



Kalypsys, Inc

Curated by ChEMBL


Assay Description
Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after ...


J Med Chem 53: 7739-55 (2010)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM50348747
PNG
(CHEMBL1801059)
Show SMILES Fc1ccc2c(Cn3c(nc4nccnc34)C3CC(F)(F)C3)cc(=O)[nH]c2c1F
Show InChI InChI=1S/C19H13F4N5O/c20-12-2-1-11-9(5-13(29)26-15(11)14(12)21)8-28-17(10-6-19(22,23)7-10)27-16-18(28)25-4-3-24-16/h1-5,10H,6-8H2,(H,26,29)
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n/an/an/an/a 9.20E+3n/an/an/an/a



Kalypsys, Inc

Curated by ChEMBL


Assay Description
Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after ...


J Med Chem 53: 7739-55 (2010)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM50348738
PNG
(CHEMBL1801482)
Show SMILES CC(C)c1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
Show InChI InChI=1S/C20H17F2N3O/c1-11(2)20-23-15-5-3-4-6-16(15)25(20)10-12-9-17(26)24-19-13(12)7-8-14(21)18(19)22/h3-9,11H,10H2,1-2H3,(H,24,26)
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n/an/an/an/a 1.13E+4n/an/an/an/a



Kalypsys, Inc

Curated by ChEMBL


Assay Description
Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after ...


J Med Chem 53: 7739-55 (2010)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM50348746
PNG
(CHEMBL1801058)
Show SMILES CC(C)c1nc2nccnc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
Show InChI InChI=1S/C18H15F2N5O/c1-9(2)17-24-16-18(22-6-5-21-16)25(17)8-10-7-13(26)23-15-11(10)3-4-12(19)14(15)20/h3-7,9H,8H2,1-2H3,(H,23,26)
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n/an/an/an/a 1.30E+4n/an/an/an/a



Kalypsys, Inc

Curated by ChEMBL


Assay Description
Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after ...


J Med Chem 53: 7739-55 (2010)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM29249
PNG
(quinolinone, 20)
Show SMILES Cc1cnccc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
Show InChI InChI=1S/C23H17ClFN3O2/c1-14-12-26-9-8-18(14)23(30)28(17-5-2-4-16(24)11-17)13-15-10-21(29)27-22-19(15)6-3-7-20(22)25/h2-12H,13H2,1H3,(H,27,29)
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n/an/an/an/a 1.30E+4n/an/an/an/a



Kalypsys Inc.



Assay Description
HEK293 cells (ATCC) were transiently transfected with recombinant NOS and grown. Cells were trypsinized, resuspended to 5 00,000 cells/mL, and plated...


J Med Chem 52: 3047-62 (2009)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM29243
PNG
(quinolinone, 14)
Show SMILES Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(F)c1
Show InChI InChI=1S/C21H15F2N3O2S/c1-12-20(29-11-24-12)21(28)26(15-5-2-4-14(22)9-15)10-13-8-18(27)25-19-16(13)6-3-7-17(19)23/h2-9,11H,10H2,1H3,(H,25,27)
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n/an/an/an/a 1.50E+4n/an/an/an/a



Kalypsys Inc.



Assay Description
HEK293 cells (ATCC) were transiently transfected with recombinant NOS and grown. Cells were trypsinized, resuspended to 5 00,000 cells/mL, and plated...


J Med Chem 52: 3047-62 (2009)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM50348734
PNG
(CHEMBL1801473)
Show SMILES Cc1ncsc1-c1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)cccc12
Show InChI InChI=1S/C21H15FN4OS/c1-12-20(28-11-23-12)21-24-16-7-2-3-8-17(16)26(21)10-13-9-18(27)25-19-14(13)5-4-6-15(19)22/h2-9,11H,10H2,1H3,(H,25,27)
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n/an/an/an/a 1.50E+4n/an/an/an/a



Kalypsys, Inc

Curated by ChEMBL


Assay Description
Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after ...


J Med Chem 53: 7739-55 (2010)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM50348732
PNG
(CHEMBL1801504)
Show SMILES Fc1ccc2c(Cn3c(nc4nccnc34)C3CCC3)cc(=O)[nH]c2c1F
Show InChI InChI=1S/C19H15F2N5O/c20-13-5-4-12-11(8-14(27)24-16(12)15(13)21)9-26-18(10-2-1-3-10)25-17-19(26)23-7-6-22-17/h4-8,10H,1-3,9H2,(H,24,27)
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n/an/an/an/a 1.65E+4n/an/an/an/a



Kalypsys, Inc

Curated by ChEMBL


Assay Description
Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after ...


J Med Chem 53: 7739-55 (2010)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM50348745
PNG
(CHEMBL1801496)
Show SMILES Fc1ccc2c(Cn3c(nc4cnccc34)C3CCC3)cc(=O)[nH]c2c1F
Show InChI InChI=1S/C20H16F2N4O/c21-14-5-4-13-12(8-17(27)25-19(13)18(14)22)10-26-16-6-7-23-9-15(16)24-20(26)11-2-1-3-11/h4-9,11H,1-3,10H2,(H,25,27)
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n/an/an/an/a 2.10E+4n/an/an/an/a



Kalypsys, Inc

Curated by ChEMBL


Assay Description
Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after ...


J Med Chem 53: 7739-55 (2010)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM50348733
PNG
(CHEMBL1801060)
Show SMILES Fc1cccc2c(Cn3c(nc4nccnc34)C3CCC3)cc(=O)[nH]c12
Show InChI InChI=1S/C19H16FN5O/c20-14-6-2-5-13-12(9-15(26)23-16(13)14)10-25-18(11-3-1-4-11)24-17-19(25)22-8-7-21-17/h2,5-9,11H,1,3-4,10H2,(H,23,26)
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n/an/an/an/a 2.60E+4n/an/an/an/a



Kalypsys, Inc

Curated by ChEMBL


Assay Description
Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after ...


J Med Chem 53: 7739-55 (2010)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM29241
PNG
(quinolinone, 12)
Show SMILES Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
Show InChI InChI=1S/C21H15ClFN3O2S/c1-12-20(29-11-24-12)21(28)26(15-5-2-4-14(22)9-15)10-13-8-18(27)25-19-16(13)6-3-7-17(19)23/h2-9,11H,10H2,1H3,(H,25,27)
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n/an/an/an/a 2.60E+4n/an/an/an/a



Kalypsys Inc.



Assay Description
HEK293 cells (ATCC) were transiently transfected with recombinant NOS and grown. Cells were trypsinized, resuspended to 5 00,000 cells/mL, and plated...


J Med Chem 52: 3047-62 (2009)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM29267
PNG
(quinolinone, 37)
Show SMILES Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2cc(F)ccc12)c1cccc(Cl)c1
Show InChI InChI=1S/C21H15ClFN3O2S/c1-12-20(29-11-24-12)21(28)26(16-4-2-3-14(22)8-16)10-13-7-19(27)25-18-9-15(23)5-6-17(13)18/h2-9,11H,10H2,1H3,(H,25,27)
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n/an/an/an/a 3.30E+4n/an/an/an/a



Kalypsys Inc.



Assay Description
HEK293 cells (ATCC) were transiently transfected with recombinant NOS and grown. Cells were trypsinized, resuspended to 5 00,000 cells/mL, and plated...


J Med Chem 52: 3047-62 (2009)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM29266
PNG
(isoquinoline N-oxide, 47)
Show SMILES Cc1ncsc1C(=O)N(Cc1c[n+]([O-])cc2c(F)c(F)ccc12)c1cccc(Cl)c1
Show InChI InChI=1S/C21H14ClF2N3O2S/c1-12-20(30-11-25-12)21(28)27(15-4-2-3-14(22)7-15)9-13-8-26(29)10-17-16(13)5-6-18(23)19(17)24/h2-8,10-11H,9H2,1H3
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n/an/an/an/a 3.40E+4n/an/an/an/a



Kalypsys Inc.



Assay Description
HEK293 cells (ATCC) were transiently transfected with recombinant NOS and grown. Cells were trypsinized, resuspended to 5 00,000 cells/mL, and plated...


J Med Chem 52: 3047-62 (2009)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM29274
PNG
(quinolinone, 44)
Show SMILES Cc1ncsc1C(=O)N(Cc1c(F)c(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
Show InChI InChI=1S/C21H14ClF2N3O2S/c1-11-19(30-10-25-11)21(29)27(13-5-2-4-12(22)8-13)9-15-14-6-3-7-16(23)18(14)26-20(28)17(15)24/h2-8,10H,9H2,1H3,(H,26,28)
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n/an/an/an/a 3.50E+4n/an/an/an/a



Kalypsys Inc.



Assay Description
HEK293 cells (ATCC) were transiently transfected with recombinant NOS and grown. Cells were trypsinized, resuspended to 5 00,000 cells/mL, and plated...


J Med Chem 52: 3047-62 (2009)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM29276
PNG
(isoquinoline, 46)
Show SMILES Cc1ncsc1C(=O)N(Cc1cncc2c(F)c(F)ccc12)c1cccc(Cl)c1
Show InChI InChI=1S/C21H14ClF2N3OS/c1-12-20(29-11-26-12)21(28)27(15-4-2-3-14(22)7-15)10-13-8-25-9-17-16(13)5-6-18(23)19(17)24/h2-9,11H,10H2,1H3
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n/an/an/an/a 3.70E+4n/an/an/an/a



Kalypsys Inc.



Assay Description
HEK293 cells (ATCC) were transiently transfected with recombinant NOS and grown. Cells were trypsinized, resuspended to 5 00,000 cells/mL, and plated...


J Med Chem 52: 3047-62 (2009)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM50348710
PNG
(CHEMBL1801506)
Show SMILES CC(C)Cc1nc2nccnc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
Show InChI InChI=1S/C19H17F2N5O/c1-10(2)7-14-24-18-19(23-6-5-22-18)26(14)9-11-8-15(27)25-17-12(11)3-4-13(20)16(17)21/h3-6,8,10H,7,9H2,1-2H3,(H,25,27)
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n/an/an/an/a 3.90E+4n/an/an/an/a



Kalypsys, Inc

Curated by ChEMBL


Assay Description
Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after ...


J Med Chem 53: 7739-55 (2010)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM29250
PNG
(quinolinone, 21)
Show SMILES Cc1ccncc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
Show InChI InChI=1S/C23H17ClFN3O2/c1-14-8-9-26-12-19(14)23(30)28(17-5-2-4-16(24)11-17)13-15-10-21(29)27-22-18(15)6-3-7-20(22)25/h2-12H,13H2,1H3,(H,27,29)
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n/an/an/an/a 4.10E+4n/an/an/an/a



Kalypsys Inc.



Assay Description
HEK293 cells (ATCC) were transiently transfected with recombinant NOS and grown. Cells were trypsinized, resuspended to 5 00,000 cells/mL, and plated...


J Med Chem 52: 3047-62 (2009)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM29236
PNG
(quinolinone, 7)
Show SMILES O=C(N(Cc1cc(=O)[nH]c2ccccc12)c1ccccc1)c1ccco1
Show InChI InChI=1S/C21H16N2O3/c24-20-13-15(17-9-4-5-10-18(17)22-20)14-23(16-7-2-1-3-8-16)21(25)19-11-6-12-26-19/h1-13H,14H2,(H,22,24)
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n/an/an/an/a>1.00E+5n/an/an/an/a



Kalypsys Inc.



Assay Description
HEK293 cells (ATCC) were transiently transfected with recombinant NOS and grown. Cells were trypsinized, resuspended to 5 00,000 cells/mL, and plated...


J Med Chem 52: 3047-62 (2009)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM29237
PNG
(quinolinone, 8)
Show SMILES Fc1cccc2c(CN(C(=O)c3ccco3)c3ccccc3)cc(=O)[nH]c12
Show InChI InChI=1S/C21H15FN2O3/c22-17-9-4-8-16-14(12-19(25)23-20(16)17)13-24(15-6-2-1-3-7-15)21(26)18-10-5-11-27-18/h1-12H,13H2,(H,23,25)
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n/an/an/an/a>1.00E+5n/an/an/an/a



Kalypsys Inc.



Assay Description
HEK293 cells (ATCC) were transiently transfected with recombinant NOS and grown. Cells were trypsinized, resuspended to 5 00,000 cells/mL, and plated...


J Med Chem 52: 3047-62 (2009)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM29238
PNG
(quinolinone, 9)
Show SMILES Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccccc1
Show InChI InChI=1S/C21H17N3O2S/c1-14-20(27-13-22-14)21(26)24(16-7-3-2-4-8-16)12-15-11-19(25)23-18-10-6-5-9-17(15)18/h2-11,13H,12H2,1H3,(H,23,25)
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n/an/an/an/a>1.00E+5n/an/an/an/a



Kalypsys Inc.



Assay Description
HEK293 cells (ATCC) were transiently transfected with recombinant NOS and grown. Cells were trypsinized, resuspended to 5 00,000 cells/mL, and plated...


J Med Chem 52: 3047-62 (2009)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM29239
PNG
(quinolinone, 10)
Show SMILES Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1ccccc1
Show InChI InChI=1S/C21H16FN3O2S/c1-13-20(28-12-23-13)21(27)25(15-6-3-2-4-7-15)11-14-10-18(26)24-19-16(14)8-5-9-17(19)22/h2-10,12H,11H2,1H3,(H,24,26)
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n/an/an/an/a>1.00E+5n/an/an/an/a



Kalypsys Inc.



Assay Description
HEK293 cells (ATCC) were transiently transfected with recombinant NOS and grown. Cells were trypsinized, resuspended to 5 00,000 cells/mL, and plated...


J Med Chem 52: 3047-62 (2009)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM29240
PNG
(quinolinone, 11)
Show SMILES Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1ccccc1Cl
Show InChI InChI=1S/C21H15ClFN3O2S/c1-12-20(29-11-24-12)21(28)26(17-8-3-2-6-15(17)22)10-13-9-18(27)25-19-14(13)5-4-7-16(19)23/h2-9,11H,10H2,1H3,(H,25,27)
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n/an/an/an/a>1.00E+5n/an/an/an/a



Kalypsys Inc.



Assay Description
HEK293 cells (ATCC) were transiently transfected with recombinant NOS and grown. Cells were trypsinized, resuspended to 5 00,000 cells/mL, and plated...


J Med Chem 52: 3047-62 (2009)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM29242
PNG
(quinolinone, 13)
Show SMILES Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H15ClFN3O2S/c1-12-20(29-11-24-12)21(28)26(15-7-5-14(22)6-8-15)10-13-9-18(27)25-19-16(13)3-2-4-17(19)23/h2-9,11H,10H2,1H3,(H,25,27)
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n/an/an/an/a>1.00E+5n/an/an/an/a



Kalypsys Inc.



Assay Description
HEK293 cells (ATCC) were transiently transfected with recombinant NOS and grown. Cells were trypsinized, resuspended to 5 00,000 cells/mL, and plated...


J Med Chem 52: 3047-62 (2009)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM29244
PNG
(quinolinone, 15)
Show SMILES Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(c1)C#N
Show InChI InChI=1S/C22H15FN4O2S/c1-13-21(30-12-25-13)22(29)27(16-5-2-4-14(8-16)10-24)11-15-9-19(28)26-20-17(15)6-3-7-18(20)23/h2-9,12H,11H2,1H3,(H,26,28)
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n/an/an/an/a>1.00E+5n/an/an/an/a



Kalypsys Inc.



Assay Description
HEK293 cells (ATCC) were transiently transfected with recombinant NOS and grown. Cells were trypsinized, resuspended to 5 00,000 cells/mL, and plated...


J Med Chem 52: 3047-62 (2009)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM29245
PNG
(quinolinone, 16)
Show SMILES Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(C)c1
Show InChI InChI=1S/C22H18FN3O2S/c1-13-5-3-6-16(9-13)26(22(28)21-14(2)24-12-29-21)11-15-10-19(27)25-20-17(15)7-4-8-18(20)23/h3-10,12H,11H2,1-2H3,(H,25,27)
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n/an/an/an/a>1.00E+5n/an/an/an/a



Kalypsys Inc.



Assay Description
HEK293 cells (ATCC) were transiently transfected with recombinant NOS and grown. Cells were trypsinized, resuspended to 5 00,000 cells/mL, and plated...


J Med Chem 52: 3047-62 (2009)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM29246
PNG
(quinolinone, 17)
Show SMILES COc1cccc(c1)N(Cc1cc(=O)[nH]c2c(F)cccc12)C(=O)c1scnc1C
Show InChI InChI=1S/C22H18FN3O3S/c1-13-21(30-12-24-13)22(28)26(15-5-3-6-16(10-15)29-2)11-14-9-19(27)25-20-17(14)7-4-8-18(20)23/h3-10,12H,11H2,1-2H3,(H,25,27)
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n/an/an/an/a>1.00E+5n/an/an/an/a



Kalypsys Inc.



Assay Description
HEK293 cells (ATCC) were transiently transfected with recombinant NOS and grown. Cells were trypsinized, resuspended to 5 00,000 cells/mL, and plated...


J Med Chem 52: 3047-62 (2009)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM29247
PNG
(quinolinone, 18)
Show SMILES Fc1cccc2c(CN(C(=O)c3cncs3)c3cccc(Cl)c3)cc(=O)[nH]c12
Show InChI InChI=1S/C20H13ClFN3O2S/c21-13-3-1-4-14(8-13)25(20(27)17-9-23-11-28-17)10-12-7-18(26)24-19-15(12)5-2-6-16(19)22/h1-9,11H,10H2,(H,24,26)
PDB
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n/an/an/an/a>1.00E+5n/an/an/an/a



Kalypsys Inc.



Assay Description
HEK293 cells (ATCC) were transiently transfected with recombinant NOS and grown. Cells were trypsinized, resuspended to 5 00,000 cells/mL, and plated...


J Med Chem 52: 3047-62 (2009)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM29248
PNG
(quinolinone, 19)
Show SMILES Cc1ncccc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
Show InChI InChI=1S/C23H17ClFN3O2/c1-14-18(8-4-10-26-14)23(30)28(17-6-2-5-16(24)12-17)13-15-11-21(29)27-22-19(15)7-3-9-20(22)25/h2-12H,13H2,1H3,(H,27,29)
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n/an/an/an/a>1.00E+5n/an/an/an/a



Kalypsys Inc.



Assay Description
HEK293 cells (ATCC) were transiently transfected with recombinant NOS and grown. Cells were trypsinized, resuspended to 5 00,000 cells/mL, and plated...


J Med Chem 52: 3047-62 (2009)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM29251
PNG
(quinolinone, 22)
Show SMILES Cc1cccnc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
Show InChI InChI=1S/C23H17ClFN3O2/c1-14-5-4-10-26-21(14)23(30)28(17-7-2-6-16(24)12-17)13-15-11-20(29)27-22-18(15)8-3-9-19(22)25/h2-12H,13H2,1H3,(H,27,29)
PDB
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n/an/an/an/a>1.00E+5n/an/an/an/a



Kalypsys Inc.



Assay Description
HEK293 cells (ATCC) were transiently transfected with recombinant NOS and grown. Cells were trypsinized, resuspended to 5 00,000 cells/mL, and plated...


J Med Chem 52: 3047-62 (2009)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM29254
PNG
(quinolinone, 25)
Show SMILES Fc1cccc2c(CN(C(=O)C3CCCC3)c3cccc(Cl)c3)cc(=O)[nH]c12
Show InChI InChI=1S/C22H20ClFN2O2/c23-16-7-3-8-17(12-16)26(22(28)14-5-1-2-6-14)13-15-11-20(27)25-21-18(15)9-4-10-19(21)24/h3-4,7-12,14H,1-2,5-6,13H2,(H,25,27)
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n/an/an/an/a>1.00E+5n/an/an/an/a



Kalypsys Inc.



Assay Description
HEK293 cells (ATCC) were transiently transfected with recombinant NOS and grown. Cells were trypsinized, resuspended to 5 00,000 cells/mL, and plated...


J Med Chem 52: 3047-62 (2009)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM29255
PNG
(quinolinone, 26)
Show SMILES CC(C)C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
Show InChI InChI=1S/C20H18ClFN2O2/c1-12(2)20(26)24(15-6-3-5-14(21)10-15)11-13-9-18(25)23-19-16(13)7-4-8-17(19)22/h3-10,12H,11H2,1-2H3,(H,23,25)
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n/an/an/an/a>1.00E+5n/an/an/an/a



Kalypsys Inc.



Assay Description
HEK293 cells (ATCC) were transiently transfected with recombinant NOS and grown. Cells were trypsinized, resuspended to 5 00,000 cells/mL, and plated...


J Med Chem 52: 3047-62 (2009)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM29265
PNG
(quinolinone, 35)
Show SMILES Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1cccc(Cl)c1
Show InChI InChI=1S/C21H16ClN3O2S/c1-13-20(28-12-23-13)21(27)25(16-6-4-5-15(22)10-16)11-14-9-19(26)24-18-8-3-2-7-17(14)18/h2-10,12H,11H2,1H3,(H,24,26)
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n/an/an/an/a>1.00E+5n/an/an/an/a



Kalypsys Inc.



Assay Description
HEK293 cells (ATCC) were transiently transfected with recombinant NOS and grown. Cells were trypsinized, resuspended to 5 00,000 cells/mL, and plated...


J Med Chem 52: 3047-62 (2009)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM29261
PNG
(quinolinone, 36)
Show SMILES Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(Cl)cccc12)c1cccc(Cl)c1
Show InChI InChI=1S/C21H15Cl2N3O2S/c1-12-20(29-11-24-12)21(28)26(15-5-2-4-14(22)9-15)10-13-8-18(27)25-19-16(13)6-3-7-17(19)23/h2-9,11H,10H2,1H3,(H,25,27)
PDB
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n/an/an/an/a>1.00E+5n/an/an/an/a



Kalypsys Inc.



Assay Description
HEK293 cells (ATCC) were transiently transfected with recombinant NOS and grown. Cells were trypsinized, resuspended to 5 00,000 cells/mL, and plated...


J Med Chem 52: 3047-62 (2009)

More data for this
Ligand-Target Pair
Nitric-oxide synthase (endothelial and brain)


(Homo sapiens (human))
BDBM29268
PNG
(quinolinone, 38)
Show SMILES Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2ccc(F)cc12)c1cccc(Cl)c1
Show InChI InChI=1S/C21H15ClFN3O2S/c1-12-20(29-11-24-12)21(28)26(16-4-2-3-14(22)8-16)10-13-7-19(27)25-18-6-5-15(23)9-17(13)18/h2-9,11H,10H2,1H3,(H,25,27)
PDB
MMDB

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n/an/an/an/a>1.00E+5n/an/an/an/a



Kalypsys Inc.



Assay Description
HEK293 cells (ATCC) were transiently transfected with recombinant NOS and grown. Cells were trypsinized, resuspended to 5 00,000 cells/mL, and plated...


J Med Chem 52: 3047-62 (2009)

More data for this
Ligand-Target Pair
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