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Compile Data Set for Download or QSAR

Found 479 hits with Last Name = 'bonnefous' and Initial = 'c'   
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
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50084948
PNG
(CHEMBL195515 | GW7604)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(\C=C\C(O)=O)cc1)c1ccccc1
Show InChI InChI=1S/C25H22O3/c1-2-23(19-6-4-3-5-7-19)25(21-13-15-22(26)16-14-21)20-11-8-18(9-12-20)10-17-24(27)28/h3-17,26H,2H2,1H3,(H,27,28)/b17-10+,25-23+
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n/an/a 3n/an/an/an/an/an/a



Seragon Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from estrogen receptor-beta (unknown origin) by scintillation counting analysis


J Med Chem 58: 4888-904 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00054
BindingDB Entry DOI: 10.7270/Q29W0H7Q
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50363262
PNG
(CHEMBL1944717)
Show SMILES Fc1ccc2c(CN(c3cccc(Cl)c3)c3cnccn3)cc(=O)[nH]c2c1F
Show InChI InChI=1S/C20H13ClF2N4O/c21-13-2-1-3-14(9-13)27(17-10-24-6-7-25-17)11-12-8-18(28)26-20-15(12)4-5-16(22)19(20)23/h1-10H,11H2,(H,26,28)
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n/an/a 5n/an/an/an/an/an/a



Afraxis

Curated by ChEMBL


Assay Description
Inhibition of mouse iNOS


Bioorg Med Chem Lett 22: 1237-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.073
BindingDB Entry DOI: 10.7270/Q26W9BJ5
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50363262
PNG
(CHEMBL1944717)
Show SMILES Fc1ccc2c(CN(c3cccc(Cl)c3)c3cnccn3)cc(=O)[nH]c2c1F
Show InChI InChI=1S/C20H13ClF2N4O/c21-13-2-1-3-14(9-13)27(17-10-24-6-7-25-17)11-12-8-18(28)26-20-15(12)4-5-16(22)19(20)23/h1-10H,11H2,(H,26,28)
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Afraxis

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay


Bioorg Med Chem Lett 22: 1237-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.073
BindingDB Entry DOI: 10.7270/Q26W9BJ5
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50122758
PNG
(2-methyl-4-(pyridin-3-ylethynyl)thiazole | 3-(2-(2...)
Show SMILES Cc1nc(cs1)C#Cc1cccnc1
Show InChI InChI=1S/C11H8N2S/c1-9-13-11(8-14-9)5-4-10-3-2-6-12-7-10/h2-3,6-8H,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant metabotropic glutamate receptor 5 (mGlu5) in Ltk cells determined using fluorescence detection met...


Bioorg Med Chem Lett 15: 1197-200 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.078
BindingDB Entry DOI: 10.7270/Q28G8K6P
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50161033
PNG
(3-Amino-6-chloro-pyrazine-2-carboxylic acid (6-met...)
Show SMILES Cc1cccc(NC(=O)c2nc(Cl)cnc2N)n1
Show InChI InChI=1S/C11H10ClN5O/c1-6-3-2-4-8(15-6)17-11(18)9-10(13)14-5-7(12)16-9/h2-5H,1H3,(H2,13,14)(H,15,17,18)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant metabotropic glutamate receptor 5 (mGlu5) in Ltk cells determined using fluorescence detection met...


Bioorg Med Chem Lett 15: 1197-200 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.078
BindingDB Entry DOI: 10.7270/Q28G8K6P
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50084948
PNG
(CHEMBL195515 | GW7604)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(\C=C\C(O)=O)cc1)c1ccccc1
Show InChI InChI=1S/C25H22O3/c1-2-23(19-6-4-3-5-7-19)25(21-13-15-22(26)16-14-21)20-11-8-18(9-12-20)10-17-24(27)28/h3-17,26H,2H2,1H3,(H,27,28)/b17-10+,25-23+
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Seragon Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from estrogen receptor-alpha (unknown origin) by scintillation counting analysis


J Med Chem 58: 4888-904 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00054
BindingDB Entry DOI: 10.7270/Q29W0H7Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50090462
PNG
(CHEMBL3581693)
Show SMILES CC\C(=C(\c1ccc(\C=C\C(O)=O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
Show InChI InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+
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n/an/a 6.10n/an/an/an/an/an/a



Seragon Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from estrogen receptor-alpha (unknown origin) by scintillation counting analysis


J Med Chem 58: 4888-904 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00054
BindingDB Entry DOI: 10.7270/Q29W0H7Q
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50161019
PNG
(3-Hydroxy-6-methyl-pyridine-2-carboxylic acid (6-m...)
Show SMILES Cc1cccc(NC(=O)c2nc(C)ccc2O)n1
Show InChI InChI=1S/C13H13N3O2/c1-8-4-3-5-11(14-8)16-13(18)12-10(17)7-6-9(2)15-12/h3-7,17H,1-2H3,(H,14,16,18)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant metabotropic glutamate receptor 5 (mGlu5) in Ltk cells determined using fluorescence detection met...


Bioorg Med Chem Lett 15: 1197-200 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.078
BindingDB Entry DOI: 10.7270/Q28G8K6P
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50161019
PNG
(3-Hydroxy-6-methyl-pyridine-2-carboxylic acid (6-m...)
Show SMILES Cc1cccc(NC(=O)c2nc(C)ccc2O)n1
Show InChI InChI=1S/C13H13N3O2/c1-8-4-3-5-11(14-8)16-13(18)12-10(17)7-6-9(2)15-12/h3-7,17H,1-2H3,(H,14,16,18)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection


Bioorg Med Chem Lett 15: 4350-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.059
BindingDB Entry DOI: 10.7270/Q2QZ29H0
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50161023
PNG
(3-Amino-6-methyl-pyrazine-2-carboxylic acid (6-met...)
Show SMILES Cc1cccc(NC(=O)c2nc(C)cnc2N)n1
Show InChI InChI=1S/C12H13N5O/c1-7-4-3-5-9(15-7)17-12(18)10-11(13)14-6-8(2)16-10/h3-6H,1-2H3,(H2,13,14)(H,15,17,18)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant metabotropic glutamate receptor 5 (mGlu5) in Ltk cells determined using fluorescence detection met...


Bioorg Med Chem Lett 15: 1197-200 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.078
BindingDB Entry DOI: 10.7270/Q28G8K6P
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50090462
PNG
(CHEMBL3581693)
Show SMILES CC\C(=C(\c1ccc(\C=C\C(O)=O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
Show InChI InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+
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Seragon Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from estrogen receptor-beta (unknown origin) by scintillation counting analysis


J Med Chem 58: 4888-904 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00054
BindingDB Entry DOI: 10.7270/Q29W0H7Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50363270
PNG
(CHEMBL1944884)
Show SMILES Cc1ccccc1CN(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cnccn1
Show InChI InChI=1S/C22H18F2N4O/c1-14-4-2-3-5-15(14)12-28(19-11-25-8-9-26-19)13-16-10-20(29)27-22-17(16)6-7-18(23)21(22)24/h2-11H,12-13H2,1H3,(H,27,29)
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Afraxis

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay


Bioorg Med Chem Lett 22: 1237-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.073
BindingDB Entry DOI: 10.7270/Q26W9BJ5
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(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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Kalypsys, Inc

Curated by ChEMBL


Assay Description
Inhibition of human iNOS


J Med Chem 53: 7739-55 (2010)


Article DOI: 10.1021/jm100828n
BindingDB Entry DOI: 10.7270/Q29Z9584
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50363277
PNG
(CHEMBL1945066)
Show SMILES Cn1ncc2c(ncnc12)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1
Show InChI InChI=1S/C22H15ClF2N6O/c1-30-21-16(9-28-30)22(27-11-26-21)31(14-4-2-3-13(23)8-14)10-12-7-18(32)29-20-15(12)5-6-17(24)19(20)25/h2-9,11H,10H2,1H3,(H,29,32)
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Afraxis

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay


Bioorg Med Chem Lett 22: 1237-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.073
BindingDB Entry DOI: 10.7270/Q26W9BJ5
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50161013
PNG
(3-Amino-6-chloro-pyrazine-2-carboxylic acid pyridi...)
Show SMILES Nc1ncc(Cl)nc1C(=O)Nc1ccccn1
Show InChI InChI=1S/C10H8ClN5O/c11-6-5-14-9(12)8(15-6)10(17)16-7-3-1-2-4-13-7/h1-5H,(H2,12,14)(H,13,16,17)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant metabotropic glutamate receptor 5 (mGlu5) in Ltk cells determined using fluorescence detection met...


Bioorg Med Chem Lett 15: 1197-200 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.078
BindingDB Entry DOI: 10.7270/Q28G8K6P
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50161022
PNG
(6-Methyl-3-(pyridin-3-ylamino)-pyridine-2-carboxyl...)
Show SMILES Cc1cccc(NC(=O)c2nc(C)ccc2Nc2cccnc2)n1
Show InChI InChI=1S/C18H17N5O/c1-12-5-3-7-16(20-12)23-18(24)17-15(9-8-13(2)21-17)22-14-6-4-10-19-11-14/h3-11,22H,1-2H3,(H,20,23,24)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant metabotropic glutamate receptor 5 (mGlu5) in Ltk cells determined using fluorescence detection met...


Bioorg Med Chem Lett 15: 1197-200 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.078
BindingDB Entry DOI: 10.7270/Q28G8K6P
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50363262
PNG
(CHEMBL1944717)
Show SMILES Fc1ccc2c(CN(c3cccc(Cl)c3)c3cnccn3)cc(=O)[nH]c2c1F
Show InChI InChI=1S/C20H13ClF2N4O/c21-13-2-1-3-14(9-13)27(17-10-24-6-7-25-17)11-12-8-18(28)26-20-15(12)4-5-16(22)19(20)23/h1-10H,11H2,(H,26,28)
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Afraxis

Curated by ChEMBL


Assay Description
Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay


Bioorg Med Chem Lett 22: 1237-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.073
BindingDB Entry DOI: 10.7270/Q26W9BJ5
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50363269
PNG
(CHEMBL1944724)
Show SMILES Fc1ccccc1CN(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cnccn1
Show InChI InChI=1S/C21H15F3N4O/c22-16-4-2-1-3-13(16)11-28(18-10-25-7-8-26-18)12-14-9-19(29)27-21-15(14)5-6-17(23)20(21)24/h1-10H,11-12H2,(H,27,29)
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Afraxis

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay


Bioorg Med Chem Lett 22: 1237-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.073
BindingDB Entry DOI: 10.7270/Q26W9BJ5
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50171050
PNG
((5-Ethoxy-[3,3']bipyridinyl-6-yl)-(6-methyl-pyridi...)
Show SMILES CCOc1cc(cnc1Nc1cccc(C)n1)-c1cccnc1
Show InChI InChI=1S/C18H18N4O/c1-3-23-16-10-15(14-7-5-9-19-11-14)12-20-18(16)22-17-8-4-6-13(2)21-17/h4-12H,3H2,1-2H3,(H,20,21,22)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection


Bioorg Med Chem Lett 15: 4350-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.059
BindingDB Entry DOI: 10.7270/Q2QZ29H0
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50161024
PNG
(3-Amino-6-bromo-pyrazine-2-carboxylic acid pyridin...)
Show SMILES Nc1ncc(Br)nc1C(=O)Nc1ccccn1
Show InChI InChI=1S/C10H8BrN5O/c11-6-5-14-9(12)8(15-6)10(17)16-7-3-1-2-4-13-7/h1-5H,(H2,12,14)(H,13,16,17)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant metabotropic glutamate receptor 5 (mGlu5) in Ltk cells determined using fluorescence detection met...


Bioorg Med Chem Lett 15: 1197-200 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.078
BindingDB Entry DOI: 10.7270/Q28G8K6P
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50363266
PNG
(CHEMBL1944721)
Show SMILES Fc1ccc2c(CN(Cc3ccccc3Cl)c3cnccn3)cc(=O)[nH]c2c1F
Show InChI InChI=1S/C21H15ClF2N4O/c22-16-4-2-1-3-13(16)11-28(18-10-25-7-8-26-18)12-14-9-19(29)27-21-15(14)5-6-17(23)20(21)24/h1-10H,11-12H2,(H,27,29)
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Afraxis

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay


Bioorg Med Chem Lett 22: 1237-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.073
BindingDB Entry DOI: 10.7270/Q26W9BJ5
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50363263
PNG
(CHEMBL1944718)
Show SMILES Fc1ccc2c(CN(c3cccc(Cl)c3)c3ncccn3)cc(=O)[nH]c2c1F
Show InChI InChI=1S/C20H13ClF2N4O/c21-13-3-1-4-14(10-13)27(20-24-7-2-8-25-20)11-12-9-17(28)26-19-15(12)5-6-16(22)18(19)23/h1-10H,11H2,(H,26,28)
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Afraxis

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay


Bioorg Med Chem Lett 22: 1237-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.073
BindingDB Entry DOI: 10.7270/Q26W9BJ5
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50363265
PNG
(CHEMBL1944720)
Show SMILES Fc1ccc2c(CN(Cc3ccccc3)c3cnccn3)cc(=O)[nH]c2c1F
Show InChI InChI=1S/C21H16F2N4O/c22-17-7-6-16-15(10-19(28)26-21(16)20(17)23)13-27(18-11-24-8-9-25-18)12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,26,28)
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Afraxis

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay


Bioorg Med Chem Lett 22: 1237-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.073
BindingDB Entry DOI: 10.7270/Q26W9BJ5
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50363261
PNG
(CHEMBL1944716)
Show SMILES Fc1ccc2c(CN(c3cccc(Cl)c3)c3ccncn3)cc(=O)[nH]c2c1F
Show InChI InChI=1S/C20H13ClF2N4O/c21-13-2-1-3-14(9-13)27(17-6-7-24-11-25-17)10-12-8-18(28)26-20-15(12)4-5-16(22)19(20)23/h1-9,11H,10H2,(H,26,28)
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Afraxis

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay


Bioorg Med Chem Lett 22: 1237-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.073
BindingDB Entry DOI: 10.7270/Q26W9BJ5
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50363281
PNG
(CHEMBL1945068)
Show SMILES [O-][n+]1cc(CN(c2cccc(Cl)c2)c2ncccn2)c2ccc(F)c(F)c2c1
Show InChI InChI=1S/C20H13ClF2N4O/c21-14-3-1-4-15(9-14)27(20-24-7-2-8-25-20)11-13-10-26(28)12-17-16(13)5-6-18(22)19(17)23/h1-10,12H,11H2
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Afraxis

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay


Bioorg Med Chem Lett 22: 1237-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.073
BindingDB Entry DOI: 10.7270/Q26W9BJ5
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50171075
PNG
((5-Chloro-3-ethoxy-pyridin-2-yl)-(6-methyl-pyridin...)
Show SMILES CCOc1cc(Cl)cnc1Nc1cccc(C)n1
Show InChI InChI=1S/C13H14ClN3O/c1-3-18-11-7-10(14)8-15-13(11)17-12-6-4-5-9(2)16-12/h4-8H,3H2,1-2H3,(H,15,16,17)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection


Bioorg Med Chem Lett 15: 4350-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.059
BindingDB Entry DOI: 10.7270/Q2QZ29H0
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50171065
PNG
(CHEMBL366242 | [3-Ethoxy-5-(pyridin-3-yloxy)-pyrid...)
Show SMILES CCOc1cc(Oc2cccnc2)cnc1Nc1cccc(C)n1
Show InChI InChI=1S/C18H18N4O2/c1-3-23-16-10-15(24-14-7-5-9-19-11-14)12-20-18(16)22-17-8-4-6-13(2)21-17/h4-12H,3H2,1-2H3,(H,20,21,22)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection


Bioorg Med Chem Lett 15: 4350-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.059
BindingDB Entry DOI: 10.7270/Q2QZ29H0
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50169743
PNG
((13S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pe...)
Show SMILES C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(O)ccc31 |r|
Show InChI InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1
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Seragon Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from estrogen receptor-beta (unknown origin) by scintillation counting analysis


J Med Chem 58: 4888-904 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00054
BindingDB Entry DOI: 10.7270/Q29W0H7Q
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50161020
PNG
(6-Bromo-pyridine-2-carboxylic acid (6-methyl-pyrid...)
Show SMILES Cc1cccc(NC(=O)c2cccc(Br)n2)n1
Show InChI InChI=1S/C12H10BrN3O/c1-8-4-2-7-11(14-8)16-12(17)9-5-3-6-10(13)15-9/h2-7H,1H3,(H,14,16,17)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant metabotropic glutamate receptor 5 (mGlu5) in Ltk cells determined using fluorescence detection met...


Bioorg Med Chem Lett 15: 1197-200 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.078
BindingDB Entry DOI: 10.7270/Q28G8K6P
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50161029
PNG
(3-Amino-6-methyl-pyridine-2-carboxylic acid (6-met...)
Show SMILES Cc1cccc(NC(=O)c2nc(C)ccc2N)n1
Show InChI InChI=1S/C13H14N4O/c1-8-4-3-5-11(15-8)17-13(18)12-10(14)7-6-9(2)16-12/h3-7H,14H2,1-2H3,(H,15,17,18)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant metabotropic glutamate receptor 5 (mGlu5) in Ltk cells determined using fluorescence detection met...


Bioorg Med Chem Lett 15: 1197-200 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.078
BindingDB Entry DOI: 10.7270/Q28G8K6P
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50161030
PNG
(3-Amino-6-chloro-5-isopropylamino-pyrazine-2-carbo...)
Show SMILES CC(C)Nc1nc(N)c(nc1Cl)C(=O)Nc1ccccn1
Show InChI InChI=1S/C13H15ClN6O/c1-7(2)17-12-10(14)19-9(11(15)20-12)13(21)18-8-5-3-4-6-16-8/h3-7H,1-2H3,(H3,15,17,20)(H,16,18,21)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant metabotropic glutamate receptor 5 (mGlu5) in Ltk cells determined using fluorescence detection met...


Bioorg Med Chem Lett 15: 1197-200 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.078
BindingDB Entry DOI: 10.7270/Q28G8K6P
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50169743
PNG
((13S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pe...)
Show SMILES C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(O)ccc31 |r|
Show InChI InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1
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Seragon Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from estrogen receptor-alpha (unknown origin) by scintillation counting analysis


J Med Chem 58: 4888-904 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00054
BindingDB Entry DOI: 10.7270/Q29W0H7Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50363279
PNG
(CHEMBL1944890)
Show SMILES CN(C)c1cc(ncn1)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1
Show InChI InChI=1S/C22H18ClF2N5O/c1-29(2)18-10-19(27-12-26-18)30(15-5-3-4-14(23)9-15)11-13-8-20(31)28-22-16(13)6-7-17(24)21(22)25/h3-10,12H,11H2,1-2H3,(H,28,31)
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Afraxis

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay


Bioorg Med Chem Lett 22: 1237-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.073
BindingDB Entry DOI: 10.7270/Q26W9BJ5
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50161031
PNG
(3-Amino-6-methyl-pyrazine-2-carboxylic acid pyridi...)
Show SMILES Cc1cnc(N)c(n1)C(=O)Nc1ccccn1
Show InChI InChI=1S/C11H11N5O/c1-7-6-14-10(12)9(15-7)11(17)16-8-4-2-3-5-13-8/h2-6H,1H3,(H2,12,14)(H,13,16,17)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant metabotropic glutamate receptor 5 (mGlu5) in Ltk cells determined using fluorescence detection met...


Bioorg Med Chem Lett 15: 1197-200 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.078
BindingDB Entry DOI: 10.7270/Q28G8K6P
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50363258
PNG
(CHEMBL1944712)
Show SMILES Fc1ccc2c(CN(c3cccc(Cl)c3)c3ccccn3)cc(=O)[nH]c2c1F
Show InChI InChI=1S/C21H14ClF2N3O/c22-14-4-3-5-15(11-14)27(18-6-1-2-9-25-18)12-13-10-19(28)26-21-16(13)7-8-17(23)20(21)24/h1-11H,12H2,(H,26,28)
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Afraxis

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay


Bioorg Med Chem Lett 22: 1237-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.073
BindingDB Entry DOI: 10.7270/Q26W9BJ5
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50161014
PNG
(6-Methyl-pyridine-2-carboxylic acid (6-methyl-pyri...)
Show SMILES Cc1cccc(NC(=O)c2cccc(C)n2)n1
Show InChI InChI=1S/C13H13N3O/c1-9-5-3-7-11(14-9)13(17)16-12-8-4-6-10(2)15-12/h3-8H,1-2H3,(H,15,16,17)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant metabotropic glutamate receptor 5 (mGlu5) in Ltk cells determined using fluorescence detection met...


Bioorg Med Chem Lett 15: 1197-200 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.078
BindingDB Entry DOI: 10.7270/Q28G8K6P
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50363272
PNG
(CHEMBL1944886)
Show SMILES Cc1nccc(n1)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1
Show InChI InChI=1S/C21H15ClF2N4O/c1-12-25-8-7-18(26-12)28(15-4-2-3-14(22)10-15)11-13-9-19(29)27-21-16(13)5-6-17(23)20(21)24/h2-10H,11H2,1H3,(H,27,29)
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Afraxis

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay


Bioorg Med Chem Lett 22: 1237-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.073
BindingDB Entry DOI: 10.7270/Q26W9BJ5
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50171052
PNG
((3-Ethoxy-5-pyrimidin-5-yl-pyridin-2-yl)-(6-methyl...)
Show SMILES CCOc1cc(cnc1Nc1cccc(C)n1)-c1cncnc1
Show InChI InChI=1S/C17H17N5O/c1-3-23-15-7-13(14-8-18-11-19-9-14)10-20-17(15)22-16-6-4-5-12(2)21-16/h4-11H,3H2,1-2H3,(H,20,21,22)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection


Bioorg Med Chem Lett 15: 4350-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.059
BindingDB Entry DOI: 10.7270/Q2QZ29H0
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50171048
PNG
(2-[5-Ethoxy-6-(6-methyl-pyridin-2-ylamino)-pyridin...)
Show SMILES CCOc1cc(cnc1Nc1cccc(C)n1)-c1ccccc1C#N
Show InChI InChI=1S/C20H18N4O/c1-3-25-18-11-16(17-9-5-4-8-15(17)12-21)13-22-20(18)24-19-10-6-7-14(2)23-19/h4-11,13H,3H2,1-2H3,(H,22,23,24)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection


Bioorg Med Chem Lett 15: 4350-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.059
BindingDB Entry DOI: 10.7270/Q2QZ29H0
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50171055
PNG
((3-Ethoxy-pyridin-2-yl)-(6-methyl-pyridin-2-yl)-am...)
Show SMILES CCOc1cccnc1Nc1cccc(C)n1
Show InChI InChI=1S/C13H15N3O/c1-3-17-11-7-5-9-14-13(11)16-12-8-4-6-10(2)15-12/h4-9H,3H2,1-2H3,(H,14,15,16)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection


Bioorg Med Chem Lett 15: 4350-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.059
BindingDB Entry DOI: 10.7270/Q2QZ29H0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM19442
PNG
(2-(4-methoxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)p...)
Show SMILES COc1ccc(cc1)-c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H29NO4S/c1-31-22-8-5-20(6-9-22)28-27(25-14-7-21(30)19-26(25)34-28)33-24-12-10-23(11-13-24)32-18-17-29-15-3-2-4-16-29/h5-14,19,30H,2-4,15-18H2,1H3
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n/an/a 42n/an/an/an/an/an/a



Seragon Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from estrogen receptor-alpha (unknown origin) by scintillation counting analysis


J Med Chem 58: 4888-904 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00054
BindingDB Entry DOI: 10.7270/Q29W0H7Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50363260
PNG
(CHEMBL1944715)
Show SMILES Fc1ccc2c(CN(c3cccc(Cl)c3)c3cccnn3)cc(=O)[nH]c2c1F
Show InChI InChI=1S/C20H13ClF2N4O/c21-13-3-1-4-14(10-13)27(17-5-2-8-24-26-17)11-12-9-18(28)25-20-15(12)6-7-16(22)19(20)23/h1-10H,11H2,(H,25,28)
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n/an/a 43n/an/an/an/an/an/a



Afraxis

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay


Bioorg Med Chem Lett 22: 1237-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.073
BindingDB Entry DOI: 10.7270/Q26W9BJ5
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50171051
PNG
((5-Ethoxy-4'-methyl-[3,3']bipyridinyl-6-yl)-(6-met...)
Show SMILES CCOc1cc(cnc1Nc1cccc(C)n1)-c1cnccc1C
Show InChI InChI=1S/C19H20N4O/c1-4-24-17-10-15(16-12-20-9-8-13(16)2)11-21-19(17)23-18-7-5-6-14(3)22-18/h5-12H,4H2,1-3H3,(H,21,22,23)
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n/an/a 45n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection


Bioorg Med Chem Lett 15: 4350-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.059
BindingDB Entry DOI: 10.7270/Q2QZ29H0
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50363270
PNG
(CHEMBL1944884)
Show SMILES Cc1ccccc1CN(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cnccn1
Show InChI InChI=1S/C22H18F2N4O/c1-14-4-2-3-5-15(14)12-28(19-11-25-8-9-26-19)13-16-10-20(29)27-22-17(16)6-7-18(23)21(22)24/h2-11H,12-13H2,1H3,(H,27,29)
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n/an/a 46n/an/an/an/an/an/a



Afraxis

Curated by ChEMBL


Assay Description
Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay


Bioorg Med Chem Lett 22: 1237-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.073
BindingDB Entry DOI: 10.7270/Q26W9BJ5
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50171073
PNG
(5-Ethoxy-6-(6-methyl-pyridin-2-ylamino)-nicotinoni...)
Show SMILES CCOc1cc(cnc1Nc1cccc(C)n1)C#N
Show InChI InChI=1S/C14H14N4O/c1-3-19-12-7-11(8-15)9-16-14(12)18-13-6-4-5-10(2)17-13/h4-7,9H,3H2,1-2H3,(H,16,17,18)
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n/an/a 46n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection


Bioorg Med Chem Lett 15: 4350-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.059
BindingDB Entry DOI: 10.7270/Q2QZ29H0
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50171061
PNG
((5-Bromo-3-ethoxy-pyridin-2-yl)-(6-methyl-pyridin-...)
Show SMILES CCOc1cc(Br)cnc1Nc1cccc(C)n1
Show InChI InChI=1S/C13H14BrN3O/c1-3-18-11-7-10(14)8-15-13(11)17-12-6-4-5-9(2)16-12/h4-8H,3H2,1-2H3,(H,15,16,17)
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n/an/a 47n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection


Bioorg Med Chem Lett 15: 4350-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.059
BindingDB Entry DOI: 10.7270/Q2QZ29H0
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50363273
PNG
(CHEMBL1944887)
Show SMILES Cc1cc(ncn1)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1
Show InChI InChI=1S/C21H15ClF2N4O/c1-12-7-18(26-11-25-12)28(15-4-2-3-14(22)9-15)10-13-8-19(29)27-21-16(13)5-6-17(23)20(21)24/h2-9,11H,10H2,1H3,(H,27,29)
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n/an/a 53n/an/an/an/an/an/a



Afraxis

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay


Bioorg Med Chem Lett 22: 1237-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.073
BindingDB Entry DOI: 10.7270/Q26W9BJ5
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50363266
PNG
(CHEMBL1944721)
Show SMILES Fc1ccc2c(CN(Cc3ccccc3Cl)c3cnccn3)cc(=O)[nH]c2c1F
Show InChI InChI=1S/C21H15ClF2N4O/c22-16-4-2-1-3-13(16)11-28(18-10-25-7-8-26-18)12-14-9-19(29)27-21-15(14)5-6-17(23)20(21)24/h1-10H,11-12H2,(H,27,29)
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n/an/a 60n/an/an/an/an/an/a



Afraxis

Curated by ChEMBL


Assay Description
Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay


Bioorg Med Chem Lett 22: 1237-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.073
BindingDB Entry DOI: 10.7270/Q26W9BJ5
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50363276
PNG
(CHEMBL1945065)
Show SMILES COc1cc(ncn1)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1
Show InChI InChI=1S/C21H15ClF2N4O2/c1-30-19-9-17(25-11-26-19)28(14-4-2-3-13(22)8-14)10-12-7-18(29)27-21-15(12)5-6-16(23)20(21)24/h2-9,11H,10H2,1H3,(H,27,29)
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n/an/a 61n/an/an/an/an/an/a



Afraxis

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay


Bioorg Med Chem Lett 22: 1237-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.073
BindingDB Entry DOI: 10.7270/Q26W9BJ5
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50363277
PNG
(CHEMBL1945066)
Show SMILES Cn1ncc2c(ncnc12)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1
Show InChI InChI=1S/C22H15ClF2N6O/c1-30-21-16(9-28-30)22(27-11-26-21)31(14-4-2-3-13(23)8-14)10-12-7-18(32)29-20-15(12)5-6-17(24)19(20)25/h2-9,11H,10H2,1H3,(H,29,32)
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Afraxis

Curated by ChEMBL


Assay Description
Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay


Bioorg Med Chem Lett 22: 1237-41 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.073
BindingDB Entry DOI: 10.7270/Q26W9BJ5
More data for this
Ligand-Target Pair
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