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Compile Data Set for Download or QSAR

Found 13 hits of ic50 for monomerid = 106699   
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
5-hydroxytryptamine 1D receptor


(Bos taurus (Bovine))
BDBM106699
PNG
(CHEMBL1957350 | US8586620, 46)
Show SMILES CN1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1ccco1 |w:16.18,c:4|
Show InChI InChI=1S/C19H20N4O/c1-23-8-6-13(7-9-23)16-12-21-17-5-4-14(11-15(16)17)22-19(20)18-3-2-10-24-18/h2-6,10-12,21H,7-9H2,1H3,(H2,20,22)
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n/an/a 50n/an/an/an/an/an/a



NeurAxon, Inc.

US Patent


Assay Description
5-HT1D binding assays (agonist radioligand)were performed using bovine caudate membranes according to the methods of Heuring and Peroutka (J. Neurosc...


US Patent US8586620 (2013)


BindingDB Entry DOI: 10.7270/Q2348J0K
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM106699
PNG
(CHEMBL1957350 | US8586620, 46)
Show SMILES CN1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1ccco1 |w:16.18,c:4|
Show InChI InChI=1S/C19H20N4O/c1-23-8-6-13(7-9-23)16-12-21-17-5-4-14(11-15(16)17)22-19(20)18-3-2-10-24-18/h2-6,10-12,21H,7-9H2,1H3,(H2,20,22)
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n/an/a 550n/an/an/an/an/an/a



NeurAxon Inc.

Curated by ChEMBL


Assay Description
Inhibition of human nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline


Bioorg Med Chem Lett 22: 1980-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.031
BindingDB Entry DOI: 10.7270/Q2Q52Q3N
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM106699
PNG
(CHEMBL1957350 | US8586620, 46)
Show SMILES CN1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1ccco1 |w:16.18,c:4|
Show InChI InChI=1S/C19H20N4O/c1-23-8-6-13(7-9-23)16-12-21-17-5-4-14(11-15(16)17)22-19(20)18-3-2-10-24-18/h2-6,10-12,21H,7-9H2,1H3,(H2,20,22)
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n/an/a 1.78E+3n/an/an/an/an/an/a



NeurAxon, Inc.

US Patent


Assay Description
Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).


US Patent US8586620 (2013)


BindingDB Entry DOI: 10.7270/Q2348J0K
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM106699
PNG
(CHEMBL1957350 | US8586620, 46)
Show SMILES CN1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1ccco1 |w:16.18,c:4|
Show InChI InChI=1S/C19H20N4O/c1-23-8-6-13(7-9-23)16-12-21-17-5-4-14(11-15(16)17)22-19(20)18-3-2-10-24-18/h2-6,10-12,21H,7-9H2,1H3,(H2,20,22)
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n/an/a 2.60E+3n/an/an/an/an/an/a



NeurAxon Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat nNOS


Bioorg Med Chem Lett 22: 1980-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.031
BindingDB Entry DOI: 10.7270/Q2Q52Q3N
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM106699
PNG
(CHEMBL1957350 | US8586620, 46)
Show SMILES CN1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1ccco1 |w:16.18,c:4|
Show InChI InChI=1S/C19H20N4O/c1-23-8-6-13(7-9-23)16-12-21-17-5-4-14(11-15(16)17)22-19(20)18-3-2-10-24-18/h2-6,10-12,21H,7-9H2,1H3,(H2,20,22)
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n/an/a 9.52E+3n/an/an/an/an/an/a



NeurAxon Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


Bioorg Med Chem Lett 22: 1980-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.031
BindingDB Entry DOI: 10.7270/Q2Q52Q3N
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM106699
PNG
(CHEMBL1957350 | US8586620, 46)
Show SMILES CN1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1ccco1 |w:16.18,c:4|
Show InChI InChI=1S/C19H20N4O/c1-23-8-6-13(7-9-23)16-12-21-17-5-4-14(11-15(16)17)22-19(20)18-3-2-10-24-18/h2-6,10-12,21H,7-9H2,1H3,(H2,20,22)
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n/an/a 2.05E+4n/an/an/an/an/an/a



NeurAxon Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


Bioorg Med Chem Lett 22: 1980-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.031
BindingDB Entry DOI: 10.7270/Q2Q52Q3N
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM106699
PNG
(CHEMBL1957350 | US8586620, 46)
Show SMILES CN1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1ccco1 |w:16.18,c:4|
Show InChI InChI=1S/C19H20N4O/c1-23-8-6-13(7-9-23)16-12-21-17-5-4-14(11-15(16)17)22-19(20)18-3-2-10-24-18/h2-6,10-12,21H,7-9H2,1H3,(H2,20,22)
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n/an/a 3.61E+4n/an/an/an/an/an/a



NeurAxon Inc.

Curated by ChEMBL


Assay Description
Inhibition of human eNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline


Bioorg Med Chem Lett 22: 1980-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.031
BindingDB Entry DOI: 10.7270/Q2Q52Q3N
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM106699
PNG
(CHEMBL1957350 | US8586620, 46)
Show SMILES CN1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1ccco1 |w:16.18,c:4|
Show InChI InChI=1S/C19H20N4O/c1-23-8-6-13(7-9-23)16-12-21-17-5-4-14(11-15(16)17)22-19(20)18-3-2-10-24-18/h2-6,10-12,21H,7-9H2,1H3,(H2,20,22)
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n/an/a 5.40E+4n/an/an/an/an/an/a



NeurAxon, Inc.

US Patent


Assay Description
Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).


US Patent US8586620 (2013)


BindingDB Entry DOI: 10.7270/Q2348J0K
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM106699
PNG
(CHEMBL1957350 | US8586620, 46)
Show SMILES CN1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1ccco1 |w:16.18,c:4|
Show InChI InChI=1S/C19H20N4O/c1-23-8-6-13(7-9-23)16-12-21-17-5-4-14(11-15(16)17)22-19(20)18-3-2-10-24-18/h2-6,10-12,21H,7-9H2,1H3,(H2,20,22)
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n/an/a 5.80E+4n/an/an/an/an/an/a



NeurAxon, Inc.

US Patent


Assay Description
Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).


US Patent US8586620 (2013)


BindingDB Entry DOI: 10.7270/Q2348J0K
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM106699
PNG
(CHEMBL1957350 | US8586620, 46)
Show SMILES CN1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1ccco1 |w:16.18,c:4|
Show InChI InChI=1S/C19H20N4O/c1-23-8-6-13(7-9-23)16-12-21-17-5-4-14(11-15(16)17)22-19(20)18-3-2-10-24-18/h2-6,10-12,21H,7-9H2,1H3,(H2,20,22)
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n/an/a 5.85E+4n/an/an/an/an/an/a



NeurAxon Inc.

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline


Bioorg Med Chem Lett 22: 1980-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.031
BindingDB Entry DOI: 10.7270/Q2Q52Q3N
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM106699
PNG
(CHEMBL1957350 | US8586620, 46)
Show SMILES CN1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1ccco1 |w:16.18,c:4|
Show InChI InChI=1S/C19H20N4O/c1-23-8-6-13(7-9-23)16-12-21-17-5-4-14(11-15(16)17)22-19(20)18-3-2-10-24-18/h2-6,10-12,21H,7-9H2,1H3,(H2,20,22)
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n/an/a>1.00E+5n/an/an/an/an/an/a



NeurAxon Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


Bioorg Med Chem Lett 22: 1980-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.031
BindingDB Entry DOI: 10.7270/Q2Q52Q3N
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM106699
PNG
(CHEMBL1957350 | US8586620, 46)
Show SMILES CN1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1ccco1 |w:16.18,c:4|
Show InChI InChI=1S/C19H20N4O/c1-23-8-6-13(7-9-23)16-12-21-17-5-4-14(11-15(16)17)22-19(20)18-3-2-10-24-18/h2-6,10-12,21H,7-9H2,1H3,(H2,20,22)
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n/an/a>1.00E+5n/an/an/an/an/an/a



NeurAxon Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


Bioorg Med Chem Lett 22: 1980-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.031
BindingDB Entry DOI: 10.7270/Q2Q52Q3N
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM106699
PNG
(CHEMBL1957350 | US8586620, 46)
Show SMILES CN1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1ccco1 |w:16.18,c:4|
Show InChI InChI=1S/C19H20N4O/c1-23-8-6-13(7-9-23)16-12-21-17-5-4-14(11-15(16)17)22-19(20)18-3-2-10-24-18/h2-6,10-12,21H,7-9H2,1H3,(H2,20,22)
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n/an/a>1.00E+5n/an/an/an/an/an/a



NeurAxon Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


Bioorg Med Chem Lett 22: 1980-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.031
BindingDB Entry DOI: 10.7270/Q2Q52Q3N
More data for this
Ligand-Target Pair