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BDBM106698 CHEMBL1957349::US8586620, 42

SMILES: CN1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1

InChI Key: InChIKey=LHMBGXCQBZFVCE-UHFFFAOYSA-N

Data: 9 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 106698   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM106698
PNG
(CHEMBL1957349 | US8586620, 42)
Show SMILES CN1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1
Show InChI InChI=1S/C19H20N4S/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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US Patent
n/an/a 920n/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, endothelial


(Homo sapiens (Human))
BDBM106698
PNG
(CHEMBL1957349 | US8586620, 42)
Show SMILES CN1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1
Show InChI InChI=1S/C19H20N4S/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)
PDB

GoogleScholar
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PC cid
PC sid
UniChem

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US Patent
n/an/a 5.11E+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))
BDBM106698
PNG
(CHEMBL1957349 | US8586620, 42)
Show SMILES CN1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1
Show InChI InChI=1S/C19H20N4S/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 2.00E+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
5-hydroxytryptamine 1D receptor (5HT1D)


(Bos taurus (Bovine))
BDBM106698
PNG
(CHEMBL1957349 | US8586620, 42)
Show SMILES CN1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1
Show InChI InChI=1S/C19H20N4S/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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US Patent
n/an/a 51n/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


(Rattus norvegicus (rat))
BDBM106698
PNG
(CHEMBL1957349 | US8586620, 42)
Show SMILES CN1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1
Show InChI InChI=1S/C19H20N4S/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 2.30E+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
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM106698
PNG
(CHEMBL1957349 | US8586620, 42)
Show SMILES CN1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1
Show InChI InChI=1S/C19H20N4S/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 190n/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, endothelial


(Homo sapiens (Human))
BDBM106698
PNG
(CHEMBL1957349 | US8586620, 42)
Show SMILES CN1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1
Show InChI InChI=1S/C19H20N4S/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)
PDB

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.24E+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, inducible


(Homo sapiens (Human))
BDBM106698
PNG
(CHEMBL1957349 | US8586620, 42)
Show SMILES CN1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1
Show InChI InChI=1S/C19H20N4S/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 2.00E+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
Serotonin 1B/1D receptor


(Rattus norvegicus (Rat))
BDBM106698
PNG
(CHEMBL1957349 | US8586620, 42)
Show SMILES CN1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1
Show InChI InChI=1S/C19H20N4S/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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US Patent
n/an/a 160n/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