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5 similar compounds to monomer 106698

Compile data set for download or QSAR
Wt: 326.4
BDBM106703
Wt: 362.4
BDBM106714
Wt: 354.4
BDBM106728
Wt: 336.4
BDBM50355310
Wt: 350.4
BDBM50365466

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 22 hits for monomerid = 106703,106714,106728,50355310,50365466   
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))
BDBM106703
PNG
(US8586620, 15)
Show SMILES CN(C)CCCc1c[nH]c2ccc(cc12)N=C(N)c1cccs1
Show InChI InChI=1S/C18H22N4S/c1-22(2)9-3-5-13-12-20-16-8-7-14(11-15(13)16)21-18(19)17-6-4-10-23-17/h4,6-8,10-12,20H,3,5,9H2,1-2H3,(H2,19,21)
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n/an/a 410n/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
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50355310
PNG
(CHEMBL1835113)
Show SMILES CN1CCC(=CC1)c1c[nH]c2cc(ccc12)N=C(N)c1cccs1
Show InChI InChI=1S/C19H20N4S/c1-23-8-6-13(7-9-23)16-12-21-17-11-14(4-5-15(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 4.01E+4n/an/an/an/an/an/a



NeurAxon Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 using CEC as substrate


J Med Chem 54: 7408-16 (2011)


Article DOI: 10.1021/jm201063u
BindingDB Entry DOI: 10.7270/Q2JQ1201
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM106728
PNG
(US8586620, 134)
Show SMILES CN1CC=C(C(F)C1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1
Show InChI InChI=1S/C19H19FN4S/c1-24-7-6-13(16(20)11-24)15-10-22-17-5-4-12(9-14(15)17)23-19(21)18-3-2-8-25-18/h2-6,8-10,16,22H,7,11H2,1H3,(H2,21,23)
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n/an/a 2.78E+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, endothelial


(Homo sapiens (Human))
BDBM106703
PNG
(US8586620, 15)
Show SMILES CN(C)CCCc1c[nH]c2ccc(cc12)N=C(N)c1cccs1
Show InChI InChI=1S/C18H22N4S/c1-22(2)9-3-5-13-12-20-16-8-7-14(11-15(13)16)21-18(19)17-6-4-10-23-17/h4,6-8,10-12,20H,3,5,9H2,1-2H3,(H2,19,21)
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n/an/a 1.51E+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, endothelial


(Homo sapiens (Human))
BDBM106714
PNG
(US8586620, 90)
Show SMILES CN1C2CCC1C=C(C2)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1
Show InChI InChI=1S/C21H22N4S/c1-25-15-5-6-16(25)10-13(9-15)18-12-23-19-7-4-14(11-17(18)19)24-21(22)20-3-2-8-26-20/h2-4,7-9,11-12,15-16,23H,5-6,10H2,1H3,(H2,22,24)
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n/an/a 6.79E+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, endothelial


(Homo sapiens (Human))
BDBM106728
PNG
(US8586620, 134)
Show SMILES CN1CC=C(C(F)C1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1
Show InChI InChI=1S/C19H19FN4S/c1-24-7-6-13(16(20)11-24)15-10-22-17-5-4-12(9-14(15)17)23-19(21)18-3-2-8-25-18/h2-6,8-10,16,22H,7,11H2,1H3,(H2,21,23)
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n/an/a 1.43E+5n/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))
BDBM106703
PNG
(US8586620, 15)
Show SMILES CN(C)CCCc1c[nH]c2ccc(cc12)N=C(N)c1cccs1
Show InChI InChI=1S/C18H22N4S/c1-22(2)9-3-5-13-12-20-16-8-7-14(11-15(13)16)21-18(19)17-6-4-10-23-17/h4,6-8,10-12,20H,3,5,9H2,1-2H3,(H2,19,21)
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n/an/a 5.60E+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
5-hydroxytryptamine 1D receptor (5HT1D)


(Bos taurus (Bovine))
BDBM106703
PNG
(US8586620, 15)
Show SMILES CN(C)CCCc1c[nH]c2ccc(cc12)N=C(N)c1cccs1
Show InChI InChI=1S/C18H22N4S/c1-22(2)9-3-5-13-12-20-16-8-7-14(11-15(13)16)21-18(19)17-6-4-10-23-17/h4,6-8,10-12,20H,3,5,9H2,1-2H3,(H2,19,21)
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n/an/a 870n/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))
BDBM50365466
PNG
(CHEMBL1957351)
Show SMILES CN1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1ccc(C)s1
Show InChI InChI=1S/C20H22N4S/c1-13-3-6-19(25-13)20(21)23-15-4-5-18-16(11-15)17(12-22-18)14-7-9-24(2)10-8-14/h3-7,11-12,22H,8-10H2,1-2H3,(H2,21,23)
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n/an/a 1.04E+4n/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))
BDBM50355310
PNG
(CHEMBL1835113)
Show SMILES CN1CCC(=CC1)c1c[nH]c2cc(ccc12)N=C(N)c1cccs1
Show InChI InChI=1S/C19H20N4S/c1-23-8-6-13(7-9-23)16-12-21-17-11-14(4-5-15(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 800n/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))
BDBM50365466
PNG
(CHEMBL1957351)
Show SMILES CN1CCC(=CC1)c1c[nH]c2ccc(cc12)N=C(N)c1ccc(C)s1
Show InChI InChI=1S/C20H22N4S/c1-13-3-6-19(25-13)20(21)23-15-4-5-18-16(11-15)17(12-22-18)14-7-9-24(2)10-8-14/h3-7,11-12,22H,8-10H2,1-2H3,(H2,21,23)
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n/an/a 6.53E+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))
BDBM50355310
PNG
(CHEMBL1835113)
Show SMILES CN1CCC(=CC1)c1c[nH]c2cc(ccc12)N=C(N)c1cccs1
Show InChI InChI=1S/C19H20N4S/c1-23-8-6-13(7-9-23)16-12-21-17-11-14(4-5-15(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 2.65E+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))
BDBM50355310
PNG
(CHEMBL1835113)
Show SMILES CN1CCC(=CC1)c1c[nH]c2cc(ccc12)N=C(N)c1cccs1
Show InChI InChI=1S/C19H20N4S/c1-23-8-6-13(7-9-23)16-12-21-17-11-14(4-5-15(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 1.23E+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
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50355310
PNG
(CHEMBL1835113)
Show SMILES CN1CCC(=CC1)c1c[nH]c2cc(ccc12)N=C(N)c1cccs1
Show InChI InChI=1S/C19H20N4S/c1-23-8-6-13(7-9-23)16-12-21-17-11-14(4-5-15(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 800n/an/an/an/an/an/a



NeurAxon Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant nNOS expressed in Sf9 cells assessed as inhibition of conversion of [3H]-L-arginine to [3H]-L-citrulline after 45 min...


J Med Chem 54: 7408-16 (2011)


Article DOI: 10.1021/jm201063u
BindingDB Entry DOI: 10.7270/Q2JQ1201
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50355310
PNG
(CHEMBL1835113)
Show SMILES CN1CCC(=CC1)c1c[nH]c2cc(ccc12)N=C(N)c1cccs1
Show InChI InChI=1S/C19H20N4S/c1-23-8-6-13(7-9-23)16-12-21-17-11-14(4-5-15(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 2.65E+4n/an/an/an/an/an/a



NeurAxon Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant eNOS expressed in Sf9 cells assessed as inhibition of conversion of [3H]-L-arginine to [3H]-L-citrulline after 45 min...


J Med Chem 54: 7408-16 (2011)


Article DOI: 10.1021/jm201063u
BindingDB Entry DOI: 10.7270/Q2JQ1201
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50355310
PNG
(CHEMBL1835113)
Show SMILES CN1CCC(=CC1)c1c[nH]c2cc(ccc12)N=C(N)c1cccs1
Show InChI InChI=1S/C19H20N4S/c1-23-8-6-13(7-9-23)16-12-21-17-11-14(4-5-15(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 1.23E+4n/an/an/an/an/an/a



NeurAxon Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant iNOS expressed in Sf9 cells assessed as inhibition of conversion of [3H]-L-arginine to [3H]-L-citrulline after 45 min...


J Med Chem 54: 7408-16 (2011)


Article DOI: 10.1021/jm201063u
BindingDB Entry DOI: 10.7270/Q2JQ1201
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50355310
PNG
(CHEMBL1835113)
Show SMILES CN1CCC(=CC1)c1c[nH]c2cc(ccc12)N=C(N)c1cccs1
Show InChI InChI=1S/C19H20N4S/c1-23-8-6-13(7-9-23)16-12-21-17-11-14(4-5-15(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 CYP1A2 using CEC as substrate


J Med Chem 54: 7408-16 (2011)


Article DOI: 10.1021/jm201063u
BindingDB Entry DOI: 10.7270/Q2JQ1201
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50355310
PNG
(CHEMBL1835113)
Show SMILES CN1CCC(=CC1)c1c[nH]c2cc(ccc12)N=C(N)c1cccs1
Show InChI InChI=1S/C19H20N4S/c1-23-8-6-13(7-9-23)16-12-21-17-11-14(4-5-15(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 7.27E+4n/an/an/an/an/an/a



NeurAxon Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 using MFC as substrate


J Med Chem 54: 7408-16 (2011)


Article DOI: 10.1021/jm201063u
BindingDB Entry DOI: 10.7270/Q2JQ1201
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50355310
PNG
(CHEMBL1835113)
Show SMILES CN1CCC(=CC1)c1c[nH]c2cc(ccc12)N=C(N)c1cccs1
Show InChI InChI=1S/C19H20N4S/c1-23-8-6-13(7-9-23)16-12-21-17-11-14(4-5-15(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 6.32E+4n/an/an/an/an/an/a



NeurAxon Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 using AMMC as substrate


J Med Chem 54: 7408-16 (2011)


Article DOI: 10.1021/jm201063u
BindingDB Entry DOI: 10.7270/Q2JQ1201
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50355310
PNG
(CHEMBL1835113)
Show SMILES CN1CCC(=CC1)c1c[nH]c2cc(ccc12)N=C(N)c1cccs1
Show InChI InChI=1S/C19H20N4S/c1-23-8-6-13(7-9-23)16-12-21-17-11-14(4-5-15(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 7.48E+4n/an/an/an/an/an/a



NeurAxon Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using BFC as substrate


J Med Chem 54: 7408-16 (2011)


Article DOI: 10.1021/jm201063u
BindingDB Entry DOI: 10.7270/Q2JQ1201
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50355310
PNG
(CHEMBL1835113)
Show SMILES CN1CCC(=CC1)c1c[nH]c2cc(ccc12)N=C(N)c1cccs1
Show InChI InChI=1S/C19H20N4S/c1-23-8-6-13(7-9-23)16-12-21-17-11-14(4-5-15(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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Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



NeurAxon Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using BQ as substrate


J Med Chem 54: 7408-16 (2011)


Article DOI: 10.1021/jm201063u
BindingDB Entry DOI: 10.7270/Q2JQ1201
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM106714
PNG
(US8586620, 90)
Show SMILES CN1C2CCC1C=C(C2)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1
Show InChI InChI=1S/C21H22N4S/c1-25-15-5-6-16(25)10-13(9-15)18-12-23-19-7-4-14(11-17(18)19)24-21(22)20-3-2-8-26-20/h2-4,7-9,11-12,15-16,23H,5-6,10H2,1H3,(H2,22,24)
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 3.35E+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