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3 similar compounds to monomer 130383

Compile data set for download or QSAR
Wt: 383.5
BDBM152709
Wt: 356.4
BDBM50366043
Wt: 354.4
BDBM130382

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 152709,50366043,130382   
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


(Rattus norvegicus (rat))
BDBM50366043
PNG
(CHEMBL1956740 | US8927730, 3c)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc2ccccc2O)c1
Show InChI InChI=1/C20H28N4O2/c1-14-8-17(24-20(21)9-14)10-16-12-23-13-19(16)26-7-6-22-11-15-4-2-3-5-18(15)25/h2-5,8-9,16,19,22-23,25H,6-7,10-13H2,1H3,(H2,21,24)/t16-,19+/s2
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390n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat nNOS expressed in Escherichia coli by hemoglobin capture assay


Bioorg Med Chem 20: 2435-43 (2012)


Article DOI: 10.1016/j.bmc.2012.01.037
BindingDB Entry DOI: 10.7270/Q26110TZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50366043
PNG
(CHEMBL1956740 | US8927730, 3c)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc2ccccc2O)c1
Show InChI InChI=1/C20H28N4O2/c1-14-8-17(24-20(21)9-14)10-16-12-23-13-19(16)26-7-6-22-11-15-4-2-3-5-18(15)25/h2-5,8-9,16,19,22-23,25H,6-7,10-13H2,1H3,(H2,21,24)/t16-,19+/s2
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US Patent
390 -9.09 3.50E+3n/an/an/an/a7.437



Northwestern University

US Patent


Assay Description
The three NOS isoforms, rat nNOS, murine iNOS and bovine eNOS were recombinant enzymes overexpressed in E. coli and purified as reported in the liter...


US Patent US8927730 (2015)


BindingDB Entry DOI: 10.7270/Q2610Z1V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric Oxide Synthase, endothelial


(Bos taurus (bovine))
BDBM50366043
PNG
(CHEMBL1956740 | US8927730, 3c)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc2ccccc2O)c1
Show InChI InChI=1/C20H28N4O2/c1-14-8-17(24-20(21)9-14)10-16-12-23-13-19(16)26-7-6-22-11-15-4-2-3-5-18(15)25/h2-5,8-9,16,19,22-23,25H,6-7,10-13H2,1H3,(H2,21,24)/t16-,19+/s2
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US Patent
3.70E+4 -6.28n/an/an/an/an/a7.437



Northwestern University

US Patent


Assay Description
The three NOS isoforms, rat nNOS, murine iNOS and bovine eNOS were recombinant enzymes overexpressed in E. coli and purified as reported in the liter...


US Patent US8927730 (2015)


BindingDB Entry DOI: 10.7270/Q2610Z1V
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, endothelial


(Bos taurus (bovine))
BDBM50366043
PNG
(CHEMBL1956740 | US8927730, 3c)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc2ccccc2O)c1
Show InChI InChI=1/C20H28N4O2/c1-14-8-17(24-20(21)9-14)10-16-12-23-13-19(16)26-7-6-22-11-15-4-2-3-5-18(15)25/h2-5,8-9,16,19,22-23,25H,6-7,10-13H2,1H3,(H2,21,24)/t16-,19+/s2
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3.70E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant bovine eNOS expressed in Escherichia coli by hemoglobin capture assay


Bioorg Med Chem 20: 2435-43 (2012)


Article DOI: 10.1016/j.bmc.2012.01.037
BindingDB Entry DOI: 10.7270/Q26110TZ
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50366043
PNG
(CHEMBL1956740 | US8927730, 3c)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc2ccccc2O)c1
Show InChI InChI=1/C20H28N4O2/c1-14-8-17(24-20(21)9-14)10-16-12-23-13-19(16)26-7-6-22-11-15-4-2-3-5-18(15)25/h2-5,8-9,16,19,22-23,25H,6-7,10-13H2,1H3,(H2,21,24)/t16-,19+/s2
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US Patent
5.70E+4 -6.02n/an/an/an/an/a7.437



Northwestern University

US Patent


Assay Description
The three NOS isoforms, rat nNOS, murine iNOS and bovine eNOS were recombinant enzymes overexpressed in E. coli and purified as reported in the liter...


US Patent US8927730 (2015)


BindingDB Entry DOI: 10.7270/Q2610Z1V
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50366043
PNG
(CHEMBL1956740 | US8927730, 3c)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc2ccccc2O)c1
Show InChI InChI=1/C20H28N4O2/c1-14-8-17(24-20(21)9-14)10-16-12-23-13-19(16)26-7-6-22-11-15-4-2-3-5-18(15)25/h2-5,8-9,16,19,22-23,25H,6-7,10-13H2,1H3,(H2,21,24)/t16-,19+/s2
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5.70E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse iNOS expressed in Escherichia coli by hemoglobin capture assay


Bioorg Med Chem 20: 2435-43 (2012)


Article DOI: 10.1016/j.bmc.2012.01.037
BindingDB Entry DOI: 10.7270/Q26110TZ
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50366043
PNG
(CHEMBL1956740 | US8927730, 3c)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc2ccccc2O)c1
Show InChI InChI=1/C20H28N4O2/c1-14-8-17(24-20(21)9-14)10-16-12-23-13-19(16)26-7-6-22-11-15-4-2-3-5-18(15)25/h2-5,8-9,16,19,22-23,25H,6-7,10-13H2,1H3,(H2,21,24)/t16-,19+/s2
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n/an/a 4.30E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat nNOS expressed in HEK293T cells preincubated for 30 mins prior A23187-induced activation measured after 6 hrs by Griess assay


Bioorg Med Chem 20: 2435-43 (2012)


Article DOI: 10.1016/j.bmc.2012.01.037
BindingDB Entry DOI: 10.7270/Q26110TZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase (bsNOS)


(Bacillus subtilis (Firmicutes))
BDBM152709
PNG
(6-(5-{[(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)me...)
Show SMILES Cc1cc(N)nc(CCCCCO[C@H]2CNC[C@H]2Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1/C22H33N5O/c1-15-8-18(26-21(23)10-15)6-4-3-5-7-28-20-14-25-13-17(20)12-19-9-16(2)11-22(24)27-19/h8-11,17,20,25H,3-7,12-14H2,1-2H3,(H2,23,26)(H2,24,27)/t17-,20+/s2
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n/an/an/a 450n/an/an/an/an/a



University of California Irvine



Assay Description
In short, the difference between the imidazole-bound low-spin peak at 430 nm and the inhibitorbound high-spin peak at 395 nm was measured as a functi...


Biochemistry 54: 4075-82 (2015)


Article DOI: 10.1021/acs.biochem.5b00431
BindingDB Entry DOI: 10.7270/Q2Q23Z0J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50366043
PNG
(CHEMBL1956740 | US8927730, 3c)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc2ccccc2O)c1
Show InChI InChI=1/C20H28N4O2/c1-14-8-17(24-20(21)9-14)10-16-12-23-13-19(16)26-7-6-22-11-15-4-2-3-5-18(15)25/h2-5,8-9,16,19,22-23,25H,6-7,10-13H2,1H3,(H2,21,24)/t16-,19+/s2
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n/an/a 3.50E+3n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat nNOS expressed in Escherichia coli by hemoglobin capture assay


Bioorg Med Chem 20: 2435-43 (2012)


Article DOI: 10.1016/j.bmc.2012.01.037
BindingDB Entry DOI: 10.7270/Q26110TZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM130382
PNG
(4methyl6{[(3R,4R)4{[5(pyridin2 yl)pentyl]oxy}pyrro...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCCc2ccccn2)c1
Show InChI InChI=1/C21H30N4O/c1-16-11-19(25-21(22)12-16)13-17-14-23-15-20(17)26-10-6-2-3-7-18-8-4-5-9-24-18/h4-5,8-9,11-12,17,20,23H,2-3,6-7,10,13-15H2,1H3,(H2,22,25)/t17-,20+/s2
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n/an/an/a 212n/an/an/a7.525



University of California Irvine



Assay Description
The buffer contained 50 mM HEPES (pH 7.5), 10% glycerol, and 100 mM NaCl, containing 1 mM imidazole. The spectral shift was monitored for a few minut...


Biochemistry 53: 5272-9 (2014)


Article DOI: 10.1021/bi500561h
BindingDB Entry DOI: 10.7270/Q2N01573
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase mutant (nNOS M336V/D597N)


(Rattus norvegicus (rats))
BDBM130382
PNG
(4methyl6{[(3R,4R)4{[5(pyridin2 yl)pentyl]oxy}pyrro...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCCc2ccccn2)c1
Show InChI InChI=1/C21H30N4O/c1-16-11-19(25-21(22)12-16)13-17-14-23-15-20(17)26-10-6-2-3-7-18-8-4-5-9-24-18/h4-5,8-9,11-12,17,20,23H,2-3,6-7,10,13-15H2,1H3,(H2,22,25)/t17-,20+/s2
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n/an/an/a 1.93E+3n/an/an/a7.525



University of California Irvine



Assay Description
The buffer contained 50 mM HEPES (pH 7.5), 10% glycerol, and 100 mM NaCl, containing 1 mM imidazole. The spectral shift was monitored for a few minut...


Biochemistry 53: 5272-9 (2014)


Article DOI: 10.1021/bi500561h
BindingDB Entry DOI: 10.7270/Q2N01573
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric Oxide Synthase, endothelial


(Bos taurus (bovine))
BDBM130382
PNG
(4methyl6{[(3R,4R)4{[5(pyridin2 yl)pentyl]oxy}pyrro...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCCc2ccccn2)c1
Show InChI InChI=1/C21H30N4O/c1-16-11-19(25-21(22)12-16)13-17-14-23-15-20(17)26-10-6-2-3-7-18-8-4-5-9-24-18/h4-5,8-9,11-12,17,20,23H,2-3,6-7,10,13-15H2,1H3,(H2,22,25)/t17-,20+/s2
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n/an/an/a 4.13E+4n/an/an/a7.525



University of California Irvine



Assay Description
The buffer contained 50 mM HEPES (pH 7.5), 10% glycerol, and 100 mM NaCl, containing 1 mM imidazole. The spectral shift was monitored for a few minut...


Biochemistry 53: 5272-9 (2014)


Article DOI: 10.1021/bi500561h
BindingDB Entry DOI: 10.7270/Q2N01573
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)