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Compile Data Set for Download or QSAR

Found 6 hits of kd data for polymerid = 2223,2234,3611   
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))
BDBM130385
PNG
(6(3amino2{5[2(6amino4methylpyridin2 yl)ethyl]pyrid...)
Show SMILES Cc1cc(N)nc(CCc2cncc(c2)C(CN)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C22H28N6/c1-14-5-19(27-21(24)7-14)4-3-16-9-18(13-26-12-16)17(11-23)10-20-6-15(2)8-22(25)28-20/h5-9,12-13,17H,3-4,10-11,23H2,1-2H3,(H2,24,27)(H2,25,28)
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n/an/an/a 30n/an/an/a7.525



University of California at 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
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM130384
PNG
(6({[(2R,4S)4{[(6amino4methylpyridin2 yl)oxy]methyl...)
Show SMILES Cc1cc(N)nc(COC[C@H]2C[C@H](COc3cc(C)cc(N)n3)CN2)c1
Show InChI InChI=1S/C19H27N5O2/c1-12-3-16(23-17(20)4-12)11-25-10-15-7-14(8-22-15)9-26-19-6-13(2)5-18(21)24-19/h3-6,14-15,22H,7-11H2,1-2H3,(H2,20,23)(H2,21,24)/t14-,15+/m0/s1
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n/an/an/a 50n/an/an/a7.525



University of California at 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
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM130383
PNG
(4methyl6{[(3R,4R)4{[5(4methylpyridin2 yl)pentyl]ox...)
Show SMILES Cc1ccnc(CCCCCO[C@H]2CNC[C@H]2Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C22H32N4O/c1-16-7-8-25-19(10-16)6-4-3-5-9-27-21-15-24-14-18(21)13-20-11-17(2)12-22(23)26-20/h7-8,10-12,18,21,24H,3-6,9,13-15H2,1-2H3,(H2,23,26)/t18-,21+/m1/s1
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n/an/an/a 198n/an/an/a7.525



University of California at 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, 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=1S/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+/m1/s1
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n/an/an/a 212n/an/an/a7.525



University of California at 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, brain


(Homo sapiens (Human))
BDBM50373697
PNG
(Sapropterin | TETRAHYDROBIOPTERIN)
Show SMILES C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1
Show InChI InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1
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n/an/an/a 1.12E+3n/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Activity of tetrahydrobiopterin free nNOS


Bioorg Med Chem Lett 18: 1563-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.079
BindingDB Entry DOI: 10.7270/Q2V40W2D
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50373696
PNG
(CHEMBL403871)
Show SMILES CC(=O)C1Nc2c(NC1(C)C)nc(N)[nH]c2=O
Show InChI InChI=1S/C10H15N5O2/c1-4(16)6-10(2,3)15-7-5(12-6)8(17)14-9(11)13-7/h6,12H,1-3H3,(H4,11,13,14,15,17)
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n/an/an/a 1.51E+5n/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Activity of tetrahydrobiopterin free nNOS


Bioorg Med Chem Lett 18: 1563-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.079
BindingDB Entry DOI: 10.7270/Q2V40W2D
More data for this
Ligand-Target Pair