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Compile Data Set for Download or QSAR

Found 13 hits of kd data for polymerid = 3609   
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, inducible


(Homo sapiens (Human))
BDBM50585157
PNG
(CHEMBL5087665)
Show SMILES COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)\C=C\c1ccc(cc1)C(F)(F)F |r|
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n/an/an/a 18n/an/an/an/an/a


TBA

Assay Description
Binding affinity to recombinant human iNOS assessed as dissociation constant by surface plasmon resonance assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00578
BindingDB Entry DOI: 10.7270/Q2H9993V
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50346532
PNG
((R)-pyrrolidine-2-carboximidamide | CHEMBL1783097)
Show SMILES NC(=N)[C@H]1CCCN1 |r|
Show InChI InChI=1S/C5H11N3/c6-5(7)4-2-1-3-8-4/h4,8H,1-3H2,(H3,6,7)/t4-/m1/s1
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n/an/an/a 630n/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant iNOS delta 65 residue


Bioorg Med Chem Lett 21: 3037-40 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.038
BindingDB Entry DOI: 10.7270/Q2FB538T
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
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 |w:15.16|
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 1.19E+3n/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, inducible


(Homo sapiens (Human))
BDBM50374677
PNG
(CHEMBL405231)
Show SMILES NNC(=N)NCCC[C@H](N)C(O)=O
Show InChI InChI=1S/C6H15N5O2/c7-4(5(12)13)2-1-3-10-6(8)11-9/h4H,1-3,7,9H2,(H,12,13)(H3,8,10,11)/t4-/m0/s1
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n/an/an/a 1.30E+3n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity to truncated iNOS construct (1-490) by spectral assay


J Med Chem 51: 924-31 (2008)


Article DOI: 10.1021/jm701119v
BindingDB Entry DOI: 10.7270/Q2639QMP
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50230418
PNG
(CHEMBL260629 | N(gamma)-hydroxy-L-arginine | N-OME...)
Show SMILES NC(NO)=NCCC[C@H]([NH3+])C([O-])=O |r,w:4.4|
Show InChI InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1
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Article
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n/an/an/a 5.10E+3n/an/an/an/an/a



University of Utrecht

Curated by ChEMBL


Assay Description
Binding affinity to iNOS with heme domain construct (unknown origin) assessed as spectral binding constant by spectral assay


Bioorg Med Chem Lett 19: 1758-62 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.076
BindingDB Entry DOI: 10.7270/Q2P55NC7
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM21959
PNG
((2S)-2-amino-5-carbamimidamidopentanoic acid | ARG...)
Show SMILES [#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=O
Show InChI InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
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n/an/an/a 7.00E+3n/an/an/an/an/a



University of Utrecht

Curated by ChEMBL


Assay Description
Binding affinity to iNOS with heme domain construct (unknown origin) assessed as spectral binding constant by spectral assay


Bioorg Med Chem Lett 19: 1758-62 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.076
BindingDB Entry DOI: 10.7270/Q2P55NC7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM21959
PNG
((2S)-2-amino-5-carbamimidamidopentanoic acid | ARG...)
Show SMILES [#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=O
Show InChI InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
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n/an/an/a 7.00E+3n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity to truncated iNOS construct (1-490) by spectral assay


J Med Chem 51: 924-31 (2008)


Article DOI: 10.1021/jm701119v
BindingDB Entry DOI: 10.7270/Q2639QMP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50374674
PNG
(CHEMBL408756)
Show SMILES CN(N)C(=N)NCCC[C@H](N)C(O)=O
Show InChI InChI=1S/C7H17N5O2/c1-12(10)7(9)11-4-2-3-5(8)6(13)14/h5H,2-4,8,10H2,1H3,(H2,9,11)(H,13,14)/t5-/m0/s1
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n/an/an/a 1.00E+4n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity to truncated iNOS construct (1-490) by spectral assay


J Med Chem 51: 924-31 (2008)


Article DOI: 10.1021/jm701119v
BindingDB Entry DOI: 10.7270/Q2639QMP
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50374676
PNG
(CHEMBL272814)
Show SMILES CNNC(=N)NCCC[C@H](N)C(O)=O
Show InChI InChI=1S/C7H17N5O2/c1-10-12-7(9)11-4-2-3-5(8)6(13)14/h5,10H,2-4,8H2,1H3,(H,13,14)(H3,9,11,12)/t5-/m0/s1
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n/an/an/a 2.90E+4n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity to truncated iNOS construct (1-490) by spectral assay


J Med Chem 51: 924-31 (2008)


Article DOI: 10.1021/jm701119v
BindingDB Entry DOI: 10.7270/Q2639QMP
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50346533
PNG
((S)-pyrrolidine-2-carboximidamide | CHEMBL1783098)
Show SMILES NC(=N)[C@@H]1CCCN1 |r|
Show InChI InChI=1S/C5H11N3/c6-5(7)4-2-1-3-8-4/h4,8H,1-3H2,(H3,6,7)/t4-/m0/s1
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n/an/an/a>4.00E+4n/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant iNOS delta 65 residue


Bioorg Med Chem Lett 21: 3037-40 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.038
BindingDB Entry DOI: 10.7270/Q2FB538T
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50374675
PNG
(CHEMBL272851)
Show SMILES N[C@@H](CCCNC(=N)N(N)CC(F)(F)F)C(O)=O
Show InChI InChI=1S/C8H16F3N5O2/c9-8(10,11)4-16(14)7(13)15-3-1-2-5(12)6(17)18/h5H,1-4,12,14H2,(H2,13,15)(H,17,18)/t5-/m0/s1
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n/an/an/a 4.04E+4n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity to truncated iNOS construct (1-490) by spectral assay


J Med Chem 51: 924-31 (2008)


Article DOI: 10.1021/jm701119v
BindingDB Entry DOI: 10.7270/Q2639QMP
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50266728
PNG
(4,4-difluoro-N(gamma)-hydroxy-L-arginine | CHEMBL4...)
Show SMILES NC(NO)=NCC(F)(F)C[C@H]([NH3+])C([O-])=O |r,w:4.4|
Show InChI InChI=1S/C6H12F2N4O3/c7-6(8,1-3(9)4(13)14)2-11-5(10)12-15/h3,15H,1-2,9H2,(H,13,14)(H3,10,11,12)/t3-/m0/s1
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n/an/an/a 1.16E+5n/an/an/an/an/a



University of Utrecht

Curated by ChEMBL


Assay Description
Binding affinity to iNOS with heme domain construct (unknown origin) assessed as spectral binding constant by spectral assay


Bioorg Med Chem Lett 19: 1758-62 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.076
BindingDB Entry DOI: 10.7270/Q2P55NC7
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50266727
PNG
(4,4-Difluoro-L-arginine | CHEMBL476416)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]C(F)(F)[#6]-[#6@H](-[#7+])-[#6](-[#8-])=O |r|
Show InChI InChI=1S/C6H12F2N4O2/c7-6(8,2-12-5(10)11)1-3(9)4(13)14/h3H,1-2,9H2,(H,13,14)(H4,10,11,12)/t3-/m0/s1
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n/an/an/a 3.10E+6n/an/an/an/an/a



University of Utrecht

Curated by ChEMBL


Assay Description
Binding affinity to iNOS with heme domain construct (unknown origin) assessed as spectral binding constant by spectral assay


Bioorg Med Chem Lett 19: 1758-62 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.076
BindingDB Entry DOI: 10.7270/Q2P55NC7
More data for this
Ligand-Target Pair