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Compile Data Set for Download or QSAR

Found 28 hits Enz. Inhib. hit(s) with all data for entry = 50033505   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50346529
PNG
((R)-azetidine-2-carboximidamide | CHEMBL1783094 | ...)
Show SMILES NC(N)C1=NCC1 |t:3|
Show InChI InChI=1S/C4H9N3/c5-4(6)3-1-2-7-3/h4H,1-2,5-6H2
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n/an/a 30n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant iNOS by microtiter plate assay


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))
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/a 120n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant iNOS by microtiter plate assay


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))
BDBM50346528
PNG
(2,5-dihydro-1H-pyrrole-2-carboximidamide | CHEMBL1...)
Show SMILES NC(=N)C1=NCCC1 |t:3|
Show InChI InChI=1S/C5H9N3/c6-5(7)4-2-1-3-8-4/h1-3H2,(H3,6,7)
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n/an/a 180n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant iNOS by microtiter plate assay


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))
BDBM50346529
PNG
((R)-azetidine-2-carboximidamide | CHEMBL1783094 | ...)
Show SMILES NC(N)C1=NCC1 |t:3|
Show InChI InChI=1S/C4H9N3/c5-4(6)3-1-2-7-3/h4H,1-2,5-6H2
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n/an/a 200n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant iNOS by microtiter plate assay


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, endothelial


(Homo sapiens (Human))
BDBM50346529
PNG
((R)-azetidine-2-carboximidamide | CHEMBL1783094 | ...)
Show SMILES NC(N)C1=NCC1 |t:3|
Show InChI InChI=1S/C4H9N3/c5-4(6)3-1-2-7-3/h4H,1-2,5-6H2
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n/an/a 250n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant eNOS by microtiter plate assay


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, brain


(Homo sapiens (Human))
BDBM50346529
PNG
((R)-azetidine-2-carboximidamide | CHEMBL1783094 | ...)
Show SMILES NC(N)C1=NCC1 |t:3|
Show InChI InChI=1S/C4H9N3/c5-4(6)3-1-2-7-3/h4H,1-2,5-6H2
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n/an/a 260n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant nNOS by microtiter plate assay


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))
BDBM50346520
PNG
(CHEMBL1783072 | cyclobutanecarboximidamide)
Show SMILES NC(=N)C1CCC1
Show InChI InChI=1S/C5H10N2/c6-5(7)4-2-1-3-4/h4H,1-3H2,(H3,6,7)
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n/an/a 380n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant iNOS by microtiter plate assay


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))
BDBM50346527
PNG
(CHEMBL1783092 | pyrrolidine-2-carboximidamide)
Show SMILES NC(N)C1=NCCC1 |t:3|
Show InChI InChI=1S/C5H11N3/c6-5(7)4-2-1-3-8-4/h5H,1-3,6-7H2
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n/an/a 700n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant iNOS by microtiter plate assay


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))
BDBM50346519
PNG
(CHEMBL1783071 | cyclopropanecarboximidamide)
Show SMILES NC(=N)C1CC1
Show InChI InChI=1S/C4H8N2/c5-4(6)3-1-2-3/h3H,1-2H2,(H3,5,6)
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n/an/a 790n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant iNOS by microtiter plate assay


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))
BDBM50086467
PNG
((S)-4-(2-Acetimidoylamino-ethylsulfanyl)-2-amino-b...)
Show SMILES CC(=N)NCCSCC[C@H](N)C(O)=O
Show InChI InChI=1S/C8H17N3O2S/c1-6(9)11-3-5-14-4-2-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant iNOS by microtiter plate assay


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, brain


(Homo sapiens (Human))
BDBM50346529
PNG
((R)-azetidine-2-carboximidamide | CHEMBL1783094 | ...)
Show SMILES NC(N)C1=NCC1 |t:3|
Show InChI InChI=1S/C4H9N3/c5-4(6)3-1-2-7-3/h4H,1-2,5-6H2
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n/an/a 1.70E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant nNOS by microtiter plate assay


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, endothelial


(Homo sapiens (Human))
BDBM50346529
PNG
((R)-azetidine-2-carboximidamide | CHEMBL1783094 | ...)
Show SMILES NC(N)C1=NCC1 |t:3|
Show InChI InChI=1S/C4H9N3/c5-4(6)3-1-2-7-3/h4H,1-2,5-6H2
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n/an/a 2.40E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant eNOS by microtiter plate assay


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))
BDBM50346521
PNG
(CHEMBL1229853 | cyclopentanecarboximidamide)
Show SMILES NC(=N)C1CCCC1
Show InChI InChI=1S/C6H12N2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2,(H3,7,8)
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n/an/a 4.40E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant iNOS by microtiter plate assay


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))
BDBM50346526
PNG
(CHEMBL1783091 | tetrahydrothiophene-2-carboximidam...)
Show SMILES NC(=N)C1CCCS1
Show InChI InChI=1S/C5H10N2S/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H3,6,7)
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n/an/a 5.30E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant iNOS by microtiter plate assay


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))
BDBM50346525
PNG
(CHEMBL1783090 | tetrahydrofuran-2-carboximidamide)
Show SMILES NC(=N)C1CCCO1
Show InChI InChI=1S/C5H10N2O/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H3,6,7)
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n/an/a 8.90E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant iNOS by microtiter plate assay


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))
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/a 9.40E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant iNOS by microtiter plate assay


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))
BDBM50346531
PNG
(CHEMBL1783096 | azetidine-3-carboximidamide)
Show SMILES NC(=N)C1CNC1
Show InChI InChI=1S/C4H9N3/c5-4(6)3-1-7-2-3/h3,7H,1-2H2,(H3,5,6)
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n/an/a 1.40E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant iNOS by microtiter plate assay


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, brain


(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/a 1.40E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant nNOS by microtiter plate assay


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, endothelial


(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/a 1.50E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant eNOS by microtiter plate assay


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))
BDBM50346523
PNG
(CHEMBL1783074 | piperidine-3-carboximidamide)
Show SMILES NC(=N)C1CCCNC1
Show InChI InChI=1S/C6H13N3/c7-6(8)5-2-1-3-9-4-5/h5,9H,1-4H2,(H3,7,8)
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n/an/a 5.10E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant iNOS by microtiter plate assay


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))
BDBM50346524
PNG
(CHEMBL1783089 | piperidine-4-carboximidamide)
Show SMILES NC(=N)C1CCNCC1
Show InChI InChI=1S/C6H13N3/c7-6(8)5-1-3-9-4-2-5/h5,9H,1-4H2,(H3,7,8)
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n/an/a 5.80E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant iNOS by microtiter plate assay


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, brain


(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/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant nNOS by microtiter plate assay


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, endothelial


(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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GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant eNOS by microtiter plate assay


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))
BDBM50346522
PNG
(CHEMBL1783073 | piperidine-2-carboximidamide)
Show SMILES NC(N)C1=NCCCC1 |t:3|
Show InChI InChI=1S/C6H13N3/c7-6(8)5-3-1-2-4-9-5/h6H,1-4,7-8H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant iNOS by microtiter plate assay


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, brain


(Homo sapiens (Human))
BDBM50086467
PNG
((S)-4-(2-Acetimidoylamino-ethylsulfanyl)-2-amino-b...)
Show SMILES CC(=N)NCCSCC[C@H](N)C(O)=O
Show InChI InChI=1S/C8H17N3O2S/c1-6(9)11-3-5-14-4-2-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1
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n/an/a 1.45E+5n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant nNOS by microtiter plate assay


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, endothelial


(Homo sapiens (Human))
BDBM50086467
PNG
((S)-4-(2-Acetimidoylamino-ethylsulfanyl)-2-amino-b...)
Show SMILES CC(=N)NCCSCC[C@H](N)C(O)=O
Show InChI InChI=1S/C8H17N3O2S/c1-6(9)11-3-5-14-4-2-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1
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n/an/a 4.66E+5n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant eNOS by microtiter plate assay


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))
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))
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