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Compile Data Set for Download or QSAR

Found 47 hits Enz. Inhib. hit(s) with all data for entry = 50037236   
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))
BDBM50124519
PNG
(5,8-Difluoro-2-furan-2-yl-1,2-dihydro-quinazolin-4...)
Show SMILES NC1=NC(Nc2c(F)ccc(F)c12)c1ccco1 |t:1|
Show InChI InChI=1S/C12H9F2N3O/c13-6-3-4-7(14)10-9(6)11(15)17-12(16-10)8-2-1-5-18-8/h1-5,12,16H,(H2,15,17)
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50124537
PNG
(2-Cyclobutyl-5-fluoro-1,2-dihydro-quinazolin-4-yla...)
Show SMILES NC1=NC(Nc2cccc(F)c12)C1CCC1 |t:1|
Show InChI InChI=1S/C12H14FN3/c13-8-5-2-6-9-10(8)11(14)16-12(15-9)7-3-1-4-7/h2,5-7,12,15H,1,3-4H2,(H2,14,16)
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n/an/a 20n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50124531
PNG
(4-[4'-amino-5'-fluorospiro[hexahydropyridine-4,2'-...)
Show SMILES NC1=NC2(CCN(CC2)C(=O)c2ccc(cc2)C#N)Nc2cccc(F)c12 |t:1|
Show InChI InChI=1S/C20H18FN5O/c21-15-2-1-3-16-17(15)18(23)25-20(24-16)8-10-26(11-9-20)19(27)14-6-4-13(12-22)5-7-14/h1-7,24H,8-11H2,(H2,23,25)
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n/an/a 27n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50124521
PNG
(CHEMBL174290 | ethyl 4'-amino-5'-fluorospiro[hexah...)
Show SMILES CCOC(=O)N1CCC2(CC1)Nc1cccc(F)c1C(N)=N2 |c:22|
Show InChI InChI=1S/C15H19FN4O2/c1-2-22-14(21)20-8-6-15(7-9-20)18-11-5-3-4-10(16)12(11)13(17)19-15/h3-5,18H,2,6-9H2,1H3,(H2,17,19)
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n/an/a 35n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50124535
PNG
(1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[...)
Show SMILES NC1=NC2(CCN(CC2)C(=O)c2ccc(nc2)C#N)Nc2c(F)ccc(F)c12 |t:1|
Show InChI InChI=1S/C19H16F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25H,5-8H2,(H2,23,26)
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n/an/a 37n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50124533
PNG
(2-methylsulfanylethyl 4'-amino-5'-fluorospiro[hexa...)
Show SMILES CSCCOC(=O)N1CCC2(CC1)Nc1cccc(F)c1C(N)=N2 |c:24|
Show InChI InChI=1S/C16H21FN4O2S/c1-24-10-9-23-15(22)21-7-5-16(6-8-21)19-12-4-2-3-11(17)13(12)14(18)20-16/h2-4,19H,5-10H2,1H3,(H2,18,20)
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n/an/a 39n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50124532
PNG
(CHEMBL366978 | ethyl 4'-amino-5'-chlorospiro[hexah...)
Show SMILES CCOC(=O)N1CCC2(CC1)Nc1cccc(Cl)c1C(N)=N2 |c:22|
Show InChI InChI=1S/C15H19ClN4O2/c1-2-22-14(21)20-8-6-15(7-9-20)18-11-5-3-4-10(16)12(11)13(17)19-15/h3-5,18H,2,6-9H2,1H3,(H2,17,19)
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n/an/a 47n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50124520
PNG
(4-[4'-amino-5',8'-difluorospiro[hexahydropyridine-...)
Show SMILES NC1=NC2(CCN(CC2)C(=O)c2ccc(cc2)C#N)Nc2c(F)ccc(F)c12 |t:1|
Show InChI InChI=1S/C20H17F2N5O/c21-14-5-6-15(22)17-16(14)18(24)26-20(25-17)7-9-27(10-8-20)19(28)13-3-1-12(11-23)2-4-13/h1-6,25H,7-10H2,(H2,24,26)
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n/an/a 48n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50124529
PNG
(5-Fluoro-2-(4-fluoro-phenyl)-1,2-dihydro-quinazoli...)
Show SMILES NC1=NC(Nc2cccc(F)c12)c1ccc(F)cc1 |t:1|
Show InChI InChI=1S/C14H11F2N3/c15-9-6-4-8(5-7-9)14-18-11-3-1-2-10(16)12(11)13(17)19-14/h1-7,14,18H,(H2,17,19)
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n/an/a 50n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50124519
PNG
(5,8-Difluoro-2-furan-2-yl-1,2-dihydro-quinazolin-4...)
Show SMILES NC1=NC(Nc2c(F)ccc(F)c12)c1ccco1 |t:1|
Show InChI InChI=1S/C12H9F2N3O/c13-6-3-4-7(14)10-9(6)11(15)17-12(16-10)8-2-1-5-18-8/h1-5,12,16H,(H2,15,17)
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n/an/a 60n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50124525
PNG
(4'-amino-5'-fluorospiro[hexahydropyridine-4,2'-(1'...)
Show SMILES NC1=NC2(CCN(CC2)C(=O)c2ccsc2)Nc2cccc(F)c12 |t:1|
Show InChI InChI=1S/C17H17FN4OS/c18-12-2-1-3-13-14(12)15(19)21-17(20-13)5-7-22(8-6-17)16(23)11-4-9-24-10-11/h1-4,9-10,20H,5-8H2,(H2,19,21)
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n/an/a 67n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50030279
PNG
(2-Amino-5-(N'-methyl-guanidino)-pentanoic acid | C...)
Show SMILES CNC(=N)NCCCC(N)C(O)=O
Show InChI InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)
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n/an/a 90n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50063300
PNG
((L-N6-1-iminoethyl)lysine | (S)-6-Acetimidoylamino...)
Show SMILES CC(N)=NCCCC[C@H](N)C(O)=O |r,w:3.3|
Show InChI InChI=1S/C8H17N3O2/c1-6(9)11-5-3-2-4-7(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 100n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50098937
PNG
((S)-methyl 2-amino-5-(amino(nitroamino)methyleneam...)
Show SMILES COC(=O)[C@@H](N)CCCNC(N)=N[N+]([O-])=O |r,w:12.12|
Show InChI InChI=1S/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/t5-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50124519
PNG
(5,8-Difluoro-2-furan-2-yl-1,2-dihydro-quinazolin-4...)
Show SMILES NC1=NC(Nc2c(F)ccc(F)c12)c1ccco1 |t:1|
Show InChI InChI=1S/C12H9F2N3O/c13-6-3-4-7(14)10-9(6)11(15)17-12(16-10)8-2-1-5-18-8/h1-5,12,16H,(H2,15,17)
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AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelial nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50124526
PNG
(2-Furan-2-yl-1,2-dihydro-quinazolin-4-ylamine | CH...)
Show SMILES NC1=NC(Nc2ccccc12)c1ccco1 |t:1|
Show InChI InChI=1S/C12H11N3O/c13-11-8-4-1-2-5-9(8)14-12(15-11)10-6-3-7-16-10/h1-7,12,14H,(H2,13,15)
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n/an/a 200n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50124528
PNG
(CHEMBL170176 | ethyl 4'-amino-1H,1'H-spiro[piperid...)
Show SMILES CCOC(=O)N1CCC2(CC1)Nc1ccsc1C(N)=N2 |c:20|
Show InChI InChI=1S/C13H18N4O2S/c1-2-19-12(18)17-6-4-13(5-7-17)15-9-3-8-20-10(9)11(14)16-13/h3,8,15H,2,4-7H2,1H3,(H2,14,16)
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AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50030279
PNG
(2-Amino-5-(N'-methyl-guanidino)-pentanoic acid | C...)
Show SMILES CNC(=N)NCCCC(N)C(O)=O
Show InChI InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)
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n/an/a 330n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelial nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50030279
PNG
(2-Amino-5-(N'-methyl-guanidino)-pentanoic acid | C...)
Show SMILES CNC(=N)NCCCC(N)C(O)=O
Show InChI InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)
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n/an/a 340n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50124527
PNG
(2-Thiophen-2-yl-1,2-dihydro-quinazolin-4-ylamine |...)
Show SMILES NC1=NC(Nc2ccccc12)c1cccs1 |t:1|
Show InChI InChI=1S/C12H11N3S/c13-11-8-4-1-2-5-9(8)14-12(15-11)10-6-3-7-16-10/h1-7,12,14H,(H2,13,15)
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AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50124530
PNG
(2-Ethyl-1,2-dihydro-quinazolin-4-ylamine | CHEMBL1...)
Show SMILES CCC1Nc2ccccc2C(N)=N1 |c:12|
Show InChI InChI=1S/C10H13N3/c1-2-9-12-8-6-4-3-5-7(8)10(11)13-9/h3-6,9,12H,2H2,1H3,(H2,11,13)
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n/an/a 900n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50124535
PNG
(1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[...)
Show SMILES NC1=NC2(CCN(CC2)C(=O)c2ccc(nc2)C#N)Nc2c(F)ccc(F)c12 |t:1|
Show InChI InChI=1S/C19H16F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25H,5-8H2,(H2,23,26)
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n/an/a 1.00E+3n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50124537
PNG
(2-Cyclobutyl-5-fluoro-1,2-dihydro-quinazolin-4-yla...)
Show SMILES NC1=NC(Nc2cccc(F)c12)C1CCC1 |t:1|
Show InChI InChI=1S/C12H14FN3/c13-8-5-2-6-9-10(8)11(14)16-12(15-9)7-3-1-4-7/h2,5-7,12,15H,1,3-4H2,(H2,14,16)
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n/an/a 1.00E+3n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50124539
PNG
(2-Cyclopropyl-1,2-dihydro-quinazolin-4-ylamine | C...)
Show SMILES NC1=NC(Nc2ccccc12)C1CC1 |t:1|
Show InChI InChI=1S/C11H13N3/c12-10-8-3-1-2-4-9(8)13-11(14-10)7-5-6-7/h1-4,7,11,13H,5-6H2,(H2,12,14)
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n/an/a 1.10E+3n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50124538
PNG
(2-Cyclobutyl-1,2-dihydro-quinazolin-4-ylamine | CH...)
Show SMILES NC1=NC(Nc2ccccc12)C1CCC1 |t:1|
Show InChI InChI=1S/C12H15N3/c13-11-9-6-1-2-7-10(9)14-12(15-11)8-4-3-5-8/h1-2,6-8,12,14H,3-5H2,(H2,13,15)
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n/an/a 1.10E+3n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50063300
PNG
((L-N6-1-iminoethyl)lysine | (S)-6-Acetimidoylamino...)
Show SMILES CC(N)=NCCCC[C@H](N)C(O)=O |r,w:3.3|
Show InChI InChI=1S/C8H17N3O2/c1-6(9)11-5-3-2-4-7(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 1.50E+3n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50124524
PNG
(2-Phenyl-1,2-dihydro-quinazolin-4-ylamine | 2-phen...)
Show SMILES NC1=NC(Nc2ccccc12)c1ccccc1 |t:1|
Show InChI InChI=1S/C14H13N3/c15-13-11-8-4-5-9-12(11)16-14(17-13)10-6-2-1-3-7-10/h1-9,14,16H,(H2,15,17)
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n/an/a 2.50E+3n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50063300
PNG
((L-N6-1-iminoethyl)lysine | (S)-6-Acetimidoylamino...)
Show SMILES CC(N)=NCCCC[C@H](N)C(O)=O |r,w:3.3|
Show InChI InChI=1S/C8H17N3O2/c1-6(9)11-5-3-2-4-7(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 2.60E+3n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelial nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50098937
PNG
((S)-methyl 2-amino-5-(amino(nitroamino)methyleneam...)
Show SMILES COC(=O)[C@@H](N)CCCNC(N)=N[N+]([O-])=O |r,w:12.12|
Show InChI InChI=1S/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/t5-/m0/s1
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n/an/a 2.70E+3n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelial nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50124520
PNG
(4-[4'-amino-5',8'-difluorospiro[hexahydropyridine-...)
Show SMILES NC1=NC2(CCN(CC2)C(=O)c2ccc(cc2)C#N)Nc2c(F)ccc(F)c12 |t:1|
Show InChI InChI=1S/C20H17F2N5O/c21-14-5-6-15(22)17-16(14)18(24)26-20(25-17)7-9-27(10-8-20)19(28)13-3-1-12(11-23)2-4-13/h1-6,25H,7-10H2,(H2,24,26)
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n/an/a 3.30E+3n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50124529
PNG
(5-Fluoro-2-(4-fluoro-phenyl)-1,2-dihydro-quinazoli...)
Show SMILES NC1=NC(Nc2cccc(F)c12)c1ccc(F)cc1 |t:1|
Show InChI InChI=1S/C14H11F2N3/c15-9-6-4-8(5-7-9)14-18-11-3-1-2-10(16)12(11)13(17)19-14/h1-7,14,18H,(H2,17,19)
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n/an/a 3.50E+3n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50207159
PNG
(2-aminoguanidine | 2-azanylguanidine | AMINOGUANID...)
Show SMILES NNC(N)=N
Show InChI InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)
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n/an/a 3.90E+3n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50124540
PNG
(2-Cyclopentyl-1,2-dihydro-quinazolin-4-ylamine | C...)
Show SMILES NC1=NC(Nc2ccccc12)C1CCCC1 |t:1|
Show InChI InChI=1S/C13H17N3/c14-12-10-7-3-4-8-11(10)15-13(16-12)9-5-1-2-6-9/h3-4,7-9,13,15H,1-2,5-6H2,(H2,14,16)
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n/an/a 4.50E+3n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50124537
PNG
(2-Cyclobutyl-5-fluoro-1,2-dihydro-quinazolin-4-yla...)
Show SMILES NC1=NC(Nc2cccc(F)c12)C1CCC1 |t:1|
Show InChI InChI=1S/C12H14FN3/c13-8-5-2-6-9-10(8)11(14)16-12(15-9)7-3-1-4-7/h2,5-7,12,15H,1,3-4H2,(H2,14,16)
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n/an/a 4.60E+3n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelial nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50207159
PNG
(2-aminoguanidine | 2-azanylguanidine | AMINOGUANID...)
Show SMILES NNC(N)=N
Show InChI InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)
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n/an/a 5.90E+3n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50124534
PNG
(2-Methyl-1,2-dihydro-quinazolin-4-ylamine | 2-meth...)
Show SMILES CC1Nc2ccccc2C(N)=N1 |c:11|
Show InChI InChI=1S/C9H11N3/c1-6-11-8-5-3-2-4-7(8)9(10)12-6/h2-6,11H,1H3,(H2,10,12)
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n/an/a 9.80E+3n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50124531
PNG
(4-[4'-amino-5'-fluorospiro[hexahydropyridine-4,2'-...)
Show SMILES NC1=NC2(CCN(CC2)C(=O)c2ccc(cc2)C#N)Nc2cccc(F)c12 |t:1|
Show InChI InChI=1S/C20H18FN5O/c21-15-2-1-3-16-17(15)18(23)25-20(24-16)8-10-26(11-9-20)19(27)14-6-4-13(12-22)5-7-14/h1-7,24H,8-11H2,(H2,23,25)
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n/an/a 1.20E+4n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50098937
PNG
((S)-methyl 2-amino-5-(amino(nitroamino)methyleneam...)
Show SMILES COC(=O)[C@@H](N)CCCNC(N)=N[N+]([O-])=O |r,w:12.12|
Show InChI InChI=1S/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/t5-/m0/s1
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n/an/a 1.40E+4n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50124541
PNG
(2-Ethyl-2-methyl-1,2-dihydro-quinazolin-4-ylamine ...)
Show SMILES CCC1(C)Nc2ccccc2C(N)=N1 |c:13|
Show InChI InChI=1S/C11H15N3/c1-3-11(2)13-9-7-5-4-6-8(9)10(12)14-11/h4-7,13H,3H2,1-2H3,(H2,12,14)
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n/an/a 3.20E+4n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50124536
PNG
(1,2-Dihydro-quinazolin-4-ylamine | CHEMBL171798)
Show SMILES NC1=NCNc2ccccc12 |t:1|
Show InChI InChI=1S/C8H9N3/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-4,10H,5H2,(H2,9,11)
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n/an/a 4.00E+4n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50124521
PNG
(CHEMBL174290 | ethyl 4'-amino-5'-fluorospiro[hexah...)
Show SMILES CCOC(=O)N1CCC2(CC1)Nc1cccc(F)c1C(N)=N2 |c:22|
Show InChI InChI=1S/C15H19FN4O2/c1-2-22-14(21)20-8-6-15(7-9-20)18-11-5-3-4-10(16)12(11)13(17)19-15/h3-5,18H,2,6-9H2,1H3,(H2,17,19)
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n/an/a 4.00E+4n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50124528
PNG
(CHEMBL170176 | ethyl 4'-amino-1H,1'H-spiro[piperid...)
Show SMILES CCOC(=O)N1CCC2(CC1)Nc1ccsc1C(N)=N2 |c:20|
Show InChI InChI=1S/C13H18N4O2S/c1-2-19-12(18)17-6-4-13(5-7-17)15-9-3-8-20-10(9)11(14)16-13/h3,8,15H,2,4-7H2,1H3,(H2,14,16)
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n/an/a 5.00E+4n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50124523
PNG
(2,2-Dimethyl-1,2-dihydro-quinazolin-4-ylamine | CH...)
Show SMILES CC1(C)Nc2ccccc2C(N)=N1 |c:12|
Show InChI InChI=1S/C10H13N3/c1-10(2)12-8-6-4-3-5-7(8)9(11)13-10/h3-6,12H,1-2H3,(H2,11,13)
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n/an/a 5.20E+4n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50124525
PNG
(4'-amino-5'-fluorospiro[hexahydropyridine-4,2'-(1'...)
Show SMILES NC1=NC2(CCN(CC2)C(=O)c2ccsc2)Nc2cccc(F)c12 |t:1|
Show InChI InChI=1S/C17H17FN4OS/c18-12-2-1-3-13-14(12)15(19)21-17(20-13)5-7-22(8-6-17)16(23)11-4-9-24-10-11/h1-4,9-10,20H,5-8H2,(H2,19,21)
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n/an/a 7.00E+4n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50124528
PNG
(CHEMBL170176 | ethyl 4'-amino-1H,1'H-spiro[piperid...)
Show SMILES CCOC(=O)N1CCC2(CC1)Nc1ccsc1C(N)=N2 |c:20|
Show InChI InChI=1S/C13H18N4O2S/c1-2-19-12(18)17-6-4-13(5-7-17)15-9-3-8-20-10(9)11(14)16-13/h3,8,15H,2,4-7H2,1H3,(H2,14,16)
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n/an/a 1.00E+5n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelial nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50124521
PNG
(CHEMBL174290 | ethyl 4'-amino-5'-fluorospiro[hexah...)
Show SMILES CCOC(=O)N1CCC2(CC1)Nc1cccc(F)c1C(N)=N2 |c:22|
Show InChI InChI=1S/C15H19FN4O2/c1-2-22-14(21)20-8-6-15(7-9-20)18-11-5-3-4-10(16)12(11)13(17)19-15/h3-5,18H,2,6-9H2,1H3,(H2,17,19)
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n/an/a 1.00E+5n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelial nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50207159
PNG
(2-aminoguanidine | 2-azanylguanidine | AMINOGUANID...)
Show SMILES NNC(N)=N
Show InChI InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)
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n/an/a 1.00E+5n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelial nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair