| Index | Ligand Name | Structure | PDB code | ligand desolvation |
| 1 | kl4 | Structure of human endothelial nitric oxide synthase heme domain in complex with (S)-6-(3-fluoro-5-(2-(pyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | 6nh3 | 92.07 |
| 2 | 4v4 | Structure of bovine endothelial nitric oxide synthase heme domain in complex with N1-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)phenyl)-N1, N2-dimethylethane-1,2-diamine | 4uh7 | 91.17 |
| 3 | q1t | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-(methyl(2-(methylamino)ethyl)amino)benzonitrile | 4uha | 90.94 |
| 4 | s85 | Structure of bovine endothelial nitric oxide synthase heme domain in complex with N1-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5- fluorophenyl)-N1,N2-dimethylethane-1,2-diamine | 4uh9 | 90.47 |
| 5 | 2sn | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-(((3-((Dimethylamino)methyl)phenyl)amino)methyl) quinolin-2-amine | 5adn | 89.94 |
| 6 | m4r | Structure of human endothelial nitric oxide synthase heme domain in complex with (R)-3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)propyl)benzonitrile | 5uob | 89.61 |
| 7 | w64 | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(2-(5-(4-methylpiperazin-1-yl)pyridin-3-yl) ethyl)pyridin-2-amine | 5fvy | 89.4 |
| 8 | m94 | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-((3-(2-(Methylamino)ethyl)phenoxy)methyl)quinolin-2- amine | 5adj | 89.04 |
| 9 | m85 | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-((3-(Methylamino)methyl)phenoxy)methyl)quinolin-2- amine | 5adl | 88.97 |
| 10 | f2j | Structure of the human endothelial nitric oxide synthase heme domain in complex with N-(1-(Piperidin-4-yl)indolin-5-yl)thiophene-2-carboximidamide | 6cif | 87.42 |
| 11 | 7m3 | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-((3-(Dimethylamino)methyl)phenoxy)methyl)quinolin-2- amine | 5adk | 87.05 |
| 12 | w69 | Structure of human endothelial nitric oxide synthase heme domain in complex with HW69 | 6av7 | 86.97 |
| 13 | kl7 | Structure of the human endothelial nitric oxide synthase heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-2,6-difluorophenethyl)-4-methylpyridin-2-amine | 6nh6 | 86.58 |
| 14 | at2 | Structure of bovine eNOS oxygenase domain with inhibitor AR-C95791 | 3e7s | 86.12 |
| 15 | 8ey | Structure of human endothelial nitric oxide synthase heme domain in complex with 3-[(2-Amino-4-methylquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile | 5uoa | 85.6 |
| 16 | kma | Structure of human endothelial nitric oxide synthase heme domain in complex with (R)-6-(3-fluoro-5-(2-(pyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | 6nh2 | 85.38 |
| 17 | xeb | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-((4-CHLORO-3-((METHYLAMINO)METHYL) PHENOXY)METHYL)QUINOLIN-2-AMINE in the absence of acetate | 5fj3 | 85.19 |
| 18 | ji5 | Structure of endothelial nitric oxide synthase heme domain complexed with N1-[(3'R,4'R)-4'-((6""-amino-4""-methylpyridin-2""-yl)methyl)pyrrolidin-3'-yl]-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride | 3jwx | 84.62 |
| 19 | xeb | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-((4-CHLORO-3-((METHYLAMINO)METHYL) PHENOXY)METHYL)QUINOLIN-2-AMINE | 5fj2 | 83.83 |
| 20 | kmm | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-2,5,6-trifluorophenethyl)-4-methylpyridin-2-amine | 6nh7 | 83.74 |
| 21 | kla | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-fluoro-5-(2-((2R,4S)-4-fluoropyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | 6nh4 | 83.18 |
| 22 | pqw | structure of bovine endothelial nitric oxide synthase heme domain in complex with n'-[4-[[(2s,4r)-4-[3-[(c-thiophen-2-ylcarbonimidoyl)amino]phenoxy]pyrrolidin-2-yl]methoxy]phenyl]thiophene-2-carboximidamide | 4upt | 82.97 |
| 23 | kld | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-fluoro-5-(2-((2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | 6nh5 | 82.63 |
| 24 | s5d | Structure of bovine endothelial nitric oxide synthase heme domain in complex with (R)-6-(2-Amino-2-(3-(2-(6-amino-4-methylpyridin-2-yl) ethyl)phenyl)ethyl)-4-methylpyridin-2-amine | 4cty | 82.63 |
| 25 | kms | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(5-(3-(dimethylamino)propyl)-2,3,4-trifluorophenethyl)-4-methylpyridin-2-amine | 6nh8 | 81.77 |
| 26 | 8j4 | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-[(3-Ethyl-5-((methylamino)methyl)phenoxy)methyl]quinolin-2-amine | 5uo9 | 81.28 |
| 27 | hw1 | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 6-(5-(((3R,4R)-4-((6-AMINO-4-METHYLPYRIDIN-2-YL)METHYL) PYRROLIDIN-3-YL)OXY)PENTYL)-4-METHYLPYRIDIN-2-AMINE | 4cwy | 81.05 |
| 28 | 7r2 | Structure of human endothelial nitric oxide synthase heme domain in complex with N-(1-(2-(Ethyl(methyl)amino)ethyl)-1,2,3,4-tetrahydroquino-lin-6-yl)thiophene-2-carboximidamide | 6cie | 80.86 |
| 29 | hw0 | ALPHA-KETOGLUTARATE-DEPENDENT DIOXYGENASE COMPLEX1 | 4cwx | 80.68 |
| 30 | 3xf | Structure of endothelial nitric oxide synthase heme domain complexed with N1-{(3'S,4'S)-4'-[(6""-amino-4""-methylpyridin-2""-yl)methyl]pyrrolidin-3'-yl}- N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride | 3nlt | 80.66 |
| 31 | 8ey | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 3-[(2-Amino-4-methylquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile | 5uod | 80.65 |
| 32 | knv | Structure of human endothelial nitric oxide synthase heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(1-methylazetidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | 6nhf | 80.15 |
| 33 | qj8 | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 6-((((3R,5S)-5-(((6-amino-4-methylpyridin-2-yl)methoxy)methyl)pyrrolidin-3-yl)oxy)methyl)-4-methylpyridin-2-amine | 4luw | 80 |
| 34 | xh8 | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-(((3-(Pyridin-3-yl)propyl)amino)methyl)quinolin-2-amine | 5vv7 | 78.76 |
| 35 | 8fd | Structure of human endothelial nitric oxide synthase heme domain in complex with (S)-3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)propyl)benzonitrile | 5uoc | 78 |
| 36 | w68 | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-Fluoro-5-(3-(methylamino)propyl)phenethyl)-4-methylpyridin-2-amine | 6av6 | 77.14 |
| 37 | hw8 | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 4-METHYL-6-(((3R,4R)-4-((5-(PYRIDIN-2-YL)PENTYL)OXY) PYRROLIDIN-3-YL)METHYL)PYRIDIN-2-AMINE | 4cwv | 76.49 |
| 38 | 6e5 | Structure of bovine endothelial nitric oxide synthase heme domain in complex with N-[3-({[(3S,5S)-5-{[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)oxy]methyl}pyrrolidin-3-yl]oxy}methyl) phenyl]thiophene-2-carboximidamide | 4ups | 75.31 |
| 39 | i5u | Structure of bovine endothelial nitric oxide synthase heme domain in complex with N',N'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediylbenzene-3,1-diyl)}dithiophene-2-carboximidamide | 4upq | 73.81 |