Target molecule number (TM#) | IUPAC name | Molecular weight (g/mol) | Number of hydrogen bond donors | Number of hydrogen bond acceptors | CLogP range | ||
TM40 | 4-aminonaphthalene-1,2-dione | 173.171 | Pose 4 | 1 | Pose 4 | 1 | 1.55 - 2.43 |
Pose 6 | 3 | Pose 6 | 3 | ||||
Pose 7 | 3 | Pose 7 | 3 | ||||
Pose 8 | 2 | Pose 8 | 2 | ||||
Pose 9 | 1 | Pose 9 | 1 | ||||
TM65 | 3,4-dioxonaphthalene-1-sulfonic acid | 238.213 | Pose 1 | 2 | Pose 1 | 2 | −0.55 - 2.77 |
Pose 4 | 2 | Pose 4 | 1 | ||||
Pose 5 | 2 | Pose 5 | 2 | ||||
Pose 7 | 2 | Pose 7 | 3 | ||||
TM66 | 4,8-diamino-2,6-dibromonaphthalene-1,5-dione | 345.978 | Pose 1 | 1 | Pose 1 | 1 | 1.28 - 3.51 |
Pose 3 | 1 | Pose 3 | 1 | ||||
Pose 4 | 2 | Pose 4 | 2 | ||||
Pose 5 | 1 | Pose 5 | 1 | ||||
Pose 6 | 1 | Pose 6 | 1 | ||||
Pose 7 | 2 | Pose 7 | 2 | ||||
Pose 9 | 1 | Pose 9 | 1 | ||||
TM81 | 2-nitrosonaphthalen-1-ol | 173.171 | Pose 1 | 1 | Pose 1 | 1 | 2.43 - 2.70 |
Pose 2 | 2 | Pose 2 | 2 | ||||
Pose 5 | 1 | Pose 5 | 1 | ||||
Pose 7 | 2 | Pose 7 | 2 | ||||
Pose 8 | 2 | Pose 8 | 2 | ||||
TM94 | 2-chloro-3-[3-(dimethylamino)propylamino]naphthalene-1,4-dione | 292.763 | Pose 1 | 1 | Pose 1 | 1 | 2.36 - 3.56 |
Pose 5 | 1 | Pose 5 | 1 | ||||
Pose 6 | 1 | Pose 6 | 1 | ||||
Pose 7 | 2 | Pose 7 | 2 | ||||
Pose 8 | 1 | Pose 8 | 1 | ||||
Pose 9 | 1 | Pose 9 | 1 | ||||
TM165 | 1-[4-(3-azidopropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione | 475.509 | Pose 1 | 3 | Pose 1 | 3 | 2.62 - 3.88 |
Pose 2 | 2 | Pose 2 | 2 | ||||
Pose 3 | 4 | Pose 3 | 5 | ||||
Pose 4 | 1 | Pose 4 | 1 | ||||
Pose 6 | 2 | Pose 6 | 3 | ||||
Pose 8 | 3 | Pose 8 | 3 | ||||
Pose 9 | 3 | Pose 9 | 3 |