TABLE 1
Compounds identified by docking to M2 receptor
| Compound ID (ZINC ID)a | Structure | Docking Rankb | M2Ki ± S.E.M.c | M3Ki ± S.E.M. | Tcd | Closest Analoge |
|---|---|---|---|---|---|---|
| 1 (C30009023) |  | 241f | 390 ± 32 nM | 130 ± 3 nM | 0.47 |  |
| 2 (C01571130) |  | 337g | 17 ± 2 μM | N.D. | 0.25 |  |
| 3 (C02293082) |  | 379g | 38 ± 6 μM | N.D. | 0.23 |  |
| 4 (C04202452) |  | 89g | 39 ± 3 μM | N.D. | 0.30 |  |
| 5 (C13283175) |  | 198f | 1.2 ± 0.2 μM | 360 ± 65 nM | 0.42 |  |
| 6 (C32628700) |  | 100g | 33 ± 8 μM | N.D. | 0.23 |  |
| 7 (C32810363) |  | 299g | 21 ± 5 μM | N.D. | 0.24 |  |
| 8 (C48231657) |  | 58f | 6.6 ± 1.4 μM | 1.8 ± 1.3 μM | 0.26 |  |
| 9 (C58162941) |  | 186g | 22 ± 4 μM | N.D. | 0.24 |  |
| 10 (C58406123) |  | 46f | 4.7 ± 0.8 μM | 5.8 ± 0.5 μM | 0.32 |  |
| 11 (C58857984) |  | 370f | 2.0 ± 0.1 μM | 1.2 ± 0.4 μM | 0.46 |  |
| 12 (C04547851) |  | Analog of Compound 5 | 1.6 ± 0.1 μM | 290 ± 48 nM | 0.49 |  |
N.D., not determined.
↵a From http://zinc.docking.org.
↵b Out of 3.1 million fragments and “lead-like” molecules docked to the M2 receptor.
↵c Values are from a minimum of two independent measurements performed in triplicate.
↵d ECFP4-based Tanimoto coefficient to the most similar muscarinic ligand in ChEMBL.
↵e Most similar molecule in ChEMBL.
↵f Rank among to 2,662,342 lead-like compounds.
↵g Rank among 357594 fragments.