Kahn, I.; Lomaka, A.; Karelson, M. Topological Fingerprints as an Aid in Finding Structural Patterns for LRRK2 Inhibition. Mol. Inf. 2014, 33, 269-275.
Compound
| ID: | CHEMBL1727312 | |
|---|---|---|
| Name: | 5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one | |
| Description: | ||
| Labels: | Testing | |
| CAS: | ||
| InChi Code: | InChI=1S/C13H10N2O/c16-13-9-5-1-2-6-10(9)14-11-7-3-4-8-12(11)15-13/h1-8,14H,(H,15,16) |
Properties
pKi: LRRK2 inhibition as log(1/Ki)
| Value | Source or prediction |
|---|---|
| 4.5 |
experimental value |
| 4.607907 |
pls: PLS model of diverse drug-like compounds (Validation set) |
| 5.162375 |
bmlr: MLR model of diverse drug-like compounds (Validation set) |