Table 1.
Two-dimensional chemical structures and expected fast and expensive vina docking scores (in kcal/mol) for the top 42 potential NPAtlas compounds against the Bcl-2 protein compared to venetoclax a.
| Compound Name/Code | Two-Dimensional Chemical Structure |
Docking Score (kcal/mol) | Compound Name/Code | Two-Dimensional Chemical Structure |
Docking Score (kcal/mol) | ||
|---|---|---|---|---|---|---|---|
| Fast | Expensive | Fast | Expensive | ||||
| Venetoclax |
|
−10.6 | −10.6 | NPA018272 (Landomycin Y) |
|
−11.3 | −11.4 |
| NPA002200 (Saquayamycin F) |
|
−12.0 | −12.0 | NPA012375 (VM-55595) |
|
−11.4 | −11.4 |
| NPA032668 (Landomycin M) |
|
−11.7 | −11.8 | NPA008326 (N-hydroxy-6-epi-stephacidin A) |
|
−11.3 | −11.3 |
| NPA004880 (Saquayamycin E) |
|
−11.7 | −11.7 | NPA025253 (Shearilicine) |
|
−11.3 | −11.3 |
| NPA021302 (Paraherquamide F) |
|
−11.6 | −11.0 | NPA019494 (Landomycin T) |
|
−11.2 | −11.2 |
| NPA008122 (Naseseazine C) |
|
−11.5 | −11.5 | NPA005301 (Marcfortine C) |
|
−11.1 | −11.2 |
| NPA005183 (Landomycin W) |
|
−11.3 | −11.2 | NPA001007 (Landomycin U) |
|
−10.8 | −10.9 |
| NPA003114 (Fradimycin B) |
|
−11.1 | −11.1 | NPA032617 (Taichunamide B) |
|
−10.8 | −10.8 |
| NPA022085 (Versiquinazoline C) |
|
−11.1 | −11.1 | NPA032380 (Mangrovamide A) |
|
−10.8 | −10.8 |
| NPA016707 (Galtamycin B) |
|
−11.4 | −11.1 | NPA032307 (Waikikiamide B) |
|
−10.8 | −10.8 |
| NPA031305 (Chloroxaloterpin A) |
|
−11.0 | −11.0 | NPA010784 (Stephacidin A) |
|
−10.7 | −10.8 |
| NPA024299 (Asperversiamide B) |
|
−11.0 | −11.0 | NPA008251 (Landomycin Q) |
|
−10.9 | −10.8 |
| NPA018626 (Sterhirsutin H) |
|
−11.0 | −11.0 | NPA002417 (Landomycin V) |
|
−10.8 | −10. |
| NPA013855 (CJ-17665) |
|
−10.9 | −11.0 | NPA025114 (Tomophagusin A) |
|
−10.7 | −10.7 |
| NPA032618 (Taichunamide C) |
|
−10.9 | −10.9 | NPA014914 (5-chlorosclerotiamide) |
|
−10.7 | −10.7 |
| NPA020206 ((+)-6-epi-stephacidin A) |
|
−10.9 | −10.9 | NPA012265 (N05WA963A) |
|
−10.7 | −10.7 |
| NPA010050 (Shearinine H) |
|
−10.9 | −10.8 | NPA012190 (Paraherquamide K) |
|
−10.7 | −10.7 |
| NPA011832 (Sterhirsutin I) |
|
−10.7 | −10.7 | NPA004417 (29-N-demethylparaherquamide K) |
|
−10.7 | −10.7 |
| NPA010595 (Neocitreamicin II) |
|
−10.7 | −10.7 | NPA004402 (Notoamide I) |
|
−10.7 | −10.7 |
| NPA007920 ((+)naseseazine A) |
|
−10.7 | −10.7 | NPA003296 (Ganodermalactone G) |
|
−10.7 | −10.7 |
| NPA006989 (PI-087) |
|
−10.7 | −10.7 | NPA001446 (Austamide) |
|
−10.7 | −10.7 |
| NPA006530 (N05WA963D) |
|
−10.7 | −10.7 | ||||
a Data ranked based on the expensive docking scores.