S.No. |
Compounds |
Residues involved in polar interactions |
Residues involved in non-polar interactions |
Glide e-model |
Glide energy |
XP GScore |
1. |
Compound C01 (ZINC00518605) |
Leu168, His170, Tyr227 |
Leu86, Val94, Leu96, Val145, Phe165, Val167, Leu168, Leu220, Tyr227, Ile228 and Leu231 |
-72.51 |
-54.61 |
-11.31 |
2. |
Compound C02 (ZINC02154892) |
Leu168, His170, Lys174, Tyr227 |
Leu86, Val94, Ala107, Val145, Phe165, Val167, Leu220, Leu231, Ala496 |
-92.63 |
-60.29 |
-12.40 |
3. |
Compound C03 ZINC23127139 |
Leu168, Asp497, His170 |
Val94, Lue96, Ala107, Lys109, Val145, Phe165, Val167, Leu220 Leu231, Val223, Tyr227, Ile228, Ala496 |
-80.70 |
-47.34 |
-12.01 |
4. |
Compound C04 ZINC28182826 |
Leu168, Asn218, Asp497 |
Leu86, Val94, Leu96, Ala107, Lys109, Val145, Val167, Phe165, Lys215, Leu220 Val223, Ile228, Leu231, Tyr227, Ala496 |
-75.41 |
-46.37 |
-11.34 |
5. |
Compound C05 ZINC62001834 |
Leu168, Asp497, Tyr227 |
Leu86, Val94, Leu96, Ala107, Leu128, Val145, Phe165, Val167, Leu220, Val223, Ile228, Leu231, Ala496, Leu498 |
-74.92 |
-47.52 |
-12.46 |
6. |
Compound C06 (ZINC70666371) |
Leu168, Tyr227, Asp497 |
Leu86, Val94, Leu96, Leu128, Val145, Phe165, Val167, Leu220, Val223, Leu231, Ala496, Leu498 |
-72.51 |
-45.24 |
-11.13 |
7. |
SRPIN340 [17] |
Leu168 |
Leu86, Ala107, Val145, Leu168, Phe165, Val167, Val223, Tyr227, Leu231 |
- 75.89 |
- 47.86 |
- 9.61 |
8. |
SPHINX31 [14] |
Leu168, Lys109 |
Leu86, Trp88, Gly89, Ser92, Val94, Ala107, Phe165, Glu166, Val167, Gly169, His170, Leu220, Ala496 and Asp497 |
- |
- |
- |
9. |
Compound I [14] |
Leu168 |
Leu86, Tyr88, Gly89, Ser92, Val94, Ala107, Phe165, Glu166, Val167, Gly169, His170, Leu220, Ala496 and Asp497 |
- |
- |
- |
10. |
Alectinib [24] |
Leu168 |
Arg84, Leu86, Val94, Ala107, Phe165, Val167, His170, Leu220, Val223, Tyr227, Leu231 |
- |
- |
- |