Structure | pIC50 (prd) | Free binding energy (kcal/mol) | Amio acid interacted |
---|---|---|---|
Abiraterone | – | − 10.3 | Ala113, Gly301, Arg239, Asn202, Ile206, Glu305, Ala302, Val482, Val483, Ile371, Ile205, Phe114, Thr306, Cys442, Val366, Ala367, Leu209, Tyr201 |
Compound no. 60 with highest Activity | 6.03 | − 8.1 | Ala113, Gly301, Asp298, Gly444, Val483, Val366, Ala302, Ala367, Ile299, Ile443, Ile371, Glu305, Phe435, Cys442, Gly303, Ile371, Pro434, Leu447, Ile112, Phe114, Thr306 |
Azaleatin | 4.36 | − 8.1 | Ile205, Val482, Asp298, Ala302, Ala113, Asn202, Gly297 |
Gossypetin | 4.59 | − 8.5 | Asn202, Arg239 Ile205, Ala105, Ala302, Ala113 |
Isorhamnetin | 4.68 | − 8.0 | Ala113, Gly301, Asp298, Gly297, Arg239, Val236, Ala105, Ile205, Tyr201, Asn202, Ile206, Glu305, Ala302, Val482, Val483, Ile371 |
Myricetin | 4.21 | − 8.2 | Ala113, Gly301, Asp298, Gly297, Arg239, Phe114, Phe300, Ile205, Tyr201, Asn202, Ile206, Glu305, Ala302, Val482, Val483, Ile371 |
Pachypodol | 4.35 | − 7.9 | Ala113, Ala105, Gly301, Arg239, Ile205, Asn202, Ile206, Glu305, Ala302, Val482, Val483, Ile371, Val236, Thr306 |
Quercetin | 4.25 | − 8.4 | Ala113, Ala105, Gly301, Arg239, Ile205, Asn202, Ile206, Glu305, Ala302, Val482, Val483, Il371, Val236, Thr306, Phe114, Tyr201 |
Rhamnazin | 4.66 | -8.3 | Ala113, Ala105, Gly301, Arg239, Ile205, Asn202, Ile206, Glu305, Ala302, Val482, Val483, Ile371, Val236, Tyr201, Asp298, Gly297, Ala367, Ala105, Val366 |
Rhamnetin | 4.45 | − 8.2 | Ala113, Gly301, Arg239, Ile205, Asn202, Ile206, Ala302, Val482, Val483, Ile371, Asp298, Gly297, Ala367, Tyr201 |