Table 1 Glide XP results for the existing drug molecules with mutant and wild-type of BCR-ABL (T315I), by Schrödinger 9.3
Pubchem ID | Compound Name | Docking Score | HD:HA(Å) |
|---|---|---|---|
Mutant type of BCR-ABL (T315I) | |||
24826799 | Ponatinib | −11.917 | Glu286:OE2::N3(2.865), Met318:N::N5 (2.815), Ile360:O::N2 (3.457), Asp381:N:: O1(2.867) |
5328940 | Bosutinib | −5.310 | Asp381:OD2::n2(2.737), Ile360:N::N5 (3.047) |
24853523 | Bafetinib | −4.644 | Asp381:O::N3(2.720), Arg362:nh2::n8 (3.223) |
3062316 | Dasatinib | −4.220 | Ile360:O:O1(2.827), Arg362:NH1::O1(2.959)Ile360:N::O1(3.095) |
644241 | Nilotinib | −3.617 | Arg362:NH1::O1(2.810), Asp381:OD2:N2 (3.029) |
5291 | Imatinib | −3.460 | Glu292:OE2::N2(3.092), Ile360:O::N4 (3.027) |
Wild-type of BCR-ABL | |||
24826799 | Ponatinib | −10.285 | Met318: H::N5(1.9), Asp381: H:: O1 (2.1), Glu286: OE2::H17 (2.3), Asp 381: OD2:: H17 (2.3), Asp 381: OD2::H28 (2.5) |
5328940 | Bosutinib | −7.462 | Gly249: H::O3 (2.5), Asn322: HD21:N4 (2.0), Asn322: H:N4 (2.5) |
24853523 | Bafetinib | −10.188 | Asp381: OD2::H32 (1.9), ASP 381:H::O1 (2.1), GLU286: OE2::H19 (2.1), THR315: OG1::H23 (2.5), ASN322: H::N8 (2.7) |
3062316 | Dasatinib | −7.574 | GLU286: OE2::H15 (1.7) |
644241 | Nilotinib | −9.691 | Asp381: H:: O1 (2.3), Glu286: OE2::N2 (1.8) |
5291 | Imatinib | −10.047 | Asp381: OD2::N2(1.7), Asp381: H:: O1 (2.4), Glu 286: OE2::N3 (1.9) |
