1DD1-A-MD418 | | | 1 - 100 ns | 49 | | | |
1L2Y-A-MD4 | 1L2Y | | 100 - 100000 ps | 991 | 2018-02-27 | | |
1L2Y-A-MD49 | 2OTU | | 100 - 100000 ps | 1000 | 2019-08-09 | | |
1L2Y-A-MD50 | 2OTU | | 100 - 100000 ps | 1000 | 2019-08-09 | | |
1L2Y-A-MD51 | 2OTU | | 100 - 100000 ps | 1000 | 2019-08-09 | | |
1L2Y-A-MD52 | 2OTU | | 100 - 100000 ps | 1000 | 2019-08-09 | | |
1L2Y-A-MD53 | 2OTU | | 100 - 100000 ps | 1000 | 2019-08-13 | | |
1L2Y-A-MD54 | 2OTU | | 100 - 100000 ps | 1000 | 2019-08-13 | | |
1L2Y-A-MD55 | 2OTU | | 100 - 100000 ps | 1000 | 2019-08-13 | | |
1L2Y-A-MD56 | 2OTU | | 100 - 100000 ps | 1000 | 2019-08-13 | | |
1L2Y-A-MD57 | 2OTU | | 100 - 100000 ps | 1000 | 2019-08-13 | | |
1L2Y-A-MD58 | 2OTU | | 100 - 100000 ps | 1000 | 2019-08-13 | | |
1S2C-A -MD355 | | | 10 - 100 ns | 10 | | | |
1UBQ-A-MD61 | | | 1 - 10000 fs | 446 | | | |
1ZUA-A-MD353 | | | 10 - 100 ns | 10 | | | |
2AXA-A-MD59 | 2AXA | FHM | 10100 - 11000 ps | 10 | 2019-08-13 | | |
2FZ8-A-MD352 | | | 10 - 100 ns | 58 | | | |
2FZD-A-MD352 | | | 10 - 100 ns | 10 | | | |
3ALZ-A-MD467 | 3ALZ | | - | 1 | 2024-03-27 | | |
3ALZ-A-MD470 | 3ALZ | | - | 1 | 2024-03-27 | | |
3ALZ-A-MD471 | 3ALZ | | - | 1 | 2024-03-28 | | |
3ALZ-A-MD472 | 3ALZ | | - | 1 | 2024-03-28 | | |
3ALZ-A-MD473 | 3ALZ | | - | 1 | 2024-03-28 | | |
3ALZ-A-MD474 | 3ALZ | | - | 1 | 2024-03-28 | | |
3ALZ-A-MD475 | 3ALZ | | - | 1 | 2024-03-28 | | |
3ALZ-A-MD476 | 3ALZ | | - | 1 | 2024-03-28 | | |
3ALZ-A-MD477 | 3ALZ | | - | 1 | 2024-03-28 | | |
3ALZ-A-MD478 | 3ALZ | | - | 1 | 2024-03-28 | | |
3ALZ-A-MD479 | 3ALZ | | - | 1 | 2024-03-28 | | |
3ALZ-A-MD480 | 3ALZ | | - | 1 | 2024-03-28 | | |
3ALZ-A-MD481 | 3ALZ | | - | 1 | 2024-03-28 | | |
3ALZ-A-MD482 | 3ALZ | | - | 1 | 2024-03-28 | | |
3ALZ-A-MD483 | 3ALZ | | - | 1 | 2024-04-05 | | |
3B5R-A-MD59 | 3B5R | B5R | 10100 - 11000 ps | 10 | 2019-08-13 | | |
3B66-A-MD59 | 3B66 | B66 | 10100 - 11000 ps | 10 | 2019-08-13 | | |
3B67-A-MD59 | 3B67 | B67 | 10100 - 11000 ps | 10 | 2019-08-13 | | |
3B68-A-MD59 | 3B68 | B68 | 10100 - 11000 ps | 10 | 2019-08-13 | | |
3R43-A -MD355 | | | 10 - 100 ns | 10 | | | |
3R58-A -MD355 | | | 10 - 100 ns | 10 | | | |
3R6I-A -MD355 | | | 10 - 100 ns | 10 | | | |
3R7M-A -MD355 | | | 10 - 100 ns | 10 | | | |
3R8G-A -MD355 | | | 10 - 100 ns | 10 | | | |
3R8H-A -MD355 | | | 10 - 100 ns | 10 | | | |
3R94-A -MD355 | | | 10 - 100 ns | 10 | | | |
3RLJ-A-MD59 | 3RLJ | RLJ | 10100 - 11000 ps | 10 | 2019-08-13 | | |
3UFY-A -MD355 | | | 10 - 100 ns | 10 | | | |
3UG8-A -MD355 | | | 10 - 100 ns | 10 | | | |
3UWE-A -MD355 | | | 10 - 100 ns | 10 | | | |
4DBS-A -MD355 | | | 10 - 100 ns | 10 | | | |
4DBU-A -MD355 | | | 10 - 100 ns | 10 | | | |
4DBW-A -MD355 | | | 10 - 100 ns | 10 | | | |
4FA3-A -MD355 | | | 10 - 100 ns | 10 | | | |
4FAM-A -MD355 | | | 10 - 100 ns | 10 | | | |
4FKG-AB-MD328 | 4FKG | LIG | 12 - 50 ns | 100 | 2022-02-22 | K. Takaba et al., Protein-Ligand Binding Affinity Prediction of CDK2 Inhibitors by Dynamically Averaged FMO-based Interaction Energy, To be published. | |
4FKI-AB-MD329 | 4FKI | LIG | 12 - 50 ns | 100 | 2022-03-09 | K. Takaba et al., Protein-Ligand Binding Affinity Prediction of CDK2 Inhibitors by Dynamically Averaged FMO-based Interaction Energy, To be published. | |
4FKL-AB-MD339 | 4FKL | LIG | 12 - 50 ns | 100 | 2022-09-01 | K. Takaba et al., Protein-ligand binding affinity prediction of cyclin-dependent kinase-2 inhibitors by dynamically averaged fragment molecular orbital-based interaction energy, J. Comput. Chem., 43, 1362-1371, 2022. | 10.1002/jcc.26940 |
4FKQ-AB-MD334 | 4FKQ | LIG | 12 - 50 ns | 100 | 2022-08-10 | K. Takaba et al., Protein-ligand binding affinity prediction of cyclin-dependent kinase-2 inhibitors by dynamically averaged fragment molecular orbital-based interaction energy, J. Comput. Chem., 43, 1362-1371, 2022. | 10.1002/jcc.26940 |
4FKR-AB-MD335 | 4FKR | LIG | 12 - 50 ns | 100 | 2022-08-19 | K. Takaba et al., Protein-ligand binding affinity prediction of cyclin-dependent kinase-2 inhibitors by dynamically averaged fragment molecular orbital-based interaction energy, J. Comput. Chem., 43, 1362-1371, 2022. | 10.1002/jcc.26940 |
4FKS-AB-MD340 | 4FKS | LIG | 12 - 50 ns | 100 | 2022-09-05 | K. Takaba et al., Protein-ligand binding affinity prediction of cyclin-dependent kinase-2 inhibitors by dynamically averaged fragment molecular orbital-based interaction energy, J Comput Chem. 2022;43:1362-1371. | 10.1002/jcc.26940 |
4FKW-AB-MD341 | 4FKW | LIG | 12 - 50 ns | 100 | 2022-09-08 | K. Takaba et al., Protein-ligand binding affinity prediction of cyclin-dependent kinase-2 inhibitors by dynamically averaged fragment molecular orbital-based interaction energy, J Comput Chem. 2022;43:1362-1371. | 10.1002/jcc.26940 |
4I5X-A-MD353 | | | 10 - 100 ns | 10 | | | |
4JIH-A-MD353 | | | 10 - 100 ns | 10 | | | |
4JII-A-MD353 | | | 10 - 100 ns | 10 | | | |
4JIR-A-MD352 | | | 10 - 100 ns | 10 | | | |
4JQ1-A-MD354 | | | 10 - 100 ns | 109 | | | |
4JQ2-A-MD354 | | | 10 - 100 ns | 9 | | | |
4JQ3-A-MD354 | | | 10 - 100 ns | 10 | | | |
4JQA-A-MD354 | | | 10 - 100 ns | 10 | | | |
4JTQ-A-MD354 | | | 10 - 100 ns | 10 | | | |
4JTR-A-MD354 | | | 10 - 100 ns | 10 | | | |
4O9H-A-MD375 | 4O9H | | 37 - 100 ns | 10 | 2023-03-23 | | |
4OHA-A-MD59 | 4OHA | HFT | 10100 - 11000 ps | 20 | 2019-08-13 | | |
4OKW-A-MD59 | 4OKW | 198 | 10100 - 11000 ps | 10 | 2019-08-13 | | |
4WEV-A-MD353 | | | 10 - 100 ns | 10 | | | |
4XZL-A-MD353 | | | 10 - 100 ns | 10 | | | |
4ZS7-A-MD374 | 4ZS7 | | 37 - 100 ns | 10 | 2023-03-23 | | |
5IBN-A-MD68 | | | 200 - 1100 ps | 9 | | | |
5LIK-A-MD353 | | | 10 - 100 ns | 10 | | | |
5LIU-A-MD353 | | | 10 - 100 ns | 10 | | | |
5LIW-A-MD353 | | | 10 - 100 ns | 10 | | | |
5LIX-A-MD353 | | | 10 - 100 ns | 10 | | | |
5M2F-A-MD353 | | | 10 - 100 ns | 10 | | | |
6w63- C-MD428 | | | 50100 - 101100 ps | 103 | | | |
6w63- C-MD429 | | | 50100 - 101100 ps | 103 | | | |
6w63- C-MD430 | | | 50100 - 101100 ps | 103 | | | |
6w63- C-MD431 | | | 50100 - 101100 ps | 103 | | | |
6XKI- -MD433 | | | 73 - 100 ns | 40 | | | |
7BV2-ABCD-MD419 | | | 42110 - 51110 ps | 10 | | | |
7BV2-ABCD-MD420 | | | 42110 - 51110 ps | 10 | | | |
7BV2-ABCD-MD421 | | | 42110 - 51110 ps | 10 | | | |
7BV2-ABCD-MD422 | | | 42110 - 51110 ps | 10 | | | |
7BV2-ABCD-MD423 | | | 42110 - 51110 ps | 10 | | | |
7BV2-ABCD-MD424 | | | 42110 - 51110 ps | 10 | | | |
7BV2-ABCD-MD425 | | | 42110 - 51110 ps | 10 | | | |