id
stringlengths 8
8
| input_receptor
stringlengths 130
130
| input_ligand
stringlengths 17
18.3k
| input_template
stringlengths 130
130
|
|---|---|---|---|
7WL4_JFU | data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WL4_JFU_holo_aligned_predicted_protein.pdb | CCN1C(=O)c2cc(N3CCN(C)CC3)nc3c(NS(=O)(=O)c4ccc(F)cc4F)ccc1c23 | data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WL4_JFU_holo_aligned_predicted_protein.pdb |
8SLG_G5A | data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8SLG_G5A_holo_aligned_predicted_protein.pdb | NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Mg+2]|[Mg+2]|[Zn+2]|[Zn+2] | data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8SLG_G5A_holo_aligned_predicted_protein.pdb |
7L7C_XQ1 | data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L7C_XQ1_holo_aligned_predicted_protein.pdb | COc1cccc(-c2ccc3c(CC(=O)O)coc3c2)c1|[Cu+2] | data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L7C_XQ1_holo_aligned_predicted_protein.pdb |
7NLV_UJE | data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NLV_UJE_holo_aligned_predicted_protein.pdb | O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)N[C@H]1CCNC1 | data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NLV_UJE_holo_aligned_predicted_protein.pdb |
7VYJ_CA0 | data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VYJ_CA0_holo_aligned_predicted_protein.pdb | NC(=O)OP(=O)(O)O|NC(=O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|[Fe+3]|[Fe+3] | data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VYJ_CA0_holo_aligned_predicted_protein.pdb |
7PUV_84Z | data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PUV_84Z_holo_aligned_predicted_protein.pdb | COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)c1ccccc1|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|[Zn+2]|[Zn+2]|[Zn+2]|[Zn+2] | data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PUV_84Z_holo_aligned_predicted_protein.pdb |
7RSV_7IQ | data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RSV_7IQ_holo_aligned_predicted_protein.pdb | C[C@@H]1COCCN1c1cc2n(n1)[C@@H]1CCC[C@@H]1NC2=O|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Na+]|[Na+]|[Na+]|[Na+]|[Na+] | data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RSV_7IQ_holo_aligned_predicted_protein.pdb |
7QGP_DJ8 | data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QGP_DJ8_holo_aligned_predicted_protein.pdb | Cc1cc(Cl)ccc1CNC(=O)Nc1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1|OCCO|[Cl-] | data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QGP_DJ8_holo_aligned_predicted_protein.pdb |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.