compound_id string | smiles string | complex_file string | mol_weight float64 | clogp float64 | tpsa float64 | fsp3 float64 | h_bond_donors int64 | h_bond_acceptors int64 | rotatable_bonds int64 | ring_count int64 | num_heavy_atoms int64 |
|---|---|---|---|---|---|---|---|---|---|---|---|
38_7SLZ_II2606171348292402116574b | CCC(Cc1nc(N)ccc1[C@@](O)(c1cccc(F)c1)C1CCCC1)[NH+]1CCOCC1 | 38_7SLZ_II2606171348292402116574b_complex.pdb | 428.57 | 2.47 | 72.8 | 0.56 | 3 | 4 | 7 | 4 | 31 |
38_7SLZ_II2606171348292402116792b | CC1CC(CO)CC[NH+]1c1nc(N)ccc1[C@@](O)(c1cccc(F)c1)C1CCCC1 | 38_7SLZ_II2606171348292402116792b_complex.pdb | 414.55 | 2.54 | 83.8 | 0.542 | 4 | 4 | 5 | 4 | 30 |
38_7SLZ_II2606171348292402117190c | Nc1ccc([C@@](O)(c2cccc(F)c2)C2CCCC2)c(C2CC([NH3+])CCC2=O)n1 | 38_7SLZ_II2606171348292402117190c_complex.pdb | 398.5 | 2.68 | 103.9 | 0.478 | 3 | 4 | 4 | 4 | 29 |
38_7SLZ_II2606171348292402117195b | Nc1ccc([C@@](O)(c2cccc(F)c2)C2CCCC2)c(CSC2CCC[NH2+]C2)n1 | 38_7SLZ_II2606171348292402117195b_complex.pdb | 416.59 | 3.19 | 75.8 | 0.522 | 3 | 4 | 6 | 4 | 29 |
38_7SLZ_II2606171348292402117334a | Cc1csc(C2CSC[NH+]2c2nc(N)ccc2[C@@](O)(c2cccc(F)c2)C2CCCC2)n1 | 38_7SLZ_II2606171348292402117334a_complex.pdb | 471.65 | 3.96 | 76.5 | 0.417 | 3 | 6 | 5 | 5 | 32 |
38_7SLZ_II2606171348292402117564c | Nc1ccc([C@@](O)(c2cccc(F)c2)C2CCCC2)c(NCc2cccnc2N)n1 | 38_7SLZ_II2606171348292402117564c_complex.pdb | 407.49 | 3.82 | 110.1 | 0.304 | 4 | 6 | 6 | 4 | 30 |
38_7SLZ_II2606171348292402120060b | C[NH+]1CC([NH2+]c2nc(N)ccc2[C@@](O)(c2cccc(F)c2)C2CCCC2)C(C2CC2)C1 | 38_7SLZ_II2606171348292402120060b_complex.pdb | 426.58 | 1.35 | 80.2 | 0.56 | 4 | 3 | 6 | 5 | 31 |
38_7SLZ_II2606171348292402120083c | COCc1cnn(-c2nc(N)ccc2[C@@](O)(c2cccc(F)c2)C2CCCC2)c1 | 38_7SLZ_II2606171348292402120083c_complex.pdb | 396.47 | 3.56 | 86.2 | 0.364 | 2 | 6 | 6 | 4 | 29 |
38_7SLZ_II2606171348292402120340a | CC(C)(O)c1ncc(-c2nc(N)ccc2[C@@](O)(c2cccc(F)c2)C2CCCC2)cn1 | 38_7SLZ_II2606171348292402120340a_complex.pdb | 422.5 | 3.91 | 105.2 | 0.375 | 3 | 6 | 5 | 4 | 31 |
38_7SLZ_II2606171348292402120379b | C[NH+](C)C=CC=CC(c1nc(N)ccc1[C@@](O)(c1cccc(F)c1)C1CCCC1)[NH+](C)C | 38_7SLZ_II2606171348292402120379b_complex.pdb | 440.61 | 1.63 | 68 | 0.423 | 4 | 3 | 8 | 3 | 32 |
38_7SLZ_II2606171348292402120483b | Nc1ccc([C@@](O)(c2cccc(F)c2)C2CCCC2)c(C2C[NH2+]CC(F)(F)C2)n1 | 38_7SLZ_II2606171348292402120483b_complex.pdb | 406.47 | 2.92 | 75.8 | 0.5 | 3 | 3 | 4 | 4 | 29 |
38_7SLZ_II2606171348292402120538b | Nc1ccc([C@@](O)(c2cccc(F)c2)C2CCCC2)c(C[NH+]2CCCC2C2CCC2)n1 | 38_7SLZ_II2606171348292402120538b_complex.pdb | 424.58 | 3.58 | 63.6 | 0.577 | 3 | 3 | 6 | 5 | 31 |
38_7SLZ_II2606171348292402120587b | CC([NH3+])Cc1ccc([O-])c(-c2nc(N)ccc2[C@@](O)(c2cccc(F)c2)C2CCCC2)c1 | 38_7SLZ_II2606171348292402120587b_complex.pdb | 435.54 | 3.14 | 109.8 | 0.346 | 3 | 4 | 6 | 4 | 32 |
38_7SLZ_II2606171348292402120621a | Cc1n[nH]c(C)c1C[NH2+]Cc1nc(N)ccc1[C@@](O)(c1cccc(F)c1)C1CCCC1 | 38_7SLZ_II2606171348292402120621a_complex.pdb | 424.54 | 2.83 | 104.4 | 0.417 | 4 | 4 | 7 | 4 | 31 |
38_7SLZ_II2606171348292402120725a | Cc1ncc(CO)c(-c2nc(N)ccc2[C@@](O)(c2cccc(F)c2)C2CCCC2)n1 | 38_7SLZ_II2606171348292402120725a_complex.pdb | 408.48 | 3.49 | 105.2 | 0.348 | 3 | 6 | 5 | 4 | 30 |
38_7SLZ_II2606171348292402120737b | CNC(=O)CC[NH+](C)Cc1nc(N)ccc1[C@@](O)(c1cccc(F)c1)C1CCCC1 | 38_7SLZ_II2606171348292402120737b_complex.pdb | 415.53 | 1.38 | 92.7 | 0.478 | 4 | 4 | 8 | 3 | 30 |
38_7SLZ_II2606171348292402121067a | Nc1ccc([C@@](O)(c2cccc(F)c2)C2CCCC2)c(C2CC(NS(=O)(=O)C3CC3)C2)n1 | 38_7SLZ_II2606171348292402121067a_complex.pdb | 459.59 | 3.56 | 105.3 | 0.542 | 3 | 5 | 7 | 5 | 32 |
38_7SLZ_II2606171348292402121118c | Nc1ccc([C@@](O)(c2cccc(F)c2)C2CCCC2)c(C2Cc3nccnc3C[NH2+]2)n1 | 38_7SLZ_II2606171348292402121118c_complex.pdb | 420.51 | 2.38 | 101.5 | 0.375 | 3 | 5 | 4 | 5 | 31 |
38_7SLZ_II2606171348292402121365b | Nc1ccc([C@@](O)(c2cccc(F)c2)C2CCCC2)c(CCCNC(=O)NC2CC2)n1 | 38_7SLZ_II2606171348292402121365b_complex.pdb | 426.54 | 3.62 | 100.3 | 0.5 | 4 | 4 | 8 | 4 | 31 |
38_7SLZ_II2606171348292402121499b | CCC(=O)C(c1nc(N)ccc1[C@@](O)(c1cccc(F)c1)C1CCCC1)C1CC[NH2+]CC1 | 38_7SLZ_II2606171348292402121499b_complex.pdb | 440.58 | 3.27 | 92.8 | 0.538 | 3 | 4 | 7 | 4 | 32 |
38_7SLZ_II2606171348292402121500a | CC(=[NH2+])N1CCC(CCc2nc(N)ccc2[C@@](O)(c2cccc(F)c2)C2CCCC2)CC1 | 38_7SLZ_II2606171348292402121500a_complex.pdb | 439.6 | 3.05 | 88 | 0.538 | 3 | 3 | 6 | 4 | 32 |
38_7SLZ_II2606171348292402121999a | Nc1ccc([C@@](O)(c2cccc(F)c2)C2CCCC2)c(CSc2n[nH]c(N)n2)n1 | 38_7SLZ_II2606171348292402121999a_complex.pdb | 414.51 | 3.22 | 126.7 | 0.35 | 4 | 7 | 6 | 4 | 29 |
38_7SLZ_II2606171348292402122270b | CC(=O)Cn1cc(-c2nc(N)ccc2[C@@](O)(c2cccc(F)c2)C2CCCC2)nn1 | 38_7SLZ_II2606171348292402122270b_complex.pdb | 409.47 | 3.08 | 106.9 | 0.364 | 2 | 7 | 6 | 4 | 30 |
38_7SLZ_II2606171348292402122716b | CC1(C)OC(=O)N(CCc2nc(N)ccc2[C@@](O)(c2cccc(F)c2)C2CCCC2)C1=O | 38_7SLZ_II2606171348292402122716b_complex.pdb | 441.5 | 3.53 | 105.8 | 0.458 | 2 | 6 | 6 | 4 | 32 |
38_7SLZ_II2606171348292402122893b | Nc1ccc([C@@](O)(c2cccc(F)c2)C2CCCC2)c(C2CC(CO)C(CO)O2)n1 | 38_7SLZ_II2606171348292402122893b_complex.pdb | 416.49 | 2.66 | 108.8 | 0.522 | 4 | 6 | 6 | 4 | 30 |
38_7SLZ_II2606171348292402125090b | CS(=O)(=O)c1cc(-c2nc(N)ccc2[C@@](O)(c2cccc(F)c2)C2CCCC2)ccn1 | 38_7SLZ_II2606171348292402125090b_complex.pdb | 441.53 | 3.69 | 106.2 | 0.304 | 2 | 6 | 5 | 4 | 31 |
38_7SLZ_II2606171348292402125639a | Nc1ccc([C@@](O)(c2cccc(F)c2)C2CCCC2)c(C2CCC[NH+](C3CCOC3)C2)n1 | 38_7SLZ_II2606171348292402125639a_complex.pdb | 440.58 | 2.78 | 72.8 | 0.577 | 3 | 4 | 5 | 5 | 32 |
38_7SLZ_II2606171348292402125689a | CN(C(=[NH2+])NCC1CCOC1)c1nc(N)ccc1[C@@](O)(c1cccc(F)c1)C1CCCC1 | 38_7SLZ_II2606171348292402125689a_complex.pdb | 442.56 | 1.41 | 109.2 | 0.5 | 4 | 4 | 6 | 4 | 32 |
38_7SLZ_II2606171348292402125867a | Nc1ccc([C@@](O)(c2cccc(F)c2)C2CCCC2)c(NCC2CC[NH2+]CC2F)n1 | 38_7SLZ_II2606171348292402125867a_complex.pdb | 417.52 | 2.56 | 87.8 | 0.522 | 4 | 4 | 6 | 4 | 30 |
38_7SLZ_II2606171348292402125971a | NC(=O)c1ncc(-c2nc(N)ccc2[C@@](O)(c2cccc(F)c2)C2CCCC2)cn1 | 38_7SLZ_II2606171348292402125971a_complex.pdb | 407.45 | 2.78 | 128 | 0.273 | 3 | 6 | 5 | 4 | 30 |
38_7SLZ_II2606171348292402126230a | Nc1ccc([C@@](O)(c2cccc(F)c2)C2CCCC2)c([NH2+]C2CCC(O)(C3CC3)CC2)n1 | 38_7SLZ_II2606171348292402126230a_complex.pdb | 440.58 | 3.51 | 96 | 0.577 | 4 | 4 | 6 | 5 | 32 |
38_7SLZ_II2606171348292402126247a | Nc1ccc([C@@](O)(c2cccc(F)c2)C2CCCC2)c(CC23COCC[NH+]2CCOC3)n1 | 38_7SLZ_II2606171348292402126247a_complex.pdb | 442.56 | 1.46 | 82 | 0.56 | 3 | 5 | 5 | 5 | 32 |
38_7SLZ_II2606171348292402126263a | Nc1ccc([C@@](O)(c2cccc(F)c2)C2CCCC2)c(OCCCc2cnc(N)nc2)n1 | 38_7SLZ_II2606171348292402126263a_complex.pdb | 437.52 | 3.61 | 120.2 | 0.375 | 3 | 7 | 8 | 4 | 32 |
38_7SLZ_II2606171348292402126583a | Nc1ccc([C@@](O)(c2cccc(F)c2)C2CCCC2)c(C2OC(CO)CCC2[NH3+])n1 | 38_7SLZ_II2606171348292402126583a_complex.pdb | 416.52 | 2.05 | 116.2 | 0.522 | 4 | 5 | 5 | 4 | 30 |
38_7SLZ_II2606171348292402126822b | Nc1ccc([C@@](O)(c2cccc(F)c2)C2CCCC2)c(OCC#CCCC[NH3+])n1 | 38_7SLZ_II2606171348292402126822b_complex.pdb | 398.5 | 2.63 | 96 | 0.435 | 3 | 4 | 7 | 3 | 29 |
38_7SLZ_II2606171348292402126897a | Cc1nscc1C(C)[NH2+]c1nc(N)ccc1[C@@](O)(c1cccc(F)c1)C1CCCC1 | 38_7SLZ_II2606171348292402126897a_complex.pdb | 427.57 | 3.95 | 88.6 | 0.391 | 3 | 5 | 6 | 4 | 30 |
38_7SLZ_II2606171348292402126916a | CC1C[NH2+]CC1Cc1nc(N)ccc1[C@@](O)(c1cccc(F)c1)C1CCCC1 | 38_7SLZ_II2606171348292402126916a_complex.pdb | 384.52 | 2.6 | 75.8 | 0.522 | 3 | 3 | 5 | 4 | 28 |
38_7SLZ_II2606171348292402128388b | Nc1ccc([C@@](O)(c2cccc(F)c2)C2CCCC2)c(Oc2ccc3c(N)[nH]nc3c2)n1 | 38_7SLZ_II2606171348292402128388b_complex.pdb | 433.49 | 4.48 | 123.1 | 0.25 | 4 | 6 | 5 | 5 | 32 |
38_7SLZ_II2606171348292402128480a | Nc1ccc([C@@](O)(c2cccc(F)c2)C2CCCC2)c(NC(=O)c2cc[nH]c(=O)c2)n1 | 38_7SLZ_II2606171348292402128480a_complex.pdb | 422.46 | 3.17 | 121.1 | 0.261 | 4 | 5 | 5 | 4 | 31 |
38_7SLZ_II2606171348292402128645a | CCCNC(=O)C1OC1c1nc(N)ccc1[C@@](O)(c1cccc(F)c1)C1CCCC1 | 38_7SLZ_II2606171348292402128645a_complex.pdb | 413.49 | 3.2 | 100.8 | 0.478 | 3 | 5 | 7 | 4 | 30 |
38_7SLZ_II2606171348292402128764a | Cc1ncc(=O)[nH]c1-c1nc(N)ccc1[C@@](O)(c1cccc(F)c1)C1CCCC1 | 38_7SLZ_II2606171348292402128764a_complex.pdb | 394.45 | 3.29 | 104.9 | 0.318 | 3 | 5 | 4 | 4 | 29 |
38_7SLZ_II2606171348292402128796b | Cn1cc(COCc2nc(N)ccc2[C@@](O)(c2cccc(F)c2)C2CCCC2)nn1 | 38_7SLZ_II2606171348292402128796b_complex.pdb | 411.48 | 3.07 | 99.1 | 0.409 | 2 | 7 | 7 | 4 | 30 |
38_7SLZ_II2606171348292402128917a | CC(C)n1nnnc1CNc1nc(N)ccc1[C@@](O)(c1cccc(F)c1)C1CCCC1 | 38_7SLZ_II2606171348292402128917a_complex.pdb | 425.51 | 3.41 | 114.8 | 0.455 | 3 | 8 | 7 | 4 | 31 |
38_7SLZ_II2606171348292402131076a | Nc1ccc([C@@](O)(c2cccc(F)c2)C2CCCC2)c(-c2ccc3c(CO)c[nH]c3c2)n1 | 38_7SLZ_II2606171348292402131076a_complex.pdb | 431.51 | 4.87 | 95.2 | 0.269 | 4 | 4 | 5 | 5 | 32 |
38_7SLZ_II2606171348292402131100a | Nc1ccc([C@@](O)(c2cccc(F)c2)C2CCCC2)c(-c2nnc(N3CCCC3=O)s2)n1 | 38_7SLZ_II2606171348292402131100a_complex.pdb | 453.54 | 3.87 | 105.2 | 0.391 | 2 | 7 | 5 | 5 | 32 |
38_7SLZ_II2606171348292402131271b | Nc1ccc([C@@](O)(c2cccc(F)c2)C2CCCC2)c([NH2+]C2CC3(CCC3)C2)n1 | 38_7SLZ_II2606171348292402131271b_complex.pdb | 396.53 | 3.76 | 75.8 | 0.542 | 3 | 3 | 5 | 5 | 29 |
38_7SLZ_II2606171348292402131453c | C[NH+]=C(c1cccs1)N(C)c1nc(N)ccc1[C@@](O)(c1cccc(F)c1)C1CCCC1 | 38_7SLZ_II2606171348292402131453c_complex.pdb | 439.58 | 2.88 | 76.4 | 0.333 | 3 | 4 | 5 | 4 | 31 |
38_7SLZ_II2606171348292402131625b | Nc1ccc([C@@](O)(c2cccc(F)c2)C2CCCC2)c(NCC[NH+]2CCCCC2)n1 | 38_7SLZ_II2606171348292402131625b_complex.pdb | 413.56 | 2.71 | 75.6 | 0.542 | 4 | 4 | 7 | 4 | 30 |
38_7SLZ_II2606171348292402131992b | CC(CO)(c1cccc([O-])c1)c1nc(N)ccc1[C@@](O)(c1cccc(F)c1)C1CCCC1 | 38_7SLZ_II2606171348292402131992b_complex.pdb | 435.52 | 3.6 | 102.4 | 0.346 | 3 | 5 | 6 | 4 | 32 |
38_7SLZ_II2606171348292402135145a | Nc1ccc([C@@](O)(c2cccc(F)c2)C2CCCC2)c([NH2+]C(CO)c2ccccc2Cl)n1 | 38_7SLZ_II2606171348292402135145a_complex.pdb | 456.97 | 3.81 | 96 | 0.32 | 4 | 4 | 7 | 4 | 32 |
38_7SLZ_II2606171348292402135257a | CCc1cn(-c2nc(N)ccc2[C@@](O)(c2cccc(F)c2)C2CCCC2)cn1 | 38_7SLZ_II2606171348292402135257a_complex.pdb | 380.47 | 3.98 | 77 | 0.364 | 2 | 5 | 5 | 4 | 28 |
38_7SLZ_II260617135428272866194a | CCC1[NH+](C)C2CCCC1([NH+]1CCCC1[C@@](O)(c1ccc(N)nc1)c1cccc(F)c1)C2 | 38_7SLZ_II260617135428272866194a_complex.pdb | 440.61 | 1.07 | 68 | 0.577 | 4 | 3 | 5 | 5 | 32 |
38_7SLZ_II260617135428272866273b | Nc1ccc([C@@](O)(c2cccc(F)c2)C2CCC[NH+]2CCOc2ccc(Cl)c(N)c2)cn1 | 38_7SLZ_II260617135428272866273b_complex.pdb | 457.96 | 2.4 | 98.8 | 0.292 | 4 | 5 | 7 | 4 | 32 |
38_7SLZ_II260617135428272867141c | Nc1ccc([C@@](O)(c2cccc(F)c2)C2CCCN2NC(=O)COCc2ccsc2)cn1 | 38_7SLZ_II260617135428272867141c_complex.pdb | 456.54 | 2.81 | 100.7 | 0.304 | 3 | 7 | 8 | 4 | 32 |
38_7SLZ_II260617135428272869034a | Nc1ccc([C@@](O)(c2cccc(F)c2)C2CCC[NH+]2CCSCc2ccccn2)cn1 | 38_7SLZ_II260617135428272869034a_complex.pdb | 439.58 | 2.41 | 76.5 | 0.333 | 3 | 5 | 8 | 4 | 31 |
38_7SLZ_II260617135428272869659c | C=Cc1ccc([NH+]2CCCC2[C@@](O)(c2ccc(N)nc2)c2cccc(F)c2)c(F)c1 | 38_7SLZ_II260617135428272869659c_complex.pdb | 408.47 | 3.2 | 63.6 | 0.208 | 3 | 3 | 5 | 4 | 30 |
38_7SLZ_II260617135428272869888a | C[NH+]1CC2(CC2C(=O)NN2CCCC2[C@@](O)(c2ccc(N)nc2)c2cccc(F)c2)C1 | 38_7SLZ_II260617135428272869888a_complex.pdb | 426.52 | 0.07 | 95.9 | 0.478 | 4 | 5 | 5 | 5 | 31 |
38_7SLZ_II260617135428272879054a | Cn1c(C[NH+]2CCCC2[C@@](O)(c2ccc(N)nc2)c2cccc(F)c2)nc2cccnc21 | 38_7SLZ_II260617135428272879054a_complex.pdb | 433.51 | 1.57 | 94.3 | 0.292 | 3 | 6 | 5 | 5 | 32 |
38_7SLZ_II260617135428272879428c | CC1CC(C)CN(C(=O)NN2CCCC2[C@@](O)(c2ccc(N)nc2)c2cccc(F)c2)C1 | 38_7SLZ_II260617135428272879428c_complex.pdb | 441.55 | 3.11 | 94.7 | 0.5 | 3 | 5 | 4 | 4 | 32 |
38_7SLZ_II260617135428272879566b | C=C(C)C(C)(C)C(=O)NN1CCCC1[C@@](O)(c1ccc(N)nc1)c1cccc(F)c1 | 38_7SLZ_II260617135428272879566b_complex.pdb | 412.51 | 3.14 | 91.5 | 0.391 | 3 | 5 | 6 | 3 | 30 |
38_7SLZ_II260617135428272880423a | CSc1nc([NH+]2CCCC2[C@@](O)(c2ccc(N)nc2)c2cccc(F)c2)c(C)[nH]1 | 38_7SLZ_II260617135428272880423a_complex.pdb | 414.53 | 2.17 | 92.3 | 0.333 | 4 | 5 | 5 | 4 | 29 |
38_7SLZ_II2606171357150787126139a | O=C1C[C@@H]([C@](O)(c2ccccc2)c2ccc(F)cc2OCCCc2ccc([O-])cc2)CN1 | 38_7SLZ_II2606171357150787126139a_complex.pdb | 434.49 | 3.28 | 81.6 | 0.269 | 2 | 4 | 8 | 4 | 32 |
38_7SLZ_II2606171357150787126149c | COCC1CCCC[NH+]1c1cc(F)ccc1[C@@](O)(c1ccccc1)[C@H]1CNC(=O)C1 | 38_7SLZ_II2606171357150787126149c_complex.pdb | 413.51 | 1.91 | 63 | 0.458 | 3 | 3 | 6 | 4 | 30 |
38_7SLZ_II2606171357150787126230a | CC(C)OCc1nncn1-c1cc(F)ccc1[C@@](O)(c1ccccc1)[C@H]1CNC(=O)C1 | 38_7SLZ_II2606171357150787126230a_complex.pdb | 424.48 | 2.7 | 89.3 | 0.348 | 2 | 6 | 7 | 4 | 31 |
38_7SLZ_II2606171357150787126324a | [NH3+]CC(=O)c1ccc(-c2cc(F)ccc2[C@@](O)(c2ccccc2)[C@H]2CNC(=O)C2)cc1 | 38_7SLZ_II2606171357150787126324a_complex.pdb | 419.48 | 2.29 | 94 | 0.2 | 3 | 3 | 6 | 4 | 31 |
38_7SLZ_II2606171357150787126961a | O=C1C[C@@H]([C@](O)(c2ccccc2)c2ccc(F)cc2-c2cn(CC3CCCO3)nn2)CN1 | 38_7SLZ_II2606171357150787126961a_complex.pdb | 436.49 | 2.64 | 89.3 | 0.375 | 2 | 6 | 6 | 5 | 32 |
38_7SLZ_II2606171357150787130408a | O=C1C[C@@H]([C@](O)(c2ccccc2)c2ccc(F)cc2OCCOS(=O)(=O)[O-])CN1 | 38_7SLZ_II2606171357150787130408a_complex.pdb | 424.43 | 1.05 | 125 | 0.316 | 2 | 7 | 8 | 3 | 29 |
38_7SLZ_II2606171357150787130509a | CCn1cc(S(=O)(=O)Nc2cc(F)ccc2[C@@](O)(c2ccccc2)[C@H]2CNC(=O)C2)cn1 | 38_7SLZ_II2606171357150787130509a_complex.pdb | 458.52 | 2.21 | 113.3 | 0.273 | 3 | 6 | 7 | 4 | 32 |
38_7SLZ_II2606171357150787130931a | O=C1C[C@@H]([C@](O)(c2ccccc2)c2ccc(F)cc2-n2ccc(C3CC3)nc2=O)CN1 | 38_7SLZ_II2606171357150787130931a_complex.pdb | 419.46 | 2.62 | 84.2 | 0.292 | 2 | 5 | 5 | 5 | 31 |
38_7SLZ_II2606171357150787131581a | CC(C)(CCCc1cc(F)ccc1[C@@](O)(c1ccccc1)[C@H]1CNC(=O)C1)c1nn[nH]n1 | 38_7SLZ_II2606171357150787131581a_complex.pdb | 437.52 | 3.01 | 103.8 | 0.417 | 3 | 5 | 8 | 4 | 32 |
38_7SLZ_II2606171357150787139484a | CC(C)(C)[NH+]1CCOC(Cc2cc(F)ccc2[C@@](O)(c2ccccc2)[C@H]2CNC(=O)C2)C1 | 38_7SLZ_II2606171357150787139484a_complex.pdb | 441.57 | 1.82 | 63 | 0.5 | 3 | 3 | 5 | 4 | 32 |
38_7SLZ_II2606171357150787139880b | O=C1C[C@@H]([C@](O)(c2ccccc2)c2ccc(F)cc2-c2nc3c(CO)cccc3s2)CN1 | 38_7SLZ_II2606171357150787139880b_complex.pdb | 448.52 | 3.97 | 82.5 | 0.2 | 3 | 5 | 5 | 5 | 32 |
38_7SLZ_II2606171357150787139881a | Cc1c[nH]c2cccc(Oc3cc(F)ccc3[C@@](O)(c3ccccc3)[C@H]3CNC(=O)C3)c12 | 38_7SLZ_II2606171357150787139881a_complex.pdb | 430.48 | 4.78 | 74.3 | 0.192 | 3 | 3 | 5 | 5 | 32 |
38_7SLZ_II2606171357150787141222b | [NH3+]C1(Cc2cc(F)ccc2[C@@](O)(c2ccccc2)[C@H]2CNC(=O)C2)CCCOC1 | 38_7SLZ_II2606171357150787141222b_complex.pdb | 399.49 | 1.53 | 86.2 | 0.435 | 3 | 3 | 5 | 4 | 29 |
38_7SLZ_II2606171401150862128542a | O=C1C[C@@H]([C@](O)(c2ccccc2)c2ccc(F)c(-c3cc(-c4cc[nH]c4)ccn3)c2)CN1 | 38_7SLZ_II2606171401150862128542a_complex.pdb | 427.48 | 4.25 | 78 | 0.154 | 3 | 3 | 5 | 5 | 32 |
38_7SLZ_II2606171401150862128572c | Nc1cc(Cc2cc([C@@](O)(c3ccccc3)[C@H]3CNC(=O)C3)ccc2F)[nH]n1 | 38_7SLZ_II2606171401150862128572c_complex.pdb | 380.42 | 2.09 | 104 | 0.238 | 4 | 4 | 5 | 4 | 28 |
38_7SLZ_II2606171401150862128946a | CC[NH+](C)CCOc1cc([C@@](O)(c2ccccc2)[C@H]2CNC(=O)C2)ccc1F | 38_7SLZ_II2606171401150862128946a_complex.pdb | 387.48 | 1.11 | 63 | 0.409 | 3 | 3 | 8 | 3 | 28 |
38_7SLZ_II2606171401150862131496c | O=C1C[C@@H]([C@](O)(c2ccccc2)c2ccc(F)c(CC34CC(F)(C3)C4)c2)CN1 | 38_7SLZ_II2606171401150862131496c_complex.pdb | 383.44 | 3.63 | 49.3 | 0.435 | 2 | 2 | 5 | 6 | 28 |
38_7SLZ_II2606171401150862132182b | CC1CCCC[NH+]1CC#CCc1cc([C@@](O)(c2ccccc2)[C@H]2CNC(=O)C2)ccc1F | 38_7SLZ_II2606171401150862132182b_complex.pdb | 435.56 | 2.2 | 53.8 | 0.444 | 3 | 2 | 5 | 4 | 32 |
38_7SLZ_II2606171401150862132308c | O=C1C[C@@H]([C@](O)(c2ccccc2)c2ccc(F)c(C(=O)CCNC(=O)C3CCC3)c2)CN1 | 38_7SLZ_II2606171401150862132308c_complex.pdb | 438.5 | 2.69 | 95.5 | 0.4 | 3 | 4 | 8 | 4 | 32 |
38_7SLZ_II2606171401150862132700a | Nc1cnn(CCc2cc([C@@](O)(c3ccccc3)[C@H]3CNC(=O)C3)ccc2F)c(=O)n1 | 38_7SLZ_II2606171401150862132700a_complex.pdb | 423.45 | 0.97 | 123.1 | 0.273 | 3 | 7 | 6 | 4 | 31 |
38_7SLZ_II2606171401150862136274c | CCC(c1noc(C)n1)c1cc([C@@](O)(c2ccccc2)[C@H]2CNC(=O)C2)ccc1F | 38_7SLZ_II2606171401150862136274c_complex.pdb | 409.46 | 3.43 | 88.2 | 0.348 | 2 | 5 | 6 | 4 | 30 |
38_7SLZ_II2606171401150862136351b | Cc1ccc(-c2cc([C@@](O)(c3ccccc3)[C@H]3CNC(=O)C3)ccc2F)cc1OCC[NH3+] | 38_7SLZ_II2606171401150862136351b_complex.pdb | 435.52 | 2.79 | 86.2 | 0.269 | 3 | 3 | 7 | 4 | 32 |
38_7SLZ_II2606171401150862139349c | Cc1ccc([O-])c(C)c1C(=O)c1cc([C@@](O)(c2ccccc2)[C@H]2CNC(=O)C2)ccc1F | 38_7SLZ_II2606171401150862139349c_complex.pdb | 432.47 | 3.12 | 89.5 | 0.231 | 2 | 4 | 5 | 4 | 32 |
38_7SLZ_II2606171401150862139953b | CC1(C)CC(O)(c2cc([C@@](O)(c3ccccc3)[C@H]3CNC(=O)C3)ccc2F)CCC1CO | 38_7SLZ_II2606171401150862139953b_complex.pdb | 441.54 | 3.2 | 89.8 | 0.5 | 4 | 4 | 5 | 4 | 32 |
38_7SLZ_II2606171401150862140022a | Nc1cc([O-])ccc1Cc1cc([C@@](O)(c2ccccc2)[C@H]2CNC(=O)C2)ccc1F | 38_7SLZ_II2606171401150862140022a_complex.pdb | 405.45 | 2.44 | 98.4 | 0.208 | 3 | 4 | 5 | 4 | 30 |
38_7SLZ_II2606171401150862140238b | CCc1ncc(CNC(=O)c2cc([C@@](O)(c3ccccc3)[C@H]3CNC(=O)C3)ccc2F)o1 | 38_7SLZ_II2606171401150862140238b_complex.pdb | 437.47 | 2.68 | 104.5 | 0.292 | 3 | 5 | 7 | 4 | 32 |
38_7SLZ_II2606171401150862140385c | CC1(C)CCCC[NH+]1Cc1cc([C@@](O)(c2ccccc2)[C@H]2CNC(=O)C2)ccc1F | 38_7SLZ_II2606171401150862140385c_complex.pdb | 411.54 | 2.55 | 53.8 | 0.48 | 3 | 2 | 5 | 4 | 30 |
38_7SLZ_II2606171404108062112014a | CSc1nncc2c(N3C[C@H]([C@](O)(c4ccccc4)c4ccc(F)cc4)CC3=O)ncn12 | 38_7SLZ_II2606171404108062112014a_complex.pdb | 449.51 | 3.27 | 83.6 | 0.217 | 1 | 7 | 5 | 5 | 32 |
38_7SLZ_II2606171404108062112081a | Cc1ccnc(C)c1ON1C[C@H]([C@](O)(c2ccccc2)c2ccc(F)cc2)CC1=O | 38_7SLZ_II2606171404108062112081a_complex.pdb | 406.46 | 3.92 | 62.7 | 0.25 | 1 | 4 | 5 | 4 | 30 |
38_7SLZ_II2606171404108062112127a | O=C1C[C@@H]([C@](O)(c2ccccc2)c2ccc(F)cc2)CN1c1ncnc2c1CCO2 | 38_7SLZ_II2606171404108062112127a_complex.pdb | 405.43 | 2.84 | 75.5 | 0.261 | 1 | 5 | 4 | 5 | 30 |
38_7SLZ_II2606171404108062112230b | CC1C[NH+](C)CC(CN2C[C@H]([C@](O)(c3ccccc3)c3ccc(F)cc3)CC2=O)O1 | 38_7SLZ_II2606171404108062112230b_complex.pdb | 413.51 | 1.21 | 54.2 | 0.458 | 2 | 3 | 5 | 4 | 30 |
38_7SLZ_II2606171404108062112230c | CC1C[NH+](C)CC(CN2C[C@H]([C@](O)(c3ccccc3)c3ccc(F)cc3)CC2=O)O1 | 38_7SLZ_II2606171404108062112230c_complex.pdb | 413.51 | 1.21 | 54.2 | 0.458 | 2 | 3 | 5 | 4 | 30 |
38_7SLZ_II2606171404108062112310c | CC(=O)c1cc(NN2C[C@H]([C@](O)(c3ccccc3)c3ccc(F)cc3)CC2=O)ccc1[O-] | 38_7SLZ_II2606171404108062112310c_complex.pdb | 433.46 | 3.21 | 92.7 | 0.2 | 2 | 5 | 6 | 4 | 32 |
38_7SLZ_II2606171404108062112314a | Cc1nc(S(C)(=O)=O)cn1N1C[C@H]([C@](O)(c2ccccc2)c2ccc(F)cc2)CC1=O | 38_7SLZ_II2606171404108062112314a_complex.pdb | 443.5 | 2.15 | 92.5 | 0.273 | 1 | 6 | 5 | 4 | 31 |
38_7SLZ_II2606171404108062112331c | CC(C)(O)C1CC(N2C[C@H]([C@](O)(c3ccccc3)c3ccc(F)cc3)CC2=O)C(O)C1O | 38_7SLZ_II2606171404108062112331c_complex.pdb | 443.52 | 1.79 | 101.2 | 0.48 | 4 | 5 | 5 | 4 | 32 |
38_7SLZ_II2606171404108062112406a | O=C1C[C@@H]([C@](O)(c2ccccc2)c2ccc(F)cc2)CN1c1cnn(CC2CCOC2)c1 | 38_7SLZ_II2606171404108062112406a_complex.pdb | 435.5 | 3.35 | 67.6 | 0.36 | 1 | 5 | 6 | 5 | 32 |
38_7SLZ_II2606171404108062112406b | O=C1C[C@@H]([C@](O)(c2ccccc2)c2ccc(F)cc2)CN1c1cnn(CC2CCOC2)c1 | 38_7SLZ_II2606171404108062112406b_complex.pdb | 435.5 | 3.35 | 67.6 | 0.36 | 1 | 5 | 6 | 5 | 32 |
38_7SLZ_II2606171404108062112554c | O=C(NCc1ccccn1)NN1C[C@H]([C@](O)(c2ccccc2)c2ccc(F)cc2)CC1=O | 38_7SLZ_II2606171404108062112554c_complex.pdb | 434.47 | 2.72 | 94.6 | 0.208 | 3 | 4 | 6 | 4 | 32 |
38_7SLZ_II2606171404108062112692c | C=CC1CC([NH3+])C(N2C[C@H]([C@](O)(c3ccccc3)c3ccc(F)cc3)CC2=O)C1 | 38_7SLZ_II2606171404108062112692c_complex.pdb | 395.5 | 2.49 | 68.2 | 0.375 | 2 | 2 | 5 | 4 | 29 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.