PDBID stringlengths 4 4 | Resolution stringlengths 1 13 | Year int64 1.98k 2.02k | Ligand Name stringlengths 1 7 | Ligand Chain stringclasses 53
values | Ligand Residue Number stringlengths 1 9 | Binding Affinity Measurement stringclasses 4
values | Binding Affinity Sign stringclasses 6
values | Binding Affinity Value float64 0 500M | Binding Affinity Unit stringclasses 6
values | Log Binding Affinity float64 -14 2.97 ⌀ | Binding Affinity Source stringclasses 3
values | Binding Affinity Annotation stringlengths 6 72 | Protein UniProtID stringlengths 6 55 ⌀ | Protein UniProtName stringlengths 2 575 ⌀ | Ligand SMILES stringlengths 4 352 | Ligand MW float64 44 1.82k | Ligand LogP float64 -23.01 13.7 | Ligand TPSA float64 0 786 | Ligand NumRotBond int64 0 59 | Ligand NumHeavyAtoms int64 3 120 | Ligand NumHDon int64 0 30 | Ligand NumHAcc int64 0 56 | Ligand QED float64 0.01 0.95 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6b5j | 2.97 | 2,018 | CV4 | D | 801 | ic50 | = | 79 | nM | -7.102373 | BindingDB | IC50=79nM | Q59H18 | Serine/threonine-protein kinase TNNI3K | CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(C(F)(F)F)cc3)ncn2)c1 | 423.42 | 3.8907 | 96.01 | 6 | 29 | 3 | 6 | 0.556782 |
6b7a | 1.991 | 2,017 | CWM | A | 201 | kd | = | 32 | uM | -4.49485 | MOAD | Kd=32.0uM | P0A6I6 | Phosphopantetheine adenylyltransferase | Cc1nc2cccc(O)c2[nH]1 | 148.165 | 1.57692 | 48.91 | 0 | 11 | 2 | 2 | 0.59544 |
6b7a | 1.991 | 2,017 | CWM | B | 201 | kd | = | 32 | uM | -4.49485 | MOAD | Kd=32.0uM | P0A6I6 | Phosphopantetheine adenylyltransferase | Cc1nc2cccc(O)c2[nH]1 | 148.165 | 1.57692 | 48.91 | 0 | 11 | 2 | 2 | 0.59544 |
6b7b | 1.981 | 2,017 | CWJ | A | 201 | kd | = | 1,280 | uM | -2.89279 | MOAD | Kd=1280.0uM | P0A6I6,P0A6I6 | Phosphopantetheine adenylyltransferase,Phosphopantetheine adenylyltransferase | COc1ccc2[nH]c(C)cc2c1 | 161.204 | 2.48492 | 25.02 | 1 | 12 | 1 | 1 | 0.682479 |
6b7b | 1.981 | 2,017 | CWJ | B | 201 | kd | = | 1,280 | uM | -2.89279 | MOAD | Kd=1280.0uM | P0A6I6,P0A6I6 | Phosphopantetheine adenylyltransferase,Phosphopantetheine adenylyltransferase | COc1ccc2[nH]c(C)cc2c1 | 161.204 | 2.48492 | 25.02 | 1 | 12 | 1 | 1 | 0.682479 |
6b7c | 1.564 | 2,017 | CWP | A | 201 | kd | = | 7.2 | uM | -5.142668 | MOAD | Kd=7.2uM | P0A6I6 | Phosphopantetheine adenylyltransferase | Cc1ccc2nc(NCc3cc(C)nn3C)[nH]c2n1 | 256.313 | 1.92034 | 71.42 | 3 | 19 | 2 | 5 | 0.750699 |
6b7c | 1.564 | 2,017 | CWP | B | 201 | kd | = | 7.2 | uM | -5.142668 | MOAD | Kd=7.2uM | P0A6I6 | Phosphopantetheine adenylyltransferase | Cc1ccc2nc(NCc3cc(C)nn3C)[nH]c2n1 | 256.313 | 1.92034 | 71.42 | 3 | 19 | 2 | 5 | 0.750699 |
6b7d | 1.8 | 2,017 | CWG | A | 201 | kd | = | 52 | uM | -4.283997 | MOAD | Kd=52.0uM | P0A6I6 | Phosphopantetheine adenylyltransferase | COc1nnc(-c2ccc(Cl)cc2)c(C)c1C | 248.713 | 3.42244 | 35.01 | 2 | 17 | 0 | 3 | 0.81688 |
6b7e | 2.104 | 2,017 | CWA | B | 201 | kd | = | 28 | uM | -4.552842 | MOAD | Kd=28.0uM | P0A6I6 | Phosphopantetheine adenylyltransferase | CC1(C)OC(=O)c2ccccc2[C@H]1n1cncc1C(F)F | 292.285 | 3.3591 | 44.12 | 2 | 21 | 0 | 4 | 0.79719 |
6b7h | 2.82 | 2,018 | CWY | A | 806 | ki | = | 0.927 | nM | -9.03292 | BindingDB | EC50=12nM,Ki=0.927000nM | Q14832 | Metabotropic glutamate receptor 3 | COc1cccc(C(=O)N[C@H]2C[C@@]([NH3+])(C(=O)[O-])[C@@H]3[C@@H](C(=O)[O-])[C@@H]32)c1 | 333.32 | -3.46 | 146.23 | 5 | 24 | 2 | 6 | 0.572444 |
6b8j | 2.595 | 2,017 | 65C | A | 502 | ic50 | = | 30 | nM | -7.522879 | BindingDB | IC50=30nM,EC50=1500nM | P49841 | Glycogen synthase kinase-3 beta | Cc1c[nH]c(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)n1 | 465.348 | 4.9396 | 115.2 | 7 | 32 | 3 | 7 | 0.331309 |
6b8u | 2.68 | 2,017 | 8EN | A | 801 | ic50 | = | 0.2 | nM | -9.69897 | BindingDB | IC50=0.200000nM,EC50=230nM | P15056,P15056 | Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf | CC(=O)Nc1cn2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)ccc2n1 | 452.436 | 5.53922 | 75.5 | 4 | 33 | 2 | 4 | 0.427013 |
6b8u | 2.68 | 2,017 | 8EN | B | 801 | ic50 | = | 0.2 | nM | -9.69897 | BindingDB | IC50=0.200000nM,EC50=230nM | P15056 | Serine/threonine-protein kinase B-raf | CC(=O)Nc1cn2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)ccc2n1 | 452.436 | 5.53922 | 75.5 | 4 | 33 | 2 | 4 | 0.427013 |
6b8y | 1.65 | 2,018 | D0A | A | 601 | ki | = | 0.22 | nM | -9.657577 | BindingDB | IC50=0.550000nM,Ki=0.220000nM | P36897 | TGF-beta receptor type-1 | Fc1cnccc1Nc1nc(-c2cccc(C(F)(F)F)n2)nc2[nH]ccc12 | 374.301 | 4.3164 | 79.38 | 3 | 27 | 2 | 5 | 0.522416 |
6b8z | 1.8 | 2,018 | FRJ | A | 301 | ic50 | = | 8,000 | nM | -5.09691 | BindingDB | IC50=8000nM | P18031 | Tyrosine-protein phosphatase non-receptor type 1 | CCc1oc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1 | 741.461 | 6.5149 | 155.67 | 9 | 41 | 3 | 9 | 0.14447 |
6b96 | 1.88 | 2,017 | CZV | A | 1003 | ki | = | 14.3 | nM | -7.844664 | MOAD | Ki=14.3nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | FC(F)(F)c1ccc(C2(Nc3nc(Cl)nc4[nH]ncc34)CC2)cc1 | 353.735 | 4.1263 | 66.49 | 3 | 24 | 2 | 4 | 0.694846 |
6b96 | 1.88 | 2,017 | CZV | B | 1003 | ki | = | 14.3 | nM | -7.844664 | MOAD | Ki=14.3nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | FC(F)(F)c1ccc(C2(Nc3nc(Cl)nc4[nH]ncc34)CC2)cc1 | 353.735 | 4.1263 | 66.49 | 3 | 24 | 2 | 4 | 0.694846 |
6b97 | 1.76 | 2,017 | CZY | A | 1003 | ki | = | 0.237 | uM | -6.625252 | MOAD | Ki=0.237uM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | C[C@@H](Nc1nc(Cl)nc2c1cnn2C)c1ccc(C(F)(F)F)cc1 | 355.751 | 4.2086 | 55.63 | 3 | 24 | 1 | 5 | 0.715021 |
6b97 | 1.76 | 2,017 | CZY | B | 1003 | ki | = | 0.237 | uM | -6.625252 | MOAD | Ki=0.237uM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | C[C@@H](Nc1nc(Cl)nc2c1cnn2C)c1ccc(C(F)(F)F)cc1 | 355.751 | 4.2086 | 55.63 | 3 | 24 | 1 | 5 | 0.715021 |
6b98 | 1.97 | 2,017 | D07 | A | 1003 | ki | = | 22.4 | uM | -4.649752 | MOAD | Ki=22.4uM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | CNc1nc(Cl)nc2c1cnn2C | 197.629 | 1.0584 | 55.63 | 1 | 13 | 1 | 5 | 0.694993 |
6b98 | 1.97 | 2,017 | D07 | B | 1003 | ki | = | 22.4 | uM | -4.649752 | MOAD | Ki=22.4uM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | CNc1nc(Cl)nc2c1cnn2C | 197.629 | 1.0584 | 55.63 | 1 | 13 | 1 | 5 | 0.694993 |
6b9p | 1.996 | 2,018 | D0J | A | 1001 | ki | = | 0.001 | uM | -9 | MOAD | Ki=0.001uM | C0HJB3 | Alpha-mannosidase from Canavalia ensiformis (jack bean) | COCc1cn(CCCCCCCCC[N@@H+]2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1 | 401.528 | -1.5027 | 125.3 | 13 | 28 | 5 | 8 | 0.25472 |
6b9p | 1.996 | 2,018 | D0J | B | 1001 | ki | = | 0.001 | uM | -9 | MOAD | Ki=0.001uM | C0HJB3 | Alpha-mannosidase from Canavalia ensiformis (jack bean) | COCc1cn(CCCCCCCCC[N@@H+]2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1 | 401.528 | -1.5027 | 125.3 | 13 | 28 | 5 | 8 | 0.25472 |
6ba7 | 2.496 | 2,018 | D1Y | A | 802 | ic50 | = | 0.007 | uM | -8.154902 | MOAD | ic50=0.007uM | P9WK17 | Malate synthase G | O=C([O-])C(O)=CC(=O)c1ccc(O)cc1Cl | 241.606 | 0.4201 | 97.66 | 3 | 16 | 2 | 5 | 0.454042 |
6baw | 2.703 | 2,018 | D57 | A | 401 | ki | = | 4,100 | nM | -5.387216 | BindingDB | IC50=17400nM,Ki=4100nM | P41148 | Endoplasmin | COC(=O)c1c(O)cc(O)c(C(=O)OC)c1CCc1nccn1Cc1ccccc1 | 410.426 | 2.701 | 110.88 | 7 | 30 | 2 | 8 | 0.57624 |
6baw | 2.703 | 2,018 | D57 | B | 401 | ki | = | 4,100 | nM | -5.387216 | BindingDB | IC50=17400nM,Ki=4100nM | P41148 | Endoplasmin | COC(=O)c1c(O)cc(O)c(C(=O)OC)c1CCc1nccn1Cc1ccccc1 | 410.426 | 2.701 | 110.88 | 7 | 30 | 2 | 8 | 0.57624 |
6baw | 2.703 | 2,018 | D57 | C | 401 | ki | = | 4,100 | nM | -5.387216 | BindingDB | IC50=17400nM,Ki=4100nM | P41148,P41148 | Endoplasmin,Endoplasmin | COC(=O)c1c(O)cc(O)c(C(=O)OC)c1CCc1nccn1Cc1ccccc1 | 410.426 | 2.701 | 110.88 | 7 | 30 | 2 | 8 | 0.57624 |
6baw | 2.703 | 2,018 | D57 | D | 401 | ki | = | 4,100 | nM | -5.387216 | BindingDB | IC50=17400nM,Ki=4100nM | P41148,P41148 | Endoplasmin,Endoplasmin | COC(=O)c1c(O)cc(O)c(C(=O)OC)c1CCc1nccn1Cc1ccccc1 | 410.426 | 2.701 | 110.88 | 7 | 30 | 2 | 8 | 0.57624 |
6bbu | 2.08 | 2,018 | D7D | A | 4000 | ic50 | = | 0.029 | uM | -7.537602 | MOAD | ic50=0.029uM | P23458 | Tyrosine-protein kinase JAK1 | CCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1 | 323.422 | 1.2545 | 90.98 | 6 | 22 | 2 | 5 | 0.83481 |
6bbv | 1.8 | 2,018 | D7D | A | 1201 | ic50 | = | 0.803 | uM | -6.095284 | MOAD | ic50=0.803uM | O60674 | Tyrosine-protein kinase JAK2 | CCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1 | 323.422 | 1.2545 | 90.98 | 6 | 22 | 2 | 5 | 0.83481 |
6bbx | 2.2 | 2,018 | D77 | A | 202 | kd | = | 215 | nM | -6.667562 | MOAD | Kd=215.0nM | A0A125SA29,A0A125SA29 | Glyoxalase/bleomycin resisance protein/dioxygenase,Glyoxalase/bleomycin resisance protein/dioxygenase | COC(=O)[C@H](O)[C@@](C)(O)[C@@]12O[C@]13c1cc(O)c4c(c1N[C@H]2C#CC=CC#C[C@H]3O)C(=O)c1c(ccc(O)c1O)C4=O | 559.483 | -0.4404 | 206.38 | 3 | 41 | 7 | 12 | 0.071694 |
6bbx | 2.2 | 2,018 | D77 | A | 201 | kd | = | 215 | nM | -6.667562 | MOAD | Kd=215.0nM | A0A125SA29,A0A125SA29 | Glyoxalase/bleomycin resisance protein/dioxygenase,Glyoxalase/bleomycin resisance protein/dioxygenase | COC(=O)[C@H](O)[C@@](C)(O)[C@@]12O[C@]13c1cc(O)c4c(c1N[C@H]2C#CC=CC#C[C@H]3O)C(=O)c1c(ccc(O)c1O)C4=O | 559.483 | -0.4404 | 206.38 | 3 | 41 | 7 | 12 | 0.071694 |
6bdy | 1.512 | 2,018 | SFG | A | 1301 | kd | = | 2.04 | uM | -5.69037 | MOAD | Kd=2.04uM | P13009 | Methionine synthase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H]([NH3+])CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 382.401 | -4.8311 | 214.72 | 7 | 27 | 5 | 10 | 0.30973 |
6be0 | 2.438 | 2,018 | IHP | A | 301 | kd | = | 1.42 | uM | -5.847712 | MOAD | Kd=1.42uM | E8XKZ3 | AvrA | O=P([O-])([O-])O[C@H]1[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-] | 647.934 | -10.7166 | 434.52 | 12 | 36 | 0 | 24 | 0.177204 |
6bfa | 2.8 | 2,017 | UW5 | A | 601 | ic50 | = | 1 | nM | -9 | BindingDB | IC50=1.000nM | A0A0F7UUA6 | Calmodulin-domain protein kinase 1 | CC(C)(O)Cn1nc(-c2ccc3cc(OC4CC4)ccc3c2)c2c(N)ncnc21 | 389.459 | 3.5408 | 99.08 | 5 | 29 | 2 | 7 | 0.541593 |
6bfd | 1.62 | 2,017 | DJS | A | 401 | ic50 | = | 0.005 | uM | -8.30103 | MOAD | ic50=0.005uM | P56817 | Beta-secretase 1 | CC[C@H](C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H]2CCC[NH2+]2)cc(S(C)(=O)=O)n1 | 475.635 | 1.1233 | 125 | 10 | 33 | 4 | 6 | 0.408204 |
6bfd | 1.62 | 2,017 | DJS | B | 401 | ic50 | = | 0.005 | uM | -8.30103 | MOAD | ic50=0.005uM | P56817 | Beta-secretase 1 | CC[C@H](C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H]2CCC[NH2+]2)cc(S(C)(=O)=O)n1 | 475.635 | 1.1233 | 125 | 10 | 33 | 4 | 6 | 0.408204 |
6bfe | 1.51 | 2,017 | DJV | A | 401 | ic50 | = | 1.4 | uM | -5.853872 | MOAD | ic50=1.4uM | P56817 | Beta-secretase 1 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](OCC2CCCCC2)C[NH2+]1 | 411.513 | 1.6741 | 75.17 | 8 | 29 | 3 | 3 | 0.6093 |
6bfe | 1.51 | 2,017 | DJV | B | 401 | ic50 | = | 1.4 | uM | -5.853872 | MOAD | ic50=1.4uM | P56817 | Beta-secretase 1 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](OCC2CCCCC2)C[NH2+]1 | 411.513 | 1.6741 | 75.17 | 8 | 29 | 3 | 3 | 0.6093 |
6bfn | 2.26 | 2,017 | DL1 | A | 601 | ic50 | = | 9.3 | nM | -8.031517 | MOAD | ic50=9.3nM | P51617 | Interleukin-1 receptor-associated kinase 1 | COc1cc(N2CCOCC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1 | 379.42 | 2.5692 | 92.37 | 5 | 28 | 2 | 6 | 0.707866 |
6bfn | 2.26 | 2,017 | DL1 | B | 601 | ic50 | = | 9.3 | nM | -8.031517 | MOAD | ic50=9.3nM | P51617 | Interleukin-1 receptor-associated kinase 1 | COc1cc(N2CCOCC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1 | 379.42 | 2.5692 | 92.37 | 5 | 28 | 2 | 6 | 0.707866 |
6bfw | 1.84 | 2,017 | DK7 | A | 401 | ic50 | = | 0.22 | uM | -6.657577 | MOAD | ic50=0.22uM | P56817 | Beta-secretase 1 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CO[C@@H](OCC2CCCCC2)C[NH2+]1 | 427.512 | 1.2581 | 84.4 | 8 | 30 | 3 | 4 | 0.583299 |
6bfw | 1.84 | 2,017 | DK7 | B | 401 | ic50 | = | 0.22 | uM | -6.657577 | MOAD | ic50=0.22uM | P56817 | Beta-secretase 1 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CO[C@@H](OCC2CCCCC2)C[NH2+]1 | 427.512 | 1.2581 | 84.4 | 8 | 30 | 3 | 4 | 0.583299 |
6bfx | 1.99 | 2,017 | DKJ | A | 401 | ic50 | = | 0.079 | uM | -7.102373 | MOAD | ic50=0.079uM | P56817 | Beta-secretase 1 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CO[C@@H](OCC(C)(C)C)[C@H](C)[NH2+]1 | 415.501 | 1.1124 | 84.4 | 7 | 29 | 3 | 4 | 0.62308 |
6bfx | 1.99 | 2,017 | DKJ | B | 401 | ic50 | = | 0.079 | uM | -7.102373 | MOAD | ic50=0.079uM | P56817 | Beta-secretase 1 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CO[C@@H](OCC(C)(C)C)[C@H](C)[NH2+]1 | 415.501 | 1.1124 | 84.4 | 7 | 29 | 3 | 4 | 0.62308 |
6bg3 | 1.05 | 2,018 | DOJ | A | 1301 | ic50 | = | 12 | uM | -4.920819 | MOAD | ic50=12.0uM | null | null | C[C@@H](O)O[C@H]1C[N@@H+](Cc2ccccc2)CC[C@@H]1NC(=O)Nc1cccc(C(F)(F)F)c1 | 438.47 | 2.4078 | 75.03 | 6 | 31 | 4 | 3 | 0.523637 |
6bg5 | 1.1 | 2,018 | DQD | A | 1301 | ic50 | = | 1 | uM | -6 | MOAD | ic50=1.0uM | null | null | CCC[N@H+]1CC[C@H](N(Cc2ccc3c(c2)OCO3)C(=O)Nc2cccc(C(F)(F)F)c2)CC1 | 464.508 | 3.9255 | 55.24 | 6 | 33 | 2 | 3 | 0.681484 |
6bgc | 2.082 | 2,018 | BGC | A | 401 | kd | = | 12.7 | uM | -4.896196 | MOAD | Kd=12.7uM | Q08255 | Glucose/galactose-binding lipoprotein | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
6bgc | 2.082 | 2,018 | BGC | B | 401 | kd | = | 12.7 | uM | -4.896196 | MOAD | Kd=12.7uM | Q08255 | Glucose/galactose-binding lipoprotein | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
6bgu | 1.684 | 2,018 | DKP | A | 601 | kd | = | 0.53 | uM | -6.275724 | MOAD | Kd=0.53uM | P29375 | Lysine-specific demethylase 5A, linked KDM5A JMJ domain | CCCO[C@@H](c1cc2nccc(C(=O)[O-])c2[nH]1)c1ccccc1Cl | 343.79 | 3.0958 | 78.04 | 6 | 24 | 1 | 4 | 0.745609 |
6bgv | 1.592 | 2,018 | DQG | A | 601 | kd | = | 0.18 | uM | -6.744727 | MOAD | Kd=0.18uM | P29375 | Lysine-specific demethylase 5A, linked KDM5A JMJ domain | O=C([O-])c1ccnc2cc([C@@H](OCC[NH+]3CCCCC3)c3ccccc3Cl)[nH]c12 | 413.905 | 1.7546 | 82.48 | 7 | 29 | 2 | 4 | 0.617923 |
6bgw | 1.644 | 2,018 | DKS | A | 601 | kd | = | 0.21 | uM | -6.677781 | MOAD | Kd=0.21uM | P29375 | Lysine-specific demethylase 5A, linked KDM5A JMJ domain | O=C([O-])c1ccnc2cc([C@@H](OCC[NH+]3CCC(F)(F)CC3)c3ccccc3Cl)[nH]c12 | 449.885 | 1.9998 | 82.48 | 7 | 31 | 2 | 4 | 0.577751 |
6bgx | 1.882 | 2,018 | DKV | A | 601 | kd | = | 0.47 | uM | -6.327902 | MOAD | Kd=0.47uM | P29375 | Lysine-specific demethylase 5A, linked KDM5A JMJ domain | O=C([O-])c1ccnc2cc([C@@H](OCC3CCC(F)(F)CC3)c3ccccc3Cl)[nH]c12 | 433.862 | 4.5113 | 78.04 | 6 | 30 | 1 | 4 | 0.61996 |
6bgy | 1.22 | 2,018 | DLJ | A | 601 | kd | = | 0.15 | uM | -6.823909 | MOAD | Kd=0.15uM | P29375 | Lysine-specific demethylase 5A,linked KDM5A JMJ domain | C[N@@H+]1CCC[C@@H]1CCO[C@H](c1cc2nccc(C(=O)[O-])c2[nH]1)c1ccccc1Cl | 413.905 | 1.753 | 82.48 | 7 | 29 | 2 | 4 | 0.617905 |
6bgz | 1.688 | 2,018 | DNV | A | 601 | kd | = | 0.41 | uM | -6.387216 | MOAD | Kd=0.41uM | P29375 | Lysine-specific demethylase 5A, linked KDM5A JMJ domain | Cn1ccnc1CCO[C@H](c1cc2nccc(C(=O)[O-])c2[nH]1)c1ccccc1Cl | 409.853 | 2.662 | 95.86 | 7 | 29 | 1 | 6 | 0.505901 |
6bh0 | 1.985 | 2,018 | DO1 | A | 601 | kd | = | 0.22 | uM | -6.657577 | MOAD | Kd=0.22uM | P29375 | Lysine-specific demethylase 5A, linked KDM5A JMJ domain | O=C([O-])c1ccnc2cc([C@H](OCC[NH+]3CCCCC3)c3ccccc3Cl)[nH]c12 | 413.905 | 1.7546 | 82.48 | 7 | 29 | 2 | 4 | 0.617923 |
6bh1 | 1.932 | 2,018 | DQG | A | 601 | kd | = | 0.06 | uM | -7.221849 | MOAD | Kd=0.06uM | P29375 | Lysine-specific demethylase 5A, linked KDM5A JMJ domain | O=C([O-])c1ccnc2cc([C@@H](OCC[NH+]3CCCCC3)c3ccccc3Cl)[nH]c12 | 413.905 | 1.7546 | 82.48 | 7 | 29 | 2 | 4 | 0.617923 |
6bh2 | 1.447 | 2,018 | 90V | A | 604 | kd | = | 2.4 | uM | -5.619789 | MOAD | Kd=2.4uM | P29375 | Lysine-specific demethylase 5A, linked KDM5A JMJ domain | CC(C)c1cc(C(=O)N2CC[C@@H](NC(=O)C3CC3)C2)[nH]n1 | 290.367 | 1.2738 | 78.09 | 4 | 21 | 2 | 3 | 0.876381 |
6bh3 | 1.701 | 2,018 | DQJ | A | 601 | ic50 | = | 90 | nM | -7.045757 | BindingDB | EC50=1600nM,IC50=90nM | P29375 | Lysine-specific demethylase 5A, linked KDM5A JMJ domain | CC(C)c1cc(C(=O)N2CC[C@H](NC(=O)C3CC3)C2)n[nH]1 | 290.367 | 1.2738 | 78.09 | 4 | 21 | 2 | 3 | 0.876381 |
6bh4 | 2.047 | 2,018 | DQS | A | 601 | ic50 | = | 15 | nM | -7.823909 | BindingDB | IC50=15nM,EC50=180nM | P29375 | Lysine-specific demethylase 5A, linked KDM5A JMJ domain | CC(C)c1c(-c2cnn(C(C)(C)C)c2)[nH]c2c(C#N)cnn2c1=O | 324.388 | 2.63618 | 91.77 | 2 | 24 | 1 | 6 | 0.784091 |
6bh5 | 1.651 | 2,018 | DNY | A | 601 | kd | = | 0.25 | uM | -6.60206 | MOAD | Kd=0.25uM | P29375 | Lysine-specific demethylase 5A, linked KDM5A JMJ domain | O=C([O-])c1ccnc2cc([C@@H](OCCC[NH+]3CCCCC3)c3ccccc3Cl)[nH]c12 | 427.932 | 2.1447 | 82.48 | 8 | 30 | 2 | 4 | 0.539476 |
6bhv | 2.3 | 2,018 | DQV | A | 1101 | kd | = | 5.87 | uM | -5.231362 | MOAD | Kd=5.87uM | P09874,P09874 | Poly [ADP-ribose] polymerase 1,Poly [ADP-ribose] polymerase 1 | NC(=O)c1cccc([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 660.426 | -3.0249 | 320.04 | 11 | 44 | 6 | 19 | 0.111404 |
6bhv | 2.3 | 2,018 | DQV | B | 1101 | kd | = | 5.87 | uM | -5.231362 | MOAD | Kd=5.87uM | P09874,P09874 | Poly [ADP-ribose] polymerase 1,Poly [ADP-ribose] polymerase 1 | NC(=O)c1cccc([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 660.426 | -3.0249 | 320.04 | 11 | 44 | 6 | 19 | 0.111404 |
6bhv | 2.3 | 2,018 | DQV | C | 1101 | kd | = | 5.87 | uM | -5.231362 | MOAD | Kd=5.87uM | P09874,P09874 | Poly [ADP-ribose] polymerase 1,Poly [ADP-ribose] polymerase 1 | NC(=O)c1cccc([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 660.426 | -3.0249 | 320.04 | 11 | 44 | 6 | 19 | 0.111404 |
6bhv | 2.3 | 2,018 | DQV | D | 1101 | kd | = | 5.87 | uM | -5.231362 | MOAD | Kd=5.87uM | P09874,P09874 | Poly [ADP-ribose] polymerase 1,Poly [ADP-ribose] polymerase 1 | NC(=O)c1cccc([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 660.426 | -3.0249 | 320.04 | 11 | 44 | 6 | 19 | 0.111404 |
6bii | 2.0 | 2,018 | NAP | A | 401 | ki | = | 2,000 | uM | -2.69897 | MOAD | Ki=2000.0uM | F8AEA4,F8AEA4 | Glyoxylate reductase,Glyoxylate reductase | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 740.385 | -5.4269 | 376.11 | 13 | 48 | 5 | 22 | 0.080579 |
6bii | 2.0 | 2,018 | NAP | B | 401 | ki | = | 2,000 | uM | -2.69897 | MOAD | Ki=2000.0uM | F8AEA4,F8AEA4 | Glyoxylate reductase,Glyoxylate reductase | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 740.385 | -5.4269 | 376.11 | 13 | 48 | 5 | 22 | 0.080579 |
6bjo | 1.75 | 2,018 | DUY | A | 201 | ic50 | = | 513 | nM | -6.289883 | MOAD | ic50=513.0nM | Q9NRD5,Q9NRD5 | PRKCA-binding protein,PRKCA-binding protein | CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(C(=O)N[C@@H](C(=O)[O-])C2CCCC2)(c2ccc(Br)cc2)CC1 | 605.55 | 3.1337 | 119.08 | 6 | 39 | 1 | 6 | 0.532607 |
6bjo | 1.75 | 2,018 | DUY | B | 201 | ic50 | = | 513 | nM | -6.289883 | MOAD | ic50=513.0nM | Q9NRD5,Q9NRD5 | PRKCA-binding protein,PRKCA-binding protein | CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(C(=O)N[C@H](C(=O)[O-])C2CCCC2)(c2ccc(Br)cc2)CC1 | 605.55 | 3.1337 | 119.08 | 6 | 39 | 1 | 6 | 0.532607 |
6bku | 2.0 | 2,017 | DXV | A | 501 | ic50 | = | 7.9 | nM | -8.102373 | BindingDB | IC50=7.9nM | Q96RR4 | Calcium/calmodulin-dependent protein kinase kinase 2 | O=C([O-])c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1C1CCCC1 | 381.455 | 4.918 | 68.81 | 4 | 29 | 1 | 3 | 0.545545 |
6bky | 2.17 | 2,018 | K32 | A | 502 | ic50 | = | 270 | nM | -6.568636 | MOAD | ic50=270.0nM | O75874,O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic | O=c1[nH]c2c(Br)c(Br)c(Br)c(Br)c2[nH]1 | 449.722 | 3.9062 | 48.65 | 0 | 14 | 2 | 1 | 0.46498 |
6bky | 2.17 | 2,018 | K32 | D | 503 | ic50 | = | 270 | nM | -6.568636 | MOAD | ic50=270.0nM | O75874,O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic | O=c1[nH]c2c(Br)c(Br)c(Br)c(Br)c2[nH]1 | 449.722 | 3.9062 | 48.65 | 0 | 14 | 2 | 1 | 0.46498 |
6bky | 2.17 | 2,018 | K32 | E | 501 | ic50 | = | 270 | nM | -6.568636 | MOAD | ic50=270.0nM | O75874,O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic | O=c1[nH]c2c(Br)c(Br)c(Br)c(Br)c2[nH]1 | 449.722 | 3.9062 | 48.65 | 0 | 14 | 2 | 1 | 0.46498 |
6bkz | 2.01 | 2,018 | DWM | A | 502 | ic50 | = | 120 | nM | -6.920819 | MOAD | ic50=120.0nM | O75874,O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic | C[C@@H]1CN(C(=O)c2ccc[nH]2)Cc2c(C(=O)Nc3cccc([C@@H](C)O)c3)nn(Cc3ccc(F)cc3)c21 | 501.562 | 4.4637 | 103.25 | 6 | 37 | 3 | 5 | 0.362874 |
6bkz | 2.01 | 2,018 | DWM | B | 502 | ic50 | = | 120 | nM | -6.920819 | MOAD | ic50=120.0nM | O75874,O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic | C[C@@H]1CN(C(=O)c2ccc[nH]2)Cc2c(C(=O)Nc3cccc([C@@H](C)O)c3)nn(Cc3ccc(F)cc3)c21 | 501.562 | 4.4637 | 103.25 | 6 | 37 | 3 | 5 | 0.362874 |
6bld | 1.997 | 2,018 | DXJ | A | 502 | kd | = | 3.6 | uM | -5.443697 | MOAD | Kd=3.6uM | B2HMF7 | Cytochrome P450 268A2 Cyp268A2 | CC(=O)/C=C/C=C(\C)CCC=C(C)C | 192.302 | 3.8243 | 17.07 | 5 | 14 | 0 | 1 | 0.367419 |
6blf | 2.11 | 2,018 | DY1 | A | 1000 | ic50 | = | 7 | nM | -8.154902 | BindingDB | IC50=7.0nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | C[C@H](c1ccc(C(F)(F)F)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@H]2CC(=O)[O-] | 496.502 | 4.3719 | 79.2 | 5 | 34 | 0 | 5 | 0.491653 |
6blf | 2.11 | 2,018 | DY1 | B | 1000 | ic50 | = | 7 | nM | -8.154902 | BindingDB | IC50=7.0nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | C[C@H](c1ccc(C(F)(F)F)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@H]2CC(=O)[O-] | 496.502 | 4.3719 | 79.2 | 5 | 34 | 0 | 5 | 0.491653 |
6bm5 | 1.5 | 2,018 | SAM | A | 1301 | kd | = | 1.43 | uM | -5.844664 | MOAD | Kd=1.43uM | P13009 | Methionine synthase | C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 399.453 | -3.9737 | 187.08 | 7 | 27 | 4 | 10 | 0.336655 |
6bm6 | 1.504 | 2,018 | SAH | A | 1301 | kd | = | 20.8 | uM | -4.681937 | MOAD | Kd=20.8uM | P13009 | Methionine synthase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
6bmu | 2.12 | 2,018 | 5OD | A | 601 | ic50 | = | 70 | nM | -7.154902 | BindingDB | IC50=70.0nM | Q06124 | Tyrosine-protein phosphatase non-receptor type 11 | CC1([NH3+])CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1 | 353.277 | 2.6334 | 82.68 | 2 | 23 | 2 | 4 | 0.869545 |
6bmu | 2.12 | 2,018 | 5OD | B | 601 | ic50 | = | 70 | nM | -7.154902 | BindingDB | IC50=70.0nM | Q06124 | Tyrosine-protein phosphatase non-receptor type 11 | CC1([NH3+])CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1 | 353.277 | 2.6334 | 82.68 | 2 | 23 | 2 | 4 | 0.869545 |
6bmw | 2.1 | 2,018 | 5OD | A | 601 | ic50 | = | 70 | nM | -7.154902 | BindingDB | IC50=70.0nM | Q06124 | Tyrosine-protein phosphatase non-receptor type 11 | CC1([NH3+])CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1 | 353.277 | 2.6334 | 82.68 | 2 | 23 | 2 | 4 | 0.869545 |
6bmw | 2.1 | 2,018 | 5OD | B | 601 | ic50 | = | 70 | nM | -7.154902 | BindingDB | IC50=70.0nM | Q06124 | Tyrosine-protein phosphatase non-receptor type 11 | CC1([NH3+])CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1 | 353.277 | 2.6334 | 82.68 | 2 | 23 | 2 | 4 | 0.869545 |
6bmy | 2.09 | 2,018 | 5OD | A | 601 | ic50 | = | 70 | nM | -7.154902 | BindingDB | IC50=70.0nM | Q06124 | Tyrosine-protein phosphatase non-receptor type 11 | CC1([NH3+])CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1 | 353.277 | 2.6334 | 82.68 | 2 | 23 | 2 | 4 | 0.869545 |
6bmy | 2.09 | 2,018 | 5OD | B | 601 | ic50 | = | 70 | nM | -7.154902 | BindingDB | IC50=70.0nM | Q06124 | Tyrosine-protein phosphatase non-receptor type 11 | CC1([NH3+])CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1 | 353.277 | 2.6334 | 82.68 | 2 | 23 | 2 | 4 | 0.869545 |
6bn6 | 2.4 | 2,017 | XGH | A | 601 | ec50 | = | 12 | nM | -7.920819 | BindingDB | EC50=12nM | P51449 | Nuclear receptor ROR-gamma | CC(C)(O)CNC(=O)C[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1 | 604.566 | 4.0847 | 106.94 | 7 | 39 | 3 | 6 | 0.411633 |
6bn6 | 2.4 | 2,017 | XGH | B | 601 | ec50 | = | 12 | nM | -7.920819 | BindingDB | EC50=12nM | P51449 | Nuclear receptor ROR-gamma | CC(C)(O)CNC(=O)C[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1 | 604.566 | 4.0847 | 106.94 | 7 | 39 | 3 | 6 | 0.411633 |
6bnj | 1.909 | 2,017 | WPG | A | 301 | ki | = | 8 | nM | -8.09691 | MOAD | Ki=8.0nM | P00492,P00492 | Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase | Nc1nc2c(ncn2[C@@H]2CN(C(=O)CCP(=O)([O-])[O-])C[C@H]2OC[C@H](O)P(=O)([O-])[O-])c(=O)[nH]1 | 492.278 | -4.9938 | 265.74 | 8 | 32 | 3 | 14 | 0.291694 |
6bnj | 1.909 | 2,017 | WPG | B | 301 | ki | = | 8 | nM | -8.09691 | MOAD | Ki=8.0nM | P00492,P00492 | Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase | Nc1nc2c(ncn2[C@@H]2CN(C(=O)CCP(=O)([O-])[O-])C[C@H]2OC[C@H](O)P(=O)([O-])[O-])c(=O)[nH]1 | 492.278 | -4.9938 | 265.74 | 8 | 32 | 3 | 14 | 0.291694 |
6bnj | 1.909 | 2,017 | WPG | C | 301 | ki | = | 8 | nM | -8.09691 | MOAD | Ki=8.0nM | P00492,P00492 | Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase | Nc1nc2c(ncn2[C@@H]2CN(C(=O)CCP(=O)([O-])[O-])C[C@H]2OC[C@H](O)P(=O)([O-])[O-])c(=O)[nH]1 | 492.278 | -4.9938 | 265.74 | 8 | 32 | 3 | 14 | 0.291694 |
6bnj | 1.909 | 2,017 | WPG | D | 301 | ki | = | 8 | nM | -8.09691 | MOAD | Ki=8.0nM | P00492,P00492 | Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase | Nc1nc2c(ncn2[C@@H]2CN(C(=O)CCP(=O)([O-])[O-])C[C@H]2OC[C@H](O)P(=O)([O-])[O-])c(=O)[nH]1 | 492.278 | -4.9938 | 265.74 | 8 | 32 | 3 | 14 | 0.291694 |
6bny | 3.341 | 2,018 | E0M | A | 801 | ic50 | = | 180 | nM | -6.744727 | BindingDB | IC50=180nM | Q9UHD2 | Serine/threonine-protein kinase TBK1 | CC(C)c1ccc2oc3nc(N)c(-c4nnn[nH]4)cc3c(=O)c2c1 | 322.328 | 2.2269 | 123.58 | 2 | 24 | 2 | 7 | 0.542153 |
6bod | 3.197 | 2,018 | E0P | A | 801 | ic50 | = | 123,000 | nM | -3.910095 | BindingDB | IC50=123000nM | Q9UHD2 | Serine/threonine-protein kinase TBK1 | CCOC(=O)c1cc2c(=O)c3cc(C(C)C)ccc3oc2nc1N | 326.352 | 3.2235 | 95.42 | 3 | 24 | 1 | 6 | 0.586257 |
6boe | 3.598 | 2,018 | E0S | A | 701 | ic50 | = | 180 | nM | -6.744727 | BindingDB | IC50=180nM | Q9UHD2 | Serine/threonine-protein kinase TBK1 | CC(C)c1ccc2oc3nc(N)c(C(=O)Nc4nnn[nH]4)cc3c(=O)c2c1 | 365.353 | 1.8122 | 152.68 | 3 | 27 | 3 | 8 | 0.464634 |
6bqa | 1.031 | 2,018 | 67C | A | 201 | ic50 | = | 1,400 | nM | -5.853872 | BindingDB | IC50=1400nM | Q9H8M2 | Bromodomain-containing protein 9 | C=CCCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O | 335.407 | 3.2745 | 58.1 | 5 | 25 | 1 | 3 | 0.727593 |
6bqd | 2.136 | 2,019 | 69G | A | 1701 | ic50 | = | 0.41 | uM | -6.387216 | MOAD | ic50=0.41uM | P21675 | Transcription initiation factor TFIID subunit 1 | C/C=C/Cn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O | 335.407 | 3.2745 | 58.1 | 4 | 25 | 1 | 3 | 0.744015 |
6bqd | 2.136 | 2,019 | 69G | B | 1701 | ic50 | = | 0.41 | uM | -6.387216 | MOAD | ic50=0.41uM | P21675 | Transcription initiation factor TFIID subunit 1 | C/C=C/Cn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O | 335.407 | 3.2745 | 58.1 | 4 | 25 | 1 | 3 | 0.744015 |
6bqk | 1.97 | 2,018 | Z1E | A | 301 | ic50 | = | 1 | nM | -9 | MOAD | ic50=1.0nM | P27958,P27958 | NS3 protease,NS3 protease | COc1cnc(O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C(F)F)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2)c2cc(Cl)ccc12 | 772.268 | 3.9329 | 182.33 | 11 | 52 | 3 | 10 | 0.302871 |
6bqk | 1.97 | 2,018 | Z1E | B | 301 | ic50 | = | 1 | nM | -9 | MOAD | ic50=1.0nM | P27958 | NS3 protease | COc1cnc(O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C(F)F)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2)c2cc(Cl)ccc12 | 772.268 | 3.9329 | 182.33 | 11 | 52 | 3 | 10 | 0.302871 |
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