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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2f2h | 1.95 | 2,006 | XTG | C | 3017 | ki | = | 2 | uM | -5.69897 | MOAD | Ki=2.0uM | P31434,P31434,P31434 | Putative family 31 glucosidase yicI,Putative family 31 glucosidase yicI,Putative family 31 glucosidase yicI | O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CS[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1 | 449.434 | -2.0466 | 192.21 | 6 | 30 | 6 | 12 | 0.206046 |
2f2h | 1.95 | 2,006 | XTG | D | 3018 | ki | = | 2 | uM | -5.69897 | MOAD | Ki=2.0uM | P31434,P31434,P31434 | Putative family 31 glucosidase yicI,Putative family 31 glucosidase yicI,Putative family 31 glucosidase yicI | O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CS[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1 | 449.434 | -2.0466 | 192.21 | 6 | 30 | 6 | 12 | 0.206046 |
2f2h | 1.95 | 2,006 | XTG | E | 3019 | ki | = | 2 | uM | -5.69897 | MOAD | Ki=2.0uM | P31434,P31434,P31434 | Putative family 31 glucosidase yicI,Putative family 31 glucosidase yicI,Putative family 31 glucosidase yicI | O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CS[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1 | 449.434 | -2.0466 | 192.21 | 6 | 30 | 6 | 12 | 0.206046 |
2f2h | 1.95 | 2,006 | XTG | F | 3021 | ki | = | 2 | uM | -5.69897 | MOAD | Ki=2.0uM | P31434 | Putative family 31 glucosidase yicI | O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CS[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1 | 449.434 | -2.0466 | 192.21 | 6 | 30 | 6 | 12 | 0.206046 |
2f2h | 1.95 | 2,006 | XTG | F | 3020 | ki | = | 2 | uM | -5.69897 | MOAD | Ki=2.0uM | P31434,P31434,P31434 | Putative family 31 glucosidase yicI,Putative family 31 glucosidase yicI,Putative family 31 glucosidase yicI | O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CS[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1 | 449.434 | -2.0466 | 192.21 | 6 | 30 | 6 | 12 | 0.206046 |
2f2u | 2.4 | 2,006 | M77 | A | 501 | ic50 | = | 485 | nM | -6.314258 | BindingDB | IC50=485nM | Q28021 | Rho-associated protein kinase 2 | O=S(=O)(c1cccc2cnccc12)N1CCC[NH2+]CC1 | 292.384 | 0.1926 | 66.88 | 2 | 20 | 1 | 3 | 0.859215 |
2f2u | 2.4 | 2,006 | M77 | B | 1501 | ic50 | = | 485 | nM | -6.314258 | BindingDB | IC50=485nM | Q28021 | Rho-associated protein kinase 2 | O=S(=O)(c1cccc2cnccc12)N1CCC[NH2+]CC1 | 292.384 | 0.1926 | 66.88 | 2 | 20 | 1 | 3 | 0.859215 |
2f32 | 1.8 | 2,006 | EGD | A | 300 | kd | = | 73 | mM | -1.136677 | MOAD | Kd=73.0mM | P00720 | Lysozyme | CCNC(N)=[NH2+] | 88.134 | -2.3303 | 63.64 | 1 | 6 | 3 | 0 | 0.248512 |
2f34 | 1.74 | 2,006 | UBA | B | 802 | kd | = | 0.13 | uM | -6.886057 | MOAD | Kd=0.13uM | P22756 | GLUTAMATE RECEPTOR, IONOTROPIC KAINATE 1 | Cc1cn(C[C@H]([NH3+])C(=O)[O-])c(=O)n(Cc2ccsc2C(=O)[O-])c1=O | 352.348 | -3.84788 | 151.9 | 6 | 24 | 1 | 9 | 0.561726 |
2f34 | 1.74 | 2,006 | UBA | A | 801 | kd | = | 0.13 | uM | -6.886057 | MOAD | Kd=0.13uM | P22756 | GLUTAMATE RECEPTOR, IONOTROPIC KAINATE 1 | Cc1cn(C[C@H]([NH3+])C(=O)[O-])c(=O)n(Cc2ccsc2C(=O)[O-])c1=O | 352.348 | -3.84788 | 151.9 | 6 | 24 | 1 | 9 | 0.561726 |
2f35 | 1.87 | 2,006 | UBC | A | 801 | kd | = | 3.94 | uM | -5.404504 | MOAD | Kd=3.94uM | P22756 | GLUTAMATE RECEPTOR, IONOTROPIC KAINATE 1 | [NH3+][C@@H](Cn1ccc(=O)n(Cc2ccccc2C(=O)[O-])c1=O)C(=O)[O-] | 332.292 | -4.2178 | 151.9 | 6 | 24 | 1 | 8 | 0.565717 |
2f35 | 1.87 | 2,006 | UBC | B | 802 | kd | = | 3.94 | uM | -5.404504 | MOAD | Kd=3.94uM | P22756 | GLUTAMATE RECEPTOR, IONOTROPIC KAINATE 1 | [NH3+][C@@H](Cn1ccc(=O)n(Cc2ccccc2C(=O)[O-])c1=O)C(=O)[O-] | 332.292 | -4.2178 | 151.9 | 6 | 24 | 1 | 8 | 0.565717 |
2f38 | 2.0 | 2,006 | 15M | A | 325 | ic50 | = | 6 | uM | -5.221849 | MOAD | ic50=6.0uM | P42330 | Aldo-keto reductase family 1 member C3 | CCNC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O | 415.574 | 3.1469 | 89.79 | 12 | 30 | 4 | 4 | 0.311844 |
2f3d | 1.83 | 2,006 | AMP | A | 435 | ic50 | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1300nM | P00636 | Fructose-1,6-bisphosphatase 1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
2f3e | 2.11 | 2,006 | AXQ | A | 601 | ic50 | = | 156 | nM | -6.806875 | MOAD | ic50=156.0nM | P56817,P56817 | Beta-secretase 1,Beta-secretase 1 | CCCCNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1)C(C)C | 673.943 | 2.3496 | 174.96 | 11 | 45 | 6 | 9 | 0.14213 |
2f3e | 2.11 | 2,006 | AXQ | B | 602 | ic50 | = | 156 | nM | -6.806875 | MOAD | ic50=156.0nM | P56817 | Beta-secretase 1 | CCCCNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1)C(C)C | 673.943 | 2.3496 | 174.96 | 11 | 45 | 6 | 9 | 0.14213 |
2f3e | 2.11 | 2,006 | AXQ | C | 603 | ic50 | = | 156 | nM | -6.806875 | MOAD | ic50=156.0nM | P56817 | Beta-secretase 1 | CCCCNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1)C(C)C | 673.943 | 2.3496 | 174.96 | 11 | 45 | 6 | 9 | 0.14213 |
2f3f | 2.3 | 2,006 | AXF | C | 603 | ic50 | = | 190 | nM | -6.721246 | MOAD | ic50=190.0nM | P56817 | Beta-secretase 1 | CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CS[C@H]2CCC[NH2+][C@H]2C(=O)N[C@@H](C)C(=O)N1 | 515.766 | 0.4099 | 124.14 | 7 | 34 | 5 | 6 | 0.247176 |
2f3f | 2.3 | 2,006 | AXF | A | 601 | ic50 | = | 190 | nM | -6.721246 | MOAD | ic50=190.0nM | P56817,P56817 | Beta-secretase 1,Beta-secretase 1 | CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CS[C@H]2CCC[NH2+][C@H]2C(=O)N[C@@H](C)C(=O)N1 | 515.766 | 0.4099 | 124.14 | 7 | 34 | 5 | 6 | 0.247176 |
2f3f | 2.3 | 2,006 | AXF | B | 602 | ic50 | = | 190 | nM | -6.721246 | MOAD | ic50=190.0nM | P56817 | Beta-secretase 1 | CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CS[C@H]2CCC[NH2+][C@H]2C(=O)N[C@@H](C)C(=O)N1 | 515.766 | 0.4099 | 124.14 | 7 | 34 | 5 | 6 | 0.247176 |
2f3k | 1.599 | 2,006 | RO1 | A | 506 | kd | = | 0.95 | nM | -9.022276 | MOAD | Kd=0.95nM | O38708,O38708 | Protease,Protease | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@H+]1CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)COc1cccnc1)C(C)(C)S(C)(=O)=O | 712.934 | 1.4433 | 165.07 | 14 | 50 | 4 | 8 | 0.228709 |
2f3p | 1.94 | 2,006 | 4GP | A | 998 | ki | = | 0.71 | mM | -3.148742 | MOAD | Ki=0.71mM | P00489 | Glycogen phosphorylase, muscle form | O=C([O-])C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 250.183 | -5.3476 | 159.38 | 2 | 17 | 5 | 8 | 0.303553 |
2f3q | 1.96 | 2,006 | 6GP | A | 998 | ki | = | 0.22 | mM | -3.657577 | MOAD | Ki=0.22mM | P00489 | Glycogen phosphorylase, muscle form | COC(=O)C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 265.218 | -3.9245 | 145.55 | 2 | 18 | 5 | 8 | 0.251242 |
2f3r | 2.5 | 2,006 | G5P | A | 601 | ic50 | = | 0.5 | uM | -6.30103 | MOAD | ic50=0.5uM | P60546 | Guanylate kinase | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O[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)c(=O)[nH]1 | 927.329 | -6.1961 | 514.62 | 16 | 58 | 7 | 32 | 0.051401 |
2f3r | 2.5 | 2,006 | G5P | B | 602 | ic50 | = | 0.5 | uM | -6.30103 | MOAD | ic50=0.5uM | P60546 | Guanylate kinase | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O[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)c(=O)[nH]1 | 927.329 | -6.1961 | 514.62 | 16 | 58 | 7 | 32 | 0.051401 |
2f3s | 1.96 | 2,006 | 7GP | A | 998 | ki | = | 0.92 | mM | -3.036212 | MOAD | Ki=0.92mM | P00489 | Glycogen phosphorylase, muscle form | CCOC(=O)C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 279.245 | -3.5344 | 145.55 | 3 | 19 | 5 | 8 | 0.263702 |
2f3u | 1.93 | 2,006 | 8GP | A | 998 | ki | = | 1.41 | mM | -2.850781 | MOAD | Ki=1.41mM | P00489 | Glycogen phosphorylase, muscle form | O=C(NC1CC1)C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 290.272 | -3.8189 | 148.35 | 3 | 20 | 6 | 7 | 0.291705 |
2f47 | 1.7 | 2,006 | MGX | A | 300 | kd | = | 148 | mM | -0.829738 | MOAD | Kd=148.0mM | P00720 | Lysozyme | CNC(N)=[NH2+] | 74.107 | -2.7204 | 63.64 | 0 | 5 | 3 | 0 | 0.215791 |
2f4b | 2.07 | 2,006 | EHA | A | 201 | ic50 | = | 50 | nM | -7.30103 | MOAD | ic50=50.0nM | P37231 | Peroxisome proliferator-activated receptor gamma | CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)[O-])c2)ccc2cc(C(=O)c3ccccc3)ccc12 | 520.605 | 5.5758 | 80.59 | 12 | 39 | 0 | 6 | 0.158589 |
2f4j | 1.91 | 2,006 | VX6 | A | 514 | kd | = | 9.4 | nM | -8.026872 | BindingDB | IC50=420nM,Kd=9.4nM,Ki=42nM | P00519 | Proto-oncogene tyrosine-protein kinase ABL1 | Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH]n1 | 465.607 | 2.08612 | 103.27 | 7 | 33 | 4 | 7 | 0.396314 |
2f5t | 1.45 | 2,006 | GLC-GLC | A | 1-2 | kd | = | 6.8 | uM | -5.167491 | MOAD | Kd=6.8uM | Q7LYW4 | archaeal transcriptional regulator TrmB | OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
2f6t | 1.7 | 2,005 | 1C2 | A | 608 | ki | = | 24 | uM | -4.619789 | MOAD | Ki=24.0uM | P18031 | Tyrosine-protein phosphatase, non-receptor type 1 | CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)OC(C)(C)C | 384.434 | 0.9665 | 127.87 | 3 | 26 | 2 | 6 | 0.747433 |
2f6v | 1.7 | 2,005 | SK2 | A | 608 | ic50 | = | 37 | uM | -4.431798 | MOAD | ic50=37.0uM | P18031 | Tyrosine-protein phosphatase, non-receptor type 1 | CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)OCc1ccccc1 | 418.451 | 1.3682 | 127.87 | 5 | 29 | 2 | 6 | 0.706057 |
2f6y | 2.15 | 2,005 | ENT | A | 608 | ic50 | = | 134.8 | uM | -3.87031 | MOAD | ic50=134.8uM | P18031 | Tyrosine-protein phosphatase, non-receptor type 1 | CNC(=O)[C@H]1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)OC(C)(C)C | 384.434 | 0.9665 | 127.87 | 3 | 26 | 2 | 6 | 0.747433 |
2f6z | 1.7 | 2,005 | UN5 | A | 608 | ic50 | = | 4.8 | uM | -5.318759 | MOAD | ic50=4.8uM | P18031 | Tyrosine-protein phosphatase, non-receptor type 1 | CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)CCc1cccc(NS(=O)(=O)[O-])c1 | 510.55 | 0.0629 | 187.87 | 8 | 34 | 3 | 8 | 0.415685 |
2f70 | 2.12 | 2,005 | UN6 | A | 608 | ic50 | = | 33.5 | uM | -4.474955 | MOAD | ic50=33.5uM | P18031 | Tyrosine-protein phosphatase, non-receptor type 1 | O=C(CCc1cccc(NS(=O)(=O)[O-])c1)NCc1cccc(NS(=O)(=O)[O-])c1 | 427.46 | 0.6798 | 167.56 | 9 | 28 | 3 | 7 | 0.494385 |
2f71 | 1.55 | 2,005 | UN7 | A | 608 | ic50 | = | 2.5 | uM | -5.60206 | MOAD | ic50=2.5uM | P18031 | Tyrosine-protein phosphatase, non-receptor type 1 | CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)CCc1cccc(C(=O)[O-])c1 | 459.48 | -0.4457 | 158.77 | 7 | 32 | 2 | 7 | 0.530784 |
2f78 | 2.05 | 2,006 | BEZ | A | 1001 | kd | = | 1 | mM | -3 | MOAD | Kd=1.0mM | O68014 | HTH-type transcriptional regulator benM | O=C([O-])c1ccccc1 | 121.115 | 0.0501 | 40.13 | 1 | 9 | 0 | 2 | 0.526318 |
2f78 | 2.05 | 2,006 | BEZ | A | 1003 | kd | = | 1 | mM | -3 | MOAD | Kd=1.0mM | O68014,O68014 | HTH-type transcriptional regulator benM,HTH-type transcriptional regulator benM | O=C([O-])c1ccccc1 | 121.115 | 0.0501 | 40.13 | 1 | 9 | 0 | 2 | 0.526318 |
2f78 | 2.05 | 2,006 | BEZ | B | 1002 | kd | = | 1 | mM | -3 | MOAD | Kd=1.0mM | O68014 | HTH-type transcriptional regulator benM | O=C([O-])c1ccccc1 | 121.115 | 0.0501 | 40.13 | 1 | 9 | 0 | 2 | 0.526318 |
2f78 | 2.05 | 2,006 | BEZ | B | 1005 | kd | = | 1 | mM | -3 | MOAD | Kd=1.0mM | O68014,O68014 | HTH-type transcriptional regulator benM,HTH-type transcriptional regulator benM | O=C([O-])c1ccccc1 | 121.115 | 0.0501 | 40.13 | 1 | 9 | 0 | 2 | 0.526318 |
2f78 | 2.05 | 2,006 | BEZ | B | 1004 | kd | = | 1 | mM | -3 | MOAD | Kd=1.0mM | O68014,O68014 | HTH-type transcriptional regulator benM,HTH-type transcriptional regulator benM | O=C([O-])c1ccccc1 | 121.115 | 0.0501 | 40.13 | 1 | 9 | 0 | 2 | 0.526318 |
2f7a | 1.9 | 2,006 | CCU | B | 1001 | kd | = | 0.12 | mM | -3.920819 | MOAD | Kd=0.12mM | O68014,O68014 | HTH-type transcriptional regulator benM,HTH-type transcriptional regulator benM | O=C([O-])/C=C\C=C/C(=O)[O-] | 140.094 | -2.4014 | 80.26 | 3 | 10 | 0 | 4 | 0.322989 |
2f7e | 2.0 | 2,006 | 2EA | E | 351 | ic50 | = | 1.3 | nM | -8.886057 | MOAD | ic50=1.3nM | P00517,P61925 | cAMP-dependent protein kinase, alpha-catalytic subunit,PKI inhibitory peptide | [NH3+][C@H](COc1cncc(-c2ccc3cnccc3c2)c1)C[C@@H]1C=Nc2ccccc21 | 395.486 | 4.1759 | 75.01 | 6 | 30 | 1 | 4 | 0.53221 |
2f7i | 1.6 | 2,005 | 26C | B | 325 | kd | = | 72.5 | nM | -7.139662 | BindingDB | Kd=72.5nM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])c1ccc(-c2c(F)cccc2F)cc1 | 233.193 | 1.9953 | 40.13 | 2 | 17 | 0 | 2 | 0.795401 |
2f7i | 1.6 | 2,005 | 26C | A | 326 | kd | = | 72.5 | nM | -7.139662 | BindingDB | Kd=72.5nM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])c1ccc(-c2c(F)cccc2F)cc1 | 233.193 | 1.9953 | 40.13 | 2 | 17 | 0 | 2 | 0.795401 |
2f7o | 1.43 | 2,006 | MSN | A | 5002 | ki | = | 0.036 | uM | -7.443697 | MOAD | Ki=0.036uM | Q24451 | alpha-mannosidase II | CS[C@@H]1[C@@H]([NH3+])[C@@H](O)[C@@H](O)[C@H]1O | 180.249 | -2.5752 | 88.33 | 1 | 11 | 4 | 4 | 0.356875 |
2f7p | 1.28 | 2,006 | 2SK | A | 5009 | ki | = | 0.249 | uM | -6.603801 | MOAD | Ki=0.249uM | Q24451 | alpha-mannosidase II | CS[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H]1[NH2+]Cc1ccccc1 | 270.374 | -1.0535 | 77.3 | 4 | 18 | 4 | 4 | 0.562796 |
2f7q | 1.85 | 2,006 | AOL | A | 5009 | ic50 | = | 100,000 | nM | -4 | BindingDB | IC50=1.00e+5nM | Q24451 | alpha-mannosidase II | [NH3+][C@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O | 150.154 | -3.9459 | 108.56 | 0 | 10 | 5 | 4 | 0.242683 |
2f7x | 1.9 | 2,006 | 4EA | E | 351 | ic50 | = | 14 | nM | -7.853872 | MOAD | ic50=14.0nM | P00517,Q71U53 | cAMP-dependent protein kinase, alpha-catalytic subunit,PKI, inhibitory peptide | [NH3+][C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12 | 371.464 | 3.3603 | 78.44 | 7 | 28 | 2 | 3 | 0.522797 |
2f80 | 1.45 | 2,006 | 017 | B | 301 | ki | = | 6.6 | nM | -8.180456 | MOAD | Ki=6.6nM | P04587,P04587 | POL POLYPROTEIN,POL POLYPROTEIN | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 | 547.674 | 2.3753 | 140.42 | 11 | 38 | 3 | 8 | 0.364423 |
2f81 | 1.25 | 2,006 | 017 | A | 302 | ki | = | 0.03 | nM | -10.522879 | MOAD | Ki=0.03nM | P04587,P04587 | POL POLYPROTEIN,POL POLYPROTEIN | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 | 547.674 | 2.3753 | 140.42 | 11 | 38 | 3 | 8 | 0.364423 |
2f89 | 2.6 | 2,006 | 210 | F | 9001 | ki | = | 55.9 | nM | -7.252588 | BindingDB | IC50=200nM,Ki=55.9nM | P14324 | Farnesyl Diphosphate Synthase | [NH3+]CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-] | 232.045 | -4.9081 | 174.25 | 4 | 13 | 2 | 7 | 0.456018 |
2f8c | 2.2 | 2,006 | ZOL | F | 9001 | ki | = | 85.9 | nM | -7.066007 | BindingDB | IC50=100nM,Ki=85.9nM | P14324 | Farnesyl Diphosphate Synthase | O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-] | 268.058 | -3.6434 | 164.43 | 4 | 16 | 1 | 9 | 0.545608 |
2f8f | 2.1 | 2,006 | GSH | A | 212 | kd | = | 21 | uM | -4.677781 | MOAD | Kd=21.0uM | P30113,P30113 | Glutathione S-transferase 28 kDa,Glutathione S-transferase 28 kDa | [NH3+][C@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-] | 306.32 | -5.5923 | 166.1 | 9 | 20 | 4 | 7 | 0.309818 |
2f8f | 2.1 | 2,006 | GSH | B | 301 | kd | = | 21 | uM | -4.677781 | MOAD | Kd=21.0uM | P30113,P30113 | Glutathione S-transferase 28 kDa,Glutathione S-transferase 28 kDa | [NH3+][C@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-] | 306.32 | -5.5923 | 166.1 | 9 | 20 | 4 | 7 | 0.309818 |
2f8g | 1.22 | 2,006 | 017 | B | 401 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | P04587,P04587 | POL POLYPROTEIN,POL POLYPROTEIN | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 | 547.674 | 2.3753 | 140.42 | 11 | 38 | 3 | 8 | 0.364423 |
2f8z | 2.6 | 2,006 | ZOL | F | 5001 | ki | = | 85.9 | nM | -7.066007 | BindingDB | IC50=100nM,Ki=85.9nM | P14324 | Farnesyl Diphosphate Synthase | O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-] | 268.058 | -3.6434 | 164.43 | 4 | 16 | 1 | 9 | 0.545608 |
2f94 | 1.94 | 2,006 | BFQ | F | 9001 | ki | = | 46 | nM | -7.337242 | BindingDB | IC50=20nM,Ki=46nM | P14324 | Farnesyl Diphosphate Synthase | CCCCC[N@H+](C)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-] | 316.207 | -3.4451 | 151.05 | 9 | 19 | 2 | 7 | 0.331399 |
2f9b | 2.54 | 2,006 | N1H | H | 258 | ki | = | 300 | nM | -6.522879 | BindingDB | Ki=300nM | P08709,P08709 | Coagulation factor VII,Coagulation factor VII | Nc1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2n1 | 403.374 | 2.3853 | 158.2 | 5 | 30 | 3 | 7 | 0.340687 |
2f9k | 2.06 | 2,006 | ZOL | F | 9001 | ki | = | 85.9 | nM | -7.066007 | BindingDB | IC50=100nM,Ki=85.9nM | P14324 | Farnesyl Diphosphate Synthase | O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-] | 268.058 | -3.6434 | 164.43 | 4 | 16 | 1 | 9 | 0.545608 |
2fah | 2.09 | 2,006 | MLA | C | 4003 | ki | > | 50 | mM | -1.30103 | MOAD | Ki>50.0mM | P21642 | Phosphoenolpyruvate carboxykinase | O=C([O-])CC(=O)[O-] | 102.045 | -3.1237 | 80.26 | 2 | 7 | 0 | 4 | 0.345207 |
2fah | 2.09 | 2,006 | MLA | B | 3001 | ki | > | 50 | mM | -1.30103 | MOAD | Ki>50.0mM | P21642 | Phosphoenolpyruvate carboxykinase | O=C([O-])CC(=O)[O-] | 102.045 | -3.1237 | 80.26 | 2 | 7 | 0 | 4 | 0.345207 |
2fah | 2.09 | 2,006 | MLA | D | 5001 | ki | > | 50 | mM | -1.30103 | MOAD | Ki>50.0mM | P21642 | Phosphoenolpyruvate carboxykinase | O=C([O-])CC(=O)[O-] | 102.045 | -3.1237 | 80.26 | 2 | 7 | 0 | 4 | 0.345207 |
2fah | 2.09 | 2,006 | MLA | A | 2001 | ki | > | 50 | mM | -1.30103 | MOAD | Ki>50.0mM | P21642 | Phosphoenolpyruvate carboxykinase | O=C([O-])CC(=O)[O-] | 102.045 | -3.1237 | 80.26 | 2 | 7 | 0 | 4 | 0.345207 |
2fah | 2.09 | 2,006 | MLA | B | 6001 | ki | > | 50 | mM | -1.30103 | MOAD | Ki>50.0mM | P21642 | Phosphoenolpyruvate carboxykinase | O=C([O-])CC(=O)[O-] | 102.045 | -3.1237 | 80.26 | 2 | 7 | 0 | 4 | 0.345207 |
2fai | 2.1 | 2,006 | 459 | B | 201 | ki | = | 570 | nM | -6.244125 | MOAD | Ki=570.0nM | P03372 | Estrogen receptor | C[C@H]1CC[C@]2(CO)CO[C@H](c3ccc(O)cc3)[C@H]1[C@@H]2C | 276.376 | 3.1244 | 49.69 | 2 | 20 | 2 | 3 | 0.872244 |
2fai | 2.1 | 2,006 | 459 | A | 101 | ki | = | 570 | nM | -6.244125 | MOAD | Ki=570.0nM | P03372 | Estrogen receptor | C[C@@H]1[C@@H]2[C@@H](c3ccc(O)cc3)OC[C@@]1(CO)CC[C@@H]2C | 276.376 | 3.1244 | 49.69 | 2 | 20 | 2 | 3 | 0.872244 |
2fap | 2.2 | 1,999 | RAD | A | 108 | ki | = | 4 | nM | -8.39794 | BindingDB | Ki=4nM,EC50=200nM | P62942,P42345 | FK506-BINDING PROTEIN,FRAP | CCO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C | 928.214 | 6.5707 | 195.43 | 7 | 66 | 3 | 13 | 0.141122 |
2fav | 1.8 | 2,006 | APR | B | 477 | kd | = | 24 | uM | -4.619789 | MOAD | Kd=24.0uM | P0C6X7,P0C6X7 | Replicase polyprotein 1ab (pp1ab) (ORF1AB),Replicase polyprotein 1ab (pp1ab) (ORF1AB) | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | 557.302 | -4.5467 | 297.18 | 9 | 36 | 6 | 19 | 0.158115 |
2fdd | 1.58 | 2,006 | 385 | B | 501 | ic50 | = | 4.8 | nM | -8.318759 | MOAD | ic50=4.8nM | Q7SPG9,Q7SPG9 | Gag-Pol polyprotein,Gag-Pol polyprotein | Cc1nc(COc2ccc(C[C@H](NC(=O)O[C@H]3CO[C@H]4OCC[C@H]43)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)cc2)cs1 | 703.836 | 3.86572 | 154.98 | 14 | 48 | 2 | 12 | 0.251573 |
2fdp | 2.5 | 2,006 | FRP | A | 386 | ki | = | 0.026 | uM | -7.585027 | MOAD | Ki=0.026uM | P56817 | Beta-secretase 1 | CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H]([NH3+])C[C@@H](C)C(=O)Nc2ccc(F)cc2)c1 | 561.722 | 4.7044 | 106.15 | 14 | 41 | 3 | 3 | 0.265558 |
2fdp | 2.5 | 2,006 | FRP | B | 386 | ki | = | 0.026 | uM | -7.585027 | MOAD | Ki=0.026uM | P56817,P56817 | Beta-secretase 1,Beta-secretase 1 | CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H]([NH3+])C[C@@H](C)C(=O)Nc2ccc(F)cc2)c1 | 561.722 | 4.7044 | 106.15 | 14 | 41 | 3 | 3 | 0.265558 |
2fdp | 2.5 | 2,006 | FRP | C | 386 | ki | = | 0.026 | uM | -7.585027 | MOAD | Ki=0.026uM | P56817,P56817 | Beta-secretase 1,Beta-secretase 1 | CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H]([NH3+])C[C@@H](C)C(=O)Nc2ccc(F)cc2)c1 | 561.722 | 4.7044 | 106.15 | 14 | 41 | 3 | 3 | 0.265558 |
2feq | 2.44 | 2,006 | 34P | H | 1 | ic50 | = | 1.39 | nM | -8.856985 | MOAD | ic50=1.39nM | P00734,P00734 | Thrombin heavy chain,Thrombin light chain | NC(=[NH2+])c1csc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])n1 | 465.6 | -3.133 | 170.65 | 10 | 32 | 4 | 6 | 0.210126 |
2fes | 2.42 | 2,006 | 3SP | H | 1 | ic50 | = | 0.98 | nM | -9.008774 | MOAD | ic50=0.98nM | P00734,P00734 | Thrombin heavy chain,Thrombin light chain | NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])s1 | 464.612 | -2.528 | 157.76 | 10 | 32 | 4 | 5 | 0.221768 |
2fet | 2.03 | 2,006 | H53 | A | 998 | ki | = | 900,000 | nM | -3.045757 | BindingDB | IC50=977000nM,Ki=900000nM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](c2cc(O)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O | 272.253 | -1.3873 | 130.61 | 2 | 19 | 6 | 7 | 0.365465 |
2ff1 | 2.07 | 2,006 | IMH | A | 401 | ki | = | 6.2 | nM | -8.207608 | MOAD | Ki=6.2nM | Q9GPQ4 | IAG-nucleoside hydrolase | O=c1[nH]cnc2c([C@@H]3[NH2+][C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 | 267.265 | -3.048 | 138.84 | 2 | 19 | 6 | 5 | 0.343065 |
2ff1 | 2.07 | 2,006 | IMH | B | 402 | ki | = | 6.2 | nM | -8.207608 | MOAD | Ki=6.2nM | Q9GPQ4 | IAG-nucleoside hydrolase | O=c1[nH]cnc2c([C@@H]3[NH2+][C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 | 267.265 | -3.048 | 138.84 | 2 | 19 | 6 | 5 | 0.343065 |
2ff2 | 2.2 | 2,006 | IMH | A | 501 | ki | = | 6.2 | nM | -8.207608 | MOAD | Ki=6.2nM | Q9GPQ4 | IAG-nucleoside hydrolase | O=c1[nH]cnc2c([C@@H]3[NH2+][C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 | 267.265 | -3.048 | 138.84 | 2 | 19 | 6 | 5 | 0.343065 |
2ff2 | 2.2 | 2,006 | IMH | B | 502 | ki | = | 6.2 | nM | -8.207608 | MOAD | Ki=6.2nM | Q9GPQ4 | IAG-nucleoside hydrolase | O=c1[nH]cnc2c([C@@H]3[NH2+][C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 | 267.265 | -3.048 | 138.84 | 2 | 19 | 6 | 5 | 0.343065 |
2ff5 | 2.03 | 2,006 | H53 | A | 998 | ki | = | 900,000 | nM | -3.045757 | BindingDB | IC50=977000nM,Ki=900000nM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](c2cc(O)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O | 272.253 | -1.3873 | 130.61 | 2 | 19 | 6 | 7 | 0.365465 |
2ff7 | 1.6 | 2,006 | ADP | A | 708 | kd | = | 7.1 | uM | -5.148742 | MOAD | Kd=7.1uM | P08716 | Alpha-hemolysin translocation ATP-binding protein hlyB | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 424.179 | -3.642 | 241.09 | 6 | 27 | 3 | 15 | 0.378904 |
2ffr | 2.03 | 2,006 | DL6 | A | 998 | ki | = | 49,000 | nM | -4.309804 | BindingDB | Ki=49000nM | P00489 | Glycogen phosphorylase, muscle form | N=[N+]=NCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 263.23 | -3.54713 | 169.56 | 4 | 18 | 6 | 8 | 0.226375 |
2fgi | 2.5 | 1,999 | PD1 | A | 1001 | ki | = | 36.4 | nM | -7.438899 | MOAD | Ki=36.4nM | P11362 | PROTEIN (FIBROBLAST GROWTH FACTOR (FGF) RECEPTOR 1) | CC[NH+](CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1 | 524.69 | 3.7458 | 114.73 | 12 | 38 | 4 | 7 | 0.266897 |
2fgi | 2.5 | 1,999 | PD1 | B | 1000 | ki | = | 36.4 | nM | -7.438899 | MOAD | Ki=36.4nM | P11362 | PROTEIN (FIBROBLAST GROWTH FACTOR (FGF) RECEPTOR 1) | CC[NH+](CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1 | 524.69 | 3.7458 | 114.73 | 12 | 38 | 4 | 7 | 0.266897 |
2fhy | 2.95 | 2,006 | A37 | H | 702 | ic50 | = | 3,400 | nM | -5.468521 | BindingDB | IC50=3400nM | P09467,P09467 | Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1 | O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1cc(Cl)ccc1Cl | 377.636 | 4.5888 | 72.2 | 3 | 22 | 1 | 4 | 0.724386 |
2fhy | 2.95 | 2,006 | A37 | D | 602 | ic50 | = | 3,400 | nM | -5.468521 | BindingDB | IC50=3400nM | P09467,P09467 | Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1 | O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1cc(Cl)ccc1Cl | 377.636 | 4.5888 | 72.2 | 3 | 22 | 1 | 4 | 0.724386 |
2fhy | 2.95 | 2,006 | A37 | A | 502 | ic50 | = | 3,400 | nM | -5.468521 | BindingDB | IC50=3400nM | P09467,P09467 | Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1 | O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1cc(Cl)ccc1Cl | 377.636 | 4.5888 | 72.2 | 3 | 22 | 1 | 4 | 0.724386 |
2fhy | 2.95 | 2,006 | A37 | L | 802 | ic50 | = | 3,400 | nM | -5.468521 | BindingDB | IC50=3400nM | P09467,P09467 | Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1 | O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1cc(Cl)ccc1Cl | 377.636 | 4.5888 | 72.2 | 3 | 22 | 1 | 4 | 0.724386 |
2fix | 3.5 | 2,006 | 870 | A | 701 | ic50 | = | 570 | nM | -6.244125 | BindingDB | IC50=570nM | P09467,P09467 | Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1 | COc1cc(-c2cccc(N)c2)c2oc(NS(=O)(=O)c3cc(Cl)ccc3Cl)nc2c1 | 464.33 | 5.1932 | 107.45 | 5 | 30 | 2 | 6 | 0.393706 |
2fix | 3.5 | 2,006 | 870 | H | 901 | ic50 | = | 570 | nM | -6.244125 | BindingDB | IC50=570nM | P09467,P09467 | Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1 | COc1cc(-c2cccc(N)c2)c2oc(NS(=O)(=O)c3cc(Cl)ccc3Cl)nc2c1 | 464.33 | 5.1932 | 107.45 | 5 | 30 | 2 | 6 | 0.393706 |
2fix | 3.5 | 2,006 | 870 | D | 801 | ic50 | = | 570 | nM | -6.244125 | BindingDB | IC50=570nM | P09467,P09467 | Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1 | COc1cc(-c2cccc(N)c2)c2oc(NS(=O)(=O)c3cc(Cl)ccc3Cl)nc2c1 | 464.33 | 5.1932 | 107.45 | 5 | 30 | 2 | 6 | 0.393706 |
2fix | 3.5 | 2,006 | 870 | L | 1001 | ic50 | = | 570 | nM | -6.244125 | BindingDB | IC50=570nM | P09467,P09467 | Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1 | COc1cc(-c2cccc(N)c2)c2oc(NS(=O)(=O)c3cc(Cl)ccc3Cl)nc2c1 | 464.33 | 5.1932 | 107.45 | 5 | 30 | 2 | 6 | 0.393706 |
2fjm | 2.1 | 2,006 | 073 | A | 800 | ic50 | = | 142 | nM | -6.847712 | MOAD | ic50=142.0nM | P18031,P18031 | Tyrosine-protein phosphatase, non-receptor type 1,Tyrosine-protein phosphatase, non-receptor type 1 | COC(=O)c1ccc([C@@](C/C=C/c2ccccc2)(Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)n2nnc3ccccc32)cc1 | 601.546 | 5.2707 | 120.2 | 10 | 43 | 0 | 8 | 0.158004 |
2fjm | 2.1 | 2,006 | 073 | B | 801 | ic50 | = | 142 | nM | -6.847712 | MOAD | ic50=142.0nM | P18031,P18031 | Tyrosine-protein phosphatase, non-receptor type 1,Tyrosine-protein phosphatase, non-receptor type 1 | COC(=O)c1ccc([C@@](C/C=C/c2ccccc2)(Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)n2nnc3ccccc32)cc1 | 601.546 | 5.2707 | 120.2 | 10 | 43 | 0 | 8 | 0.158004 |
2fjn | 2.2 | 2,006 | 073 | A | 401 | ic50 | = | 39 | nM | -7.408935 | MOAD | ic50=39.0nM | P18031,P18031 | Tyrosine-protein phosphatase, non-receptor type 1,Tyrosine-protein phosphatase, non-receptor type 1 | COC(=O)c1ccc([C@@](C/C=C/c2ccccc2)(Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)n2nnc3ccccc32)cc1 | 601.546 | 5.2707 | 120.2 | 10 | 43 | 0 | 8 | 0.158004 |
2fjn | 2.2 | 2,006 | 073 | B | 402 | ic50 | = | 39 | nM | -7.408935 | MOAD | ic50=39.0nM | P18031,P18031 | Tyrosine-protein phosphatase, non-receptor type 1,Tyrosine-protein phosphatase, non-receptor type 1 | COC(=O)c1ccc([C@@](C/C=C/c2ccccc2)(Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)n2nnc3ccccc32)cc1 | 601.546 | 5.2707 | 120.2 | 10 | 43 | 0 | 8 | 0.158004 |
2fjp | 2.4 | 2,006 | S14 | A | 1001 | ic50 | = | 4.3 | nM | -8.366532 | MOAD | ic50=4.3nM | P27487 | Dipeptidyl peptidase 4 | CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1 | 425.488 | 0.749 | 98.45 | 5 | 31 | 1 | 5 | 0.652184 |
2fjp | 2.4 | 2,006 | S14 | B | 1002 | ic50 | = | 4.3 | nM | -8.366532 | MOAD | ic50=4.3nM | P27487 | Dipeptidyl peptidase 4 | CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1 | 425.488 | 0.749 | 98.45 | 5 | 31 | 1 | 5 | 0.652184 |
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