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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3mrx | 1.95 | 2,011 | 17S | A | 998 | ic50 | = | 406.5 | uM | -3.390939 | MOAD | ic50=406.5uM | P00489 | Glycogen phosphorylase, muscle form | COc1ccc(/C=N/NC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 | 371.415 | -1.7069 | 135.8 | 5 | 25 | 6 | 8 | 0.203146 |
3mrx | 1.95 | 2,011 | 17S | A | 920 | ic50 | = | 406.5 | uM | -3.390939 | MOAD | ic50=406.5uM | P00489 | Glycogen phosphorylase, muscle form | COc1ccc(/C=N/NC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 | 371.415 | -1.7069 | 135.8 | 5 | 25 | 6 | 8 | 0.203146 |
3ms2 | 2.1 | 2,011 | 18S | A | 920 | ic50 | = | 192.4 | uM | -3.715795 | MOAD | ic50=192.4uM | P00489 | Glycogen phosphorylase, muscle form | Cc1ccc(/C=N/NC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 | 355.416 | -1.40708 | 126.57 | 4 | 24 | 6 | 7 | 0.221053 |
3ms2 | 2.1 | 2,011 | 18S | A | 998 | ic50 | = | 192.4 | uM | -3.715795 | MOAD | ic50=192.4uM | P00489 | Glycogen phosphorylase, muscle form | Cc1ccc(/C=N/NC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 | 355.416 | -1.40708 | 126.57 | 4 | 24 | 6 | 7 | 0.221053 |
3ms4 | 2.07 | 2,011 | 21N | A | 920 | ic50 | = | 524.3 | uM | -3.28042 | MOAD | ic50=524.3uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(C(F)(F)F)cc2)[C@H](O)[C@@H](O)[C@@H]1O | 409.386 | -0.6967 | 126.57 | 4 | 27 | 6 | 7 | 0.219145 |
3ms4 | 2.07 | 2,011 | 21N | A | 998 | ic50 | = | 524.3 | uM | -3.28042 | MOAD | ic50=524.3uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(C(F)(F)F)cc2)[C@H](O)[C@@H](O)[C@@H]1O | 409.386 | -0.6967 | 126.57 | 4 | 27 | 6 | 7 | 0.219145 |
3ms7 | 1.95 | 2,011 | 22S | A | 998 | ic50 | = | 370 | uM | -3.431798 | MOAD | ic50=370.0uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccccc2Cl)[C@H](O)[C@@H](O)[C@@H]1O | 375.834 | -1.0621 | 126.57 | 4 | 24 | 6 | 7 | 0.223237 |
3ms7 | 1.95 | 2,011 | 22S | A | 920 | ic50 | = | 370 | uM | -3.431798 | MOAD | ic50=370.0uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccccc2Cl)[C@H](O)[C@@H](O)[C@@H]1O | 375.834 | -1.0621 | 126.57 | 4 | 24 | 6 | 7 | 0.223237 |
3ms9 | 1.8 | 2,010 | STI | A | 1 | ic50 | = | 10.8 | nM | -7.966576 | BindingDB | IC50=10.8nM | P00520 | Tyrosine-protein kinase ABL1 | Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | 494.623 | 3.17322 | 87.48 | 7 | 37 | 3 | 6 | 0.365917 |
3ms9 | 1.8 | 2,010 | STI | B | 1 | ic50 | = | 10.8 | nM | -7.966576 | BindingDB | IC50=10.8nM | P00520 | Tyrosine-protein kinase ABL1 | Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | 494.623 | 3.17322 | 87.48 | 7 | 37 | 3 | 6 | 0.365917 |
3msc | 1.951 | 2,011 | 24S | A | 844 | ic50 | = | 484.2 | uM | -3.314975 | MOAD | ic50=484.2uM | P00489 | Glycogen phosphorylase, muscle form | O=[N+]([O-])c1ccccc1/C=N/NC(=S)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 386.386 | -1.8073 | 169.71 | 5 | 26 | 6 | 9 | 0.146724 |
3msc | 1.951 | 2,011 | 24S | A | 843 | ic50 | = | 484.2 | uM | -3.314975 | MOAD | ic50=484.2uM | P00489 | Glycogen phosphorylase, muscle form | O=[N+]([O-])c1ccccc1/C=N/NC(=S)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 386.386 | -1.8073 | 169.71 | 5 | 26 | 6 | 9 | 0.146724 |
3msj | 1.8 | 2,010 | EV3 | A | 393 | ic50 | = | 770 | uM | -3.113509 | MOAD | ic50=770.0uM | P56817 | BETA-SECRETASE 1 | Nc1nc2cc(Cl)ccc2n1CCCO | 225.679 | 1.6543 | 64.07 | 3 | 15 | 2 | 4 | 0.835128 |
3msj | 1.8 | 2,010 | EV3 | B | 393 | ic50 | = | 770 | uM | -3.113509 | MOAD | ic50=770.0uM | P56817,P56817 | BETA-SECRETASE 1,BETA-SECRETASE 1 | Nc1nc2cc(Cl)ccc2n1CCCO | 225.679 | 1.6543 | 64.07 | 3 | 15 | 2 | 4 | 0.835128 |
3msj | 1.8 | 2,010 | EV3 | C | 393 | ic50 | = | 770 | uM | -3.113509 | MOAD | ic50=770.0uM | P56817 | BETA-SECRETASE 1 | Nc1nc2cc(Cl)ccc2n1CCCO | 225.679 | 1.6543 | 64.07 | 3 | 15 | 2 | 4 | 0.835128 |
3msk | 2.0 | 2,010 | EV4 | A | 396 | ic50 | = | 26 | uM | -4.585027 | MOAD | ic50=26.0uM | P56817 | Beta-secretase 1 | CN(C(=O)CCCn1c(N)nc2cc(Cl)ccc21)C1CCCCC1 | 348.878 | 3.8432 | 64.15 | 5 | 24 | 1 | 4 | 0.89226 |
3msl | 2.4 | 2,010 | EV5 | A | 395 | ic50 | = | 7 | uM | -5.154902 | MOAD | ic50=7.0uM | P56817 | Beta-secretase 1 | CC[C@@H](CC(=O)NCC1CCCCC1)n1c(N)nc2cc(Cl)ccc21 | 362.905 | 4.3096 | 72.94 | 6 | 25 | 2 | 4 | 0.803665 |
3mss | 1.95 | 2,010 | STI | A | 1 | ic50 | = | 10.8 | nM | -7.966576 | BindingDB | IC50=10.8nM | P00520 | Tyrosine-protein kinase ABL1 | Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | 494.623 | 3.17322 | 87.48 | 7 | 37 | 3 | 6 | 0.365917 |
3mss | 1.95 | 2,010 | STI | B | 1 | ic50 | = | 10.8 | nM | -7.966576 | BindingDB | IC50=10.8nM | P00520 | Tyrosine-protein kinase ABL1 | Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | 494.623 | 3.17322 | 87.48 | 7 | 37 | 3 | 6 | 0.365917 |
3mss | 1.95 | 2,010 | STI | C | 1 | ic50 | = | 10.8 | nM | -7.966576 | BindingDB | IC50=10.8nM | P00520 | Tyrosine-protein kinase ABL1 | Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | 494.623 | 3.17322 | 87.48 | 7 | 37 | 3 | 6 | 0.365917 |
3mss | 1.95 | 2,010 | STI | D | 1 | ic50 | = | 10.8 | nM | -7.966576 | BindingDB | IC50=10.8nM | P00520 | Tyrosine-protein kinase ABL1 | Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | 494.623 | 3.17322 | 87.48 | 7 | 37 | 3 | 6 | 0.365917 |
3mt7 | 2.0 | 2,011 | 16O | A | 920 | ic50 | = | 93.2 | uM | -4.030584 | MOAD | ic50=93.2uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1O | 420.285 | -0.953 | 126.57 | 4 | 24 | 6 | 7 | 0.209219 |
3mt7 | 2.0 | 2,011 | 16O | A | 998 | ic50 | = | 93.2 | uM | -4.030584 | MOAD | ic50=93.2uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1O | 420.285 | -0.953 | 126.57 | 4 | 24 | 6 | 7 | 0.209219 |
3mt8 | 2.0 | 2,011 | 17T | A | 998 | ic50 | = | 28.3 | uM | -4.548214 | MOAD | ic50=28.3uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O | 375.834 | -1.0621 | 126.57 | 4 | 24 | 6 | 7 | 0.223237 |
3mt8 | 2.0 | 2,011 | 17T | A | 920 | ic50 | = | 28.3 | uM | -4.548214 | MOAD | ic50=28.3uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O | 375.834 | -1.0621 | 126.57 | 4 | 24 | 6 | 7 | 0.223237 |
3mt9 | 2.05 | 2,011 | 18O | A | 920 | ic50 | = | 25.7 | uM | -4.590067 | MOAD | ic50=25.7uM | P00489 | Glycogen phosphorylase, muscle form | O=[N+]([O-])c1ccc(/C=N/NC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 | 386.386 | -1.8073 | 169.71 | 5 | 26 | 6 | 9 | 0.146724 |
3mt9 | 2.05 | 2,011 | 18O | A | 998 | ic50 | = | 25.7 | uM | -4.590067 | MOAD | ic50=25.7uM | P00489 | Glycogen phosphorylase, muscle form | O=[N+]([O-])c1ccc(/C=N/NC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 | 386.386 | -1.8073 | 169.71 | 5 | 26 | 6 | 9 | 0.146724 |
3mta | 2.23 | 2,011 | 22O | A | 998 | ic50 | = | 50.4 | uM | -4.297569 | MOAD | ic50=50.4uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](NC(=S)NN=Cc2cccc(Br)c2)[C@H](O)[C@@H](O)[C@@H]1O | 420.285 | -0.953 | 126.57 | 4 | 24 | 6 | 7 | 0.209219 |
3mta | 2.23 | 2,011 | 22O | A | 920 | ic50 | = | 50.4 | uM | -4.297569 | MOAD | ic50=50.4uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](NC(=S)N/N=C/c2cccc(Br)c2)[C@H](O)[C@@H](O)[C@@H]1O | 420.285 | -0.953 | 126.57 | 4 | 24 | 6 | 7 | 0.209219 |
3mtb | 1.95 | 2,011 | 23V | A | 920 | ic50 | = | 23.2 | uM | -4.634512 | MOAD | ic50=23.2uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](NC(=S)N/N=C/c2cccc(Cl)c2)[C@H](O)[C@@H](O)[C@@H]1O | 375.834 | -1.0621 | 126.57 | 4 | 24 | 6 | 7 | 0.223237 |
3mtb | 1.95 | 2,011 | 23V | A | 998 | ic50 | = | 23.2 | uM | -4.634512 | MOAD | ic50=23.2uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](NC(=S)NN=Cc2cccc(Cl)c2)[C@H](O)[C@@H](O)[C@@H]1O | 375.834 | -1.0621 | 126.57 | 4 | 24 | 6 | 7 | 0.223237 |
3mtd | 2.096 | 2,011 | 25E | A | 843 | ic50 | = | 340.5 | uM | -3.467883 | MOAD | ic50=340.5uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](NC(=S)N/N=C\c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O | 357.388 | -2.0099 | 146.8 | 4 | 24 | 7 | 8 | 0.18444 |
3mtd | 2.096 | 2,011 | 25E | A | 844 | ic50 | = | 340.5 | uM | -3.467883 | MOAD | ic50=340.5uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O | 357.388 | -2.0099 | 146.8 | 4 | 24 | 7 | 8 | 0.18444 |
3mtf | 2.15 | 2,010 | A3F | A | 1 | ic50 | = | 35 | nM | -7.455932 | BindingDB | IC50=35nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cc(-c3cccc(O)c3)cnc2N)cc(OC)c1OC | 352.39 | 3.7292 | 86.83 | 5 | 26 | 2 | 6 | 0.727493 |
3mtf | 2.15 | 2,010 | A3F | B | 501 | ic50 | = | 35 | nM | -7.455932 | BindingDB | IC50=35nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cc(-c3cccc(O)c3)cnc2N)cc(OC)c1OC | 352.39 | 3.7292 | 86.83 | 5 | 26 | 2 | 6 | 0.727493 |
3mtw | 1.7 | 2,010 | M3R | A | 430 | ki | = | 92 | nM | -7.036212 | MOAD | Ki=92.0nM | Q9A4Z9 | L-Arginine carboxypeptidase Cc2672 | C[P@](=O)([O-])N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] | 251.203 | -4.6787 | 155.93 | 7 | 16 | 4 | 4 | 0.153181 |
3muz | 1.9 | 2,011 | IPT | 3 | 2002 | ki | = | 76,000 | nM | -4.119186 | BindingDB | Ki=7.6e+4nM | P00722,P00722 | Beta-galactosidase,Beta-galactosidase | CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 238.305 | -1.0721 | 90.15 | 3 | 15 | 4 | 6 | 0.500348 |
3muz | 1.9 | 2,011 | IPT | 4 | 2001 | ki | = | 76,000 | nM | -4.119186 | BindingDB | Ki=7.6e+4nM | P00722,P00722 | Beta-galactosidase,Beta-galactosidase | CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 238.305 | -1.0721 | 90.15 | 3 | 15 | 4 | 6 | 0.500348 |
3muz | 1.9 | 2,011 | IPT | 4 | 2002 | ki | = | 76,000 | nM | -4.119186 | BindingDB | Ki=7.6e+4nM | P00722 | Beta-galactosidase | CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 238.305 | -1.0721 | 90.15 | 3 | 15 | 4 | 6 | 0.500348 |
3muz | 1.9 | 2,011 | IPT | 3 | 2001 | ki | = | 76,000 | nM | -4.119186 | BindingDB | Ki=7.6e+4nM | P00722,P00722 | Beta-galactosidase,Beta-galactosidase | CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 238.305 | -1.0721 | 90.15 | 3 | 15 | 4 | 6 | 0.500348 |
3muz | 1.9 | 2,011 | IPT | 2 | 2001 | ki | = | 76,000 | nM | -4.119186 | BindingDB | Ki=7.6e+4nM | P00722,P00722 | Beta-galactosidase,Beta-galactosidase | CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 238.305 | -1.0721 | 90.15 | 3 | 15 | 4 | 6 | 0.500348 |
3muz | 1.9 | 2,011 | IPT | 1 | 2001 | ki | = | 76,000 | nM | -4.119186 | BindingDB | Ki=7.6e+4nM | P00722,P00722 | Beta-galactosidase,Beta-galactosidase | CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 238.305 | -1.0721 | 90.15 | 3 | 15 | 4 | 6 | 0.500348 |
3muz | 1.9 | 2,011 | IPT | 1 | 2002 | ki | = | 76,000 | nM | -4.119186 | BindingDB | Ki=7.6e+4nM | P00722 | Beta-galactosidase | CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 238.305 | -1.0721 | 90.15 | 3 | 15 | 4 | 6 | 0.500348 |
3muz | 1.9 | 2,011 | IPT | 2 | 2002 | ki | = | 76,000 | nM | -4.119186 | BindingDB | Ki=7.6e+4nM | P00722,P00722 | Beta-galactosidase,Beta-galactosidase | CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 238.305 | -1.0721 | 90.15 | 3 | 15 | 4 | 6 | 0.500348 |
3mv5 | 2.47 | 2,010 | XFE | A | 999 | ic50 | = | 180 | nM | -6.744727 | MOAD | ic50=180.0nM | P31749,P49841 | v-akt murine thymoma viral oncogene homolog 1 (AKT1),GSK3-beta peptide | Cc1c[nH]c2ncnc(N3CC[C@@H]([NH3+])C3)c12 | 218.284 | 0.08692 | 72.45 | 1 | 16 | 2 | 3 | 0.712056 |
3mvh | 2.01 | 2,010 | WFE | A | 999 | ic50 | = | 0.5 | nM | -9.30103 | MOAD | ic50=0.5nM | P31749 | v-akt murine thymoma viral oncogene homolog 1 (AKT1) | CCc1c[nH]c2ncnc(N3CC[C@]([NH3+])(CNC(=O)c4ccc(F)cc4F)C3)c12 | 401.441 | 1.4193 | 101.55 | 5 | 29 | 3 | 4 | 0.601806 |
3mvj | 2.49 | 2,010 | XFE | A | 351 | ic50 | = | 3,200 | nM | -5.49485 | MOAD | ic50=3200.0nM | P17612,P61925 | cAMP-dependent protein kinase catalytic subunit alpha,cAMP-dependent protein kinase inhibitor alpha | Cc1c[nH]c2ncnc(N3CC[C@@H]([NH3+])C3)c12 | 218.284 | 0.08692 | 72.45 | 1 | 16 | 2 | 3 | 0.712056 |
3mvj | 2.49 | 2,010 | XFE | E | 351 | ic50 | = | 3,200 | nM | -5.49485 | MOAD | ic50=3200.0nM | P17612,P61925 | cAMP-dependent protein kinase catalytic subunit alpha,cAMP-dependent protein kinase inhibitor alpha | Cc1c[nH]c2ncnc(N3CC[C@@H]([NH3+])C3)c12 | 218.284 | 0.08692 | 72.45 | 1 | 16 | 2 | 3 | 0.712056 |
3mvl | 2.8 | 2,010 | 38P | A | 361 | ic50 | = | 13 | nM | -7.886057 | BindingDB | IC50=13nM | Q16539 | Mitogen-activated protein kinase 14 | CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C | 406.49 | 3.12174 | 100.42 | 7 | 30 | 3 | 6 | 0.559723 |
3mvl | 2.8 | 2,010 | 38P | B | 361 | ic50 | = | 13 | nM | -7.886057 | BindingDB | IC50=13nM | Q16539 | Mitogen-activated protein kinase 14 | CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C | 406.49 | 3.12174 | 100.42 | 7 | 30 | 3 | 6 | 0.559723 |
3mvm | 2.0 | 2,010 | 39P | B | 361 | ic50 | = | 3.9 | nM | -8.408935 | MOAD | ic50=3.9nM | Q16539 | Mitogen-activated protein kinase 14 | CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)Nc4ccon4)ccc3C)c2c1C | 433.472 | 3.46984 | 126.45 | 7 | 32 | 3 | 8 | 0.407238 |
3mvm | 2.0 | 2,010 | 39P | A | 361 | ic50 | = | 3.9 | nM | -8.408935 | MOAD | ic50=3.9nM | Q16539 | Mitogen-activated protein kinase 14 | CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)Nc4ccon4)ccc3C)c2c1C | 433.472 | 3.46984 | 126.45 | 7 | 32 | 3 | 8 | 0.407238 |
3mw1 | 2.8 | 2,011 | MIH | A | 1 | ic50 | = | 0.82 | nM | -9.086186 | BindingDB | IC50=0.820000nM | Q16539 | Mitogen-activated protein kinase 14 | [O-][n+]1ccc2c(-c3ccc(F)cc3F)cc(C3CC[NH2+]CC3)nc2c1-c1c(Cl)cccc1Cl | 487.357 | 5.228 | 56.44 | 3 | 33 | 1 | 2 | 0.318078 |
3mw7 | 2.32 | 2,011 | 5FU | A | 292 | ki | = | 98,000 | nM | -4.008774 | BindingDB | Ki=98000nM | P11172,P11172 | Uridine 5'-monophosphate synthase,Uridine 5'-monophosphate synthase | O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1F | 340.156 | -3.8598 | 176.97 | 4 | 22 | 3 | 10 | 0.462688 |
3mw7 | 2.32 | 2,011 | 5FU | B | 292 | ki | = | 98,000 | nM | -4.008774 | BindingDB | Ki=98000nM | P11172,P11172 | Uridine 5'-monophosphate synthase,Uridine 5'-monophosphate synthase | O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1F | 340.156 | -3.8598 | 176.97 | 4 | 22 | 3 | 10 | 0.462688 |
3mwe | 2.2 | 2,010 | TLA | A | 427 | ki | = | 29 | mM | -1.537602 | MOAD | Ki=29.0mM | P53396,P53396 | ATP-citrate synthase,ATP-citrate synthase | O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-] | 148.07 | -4.792 | 120.72 | 3 | 10 | 2 | 6 | 0.413933 |
3mwl | 1.6 | 2,011 | 8OX | B | 209 | kd | = | 579 | uM | -3.237321 | MOAD | Kd=579.0uM | Q72GF3 | Heat resistant RNA dependent ATPase | Nc1ncnc2c1[nH]c(=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 283.244 | -2.6867 | 159.51 | 2 | 20 | 5 | 9 | 0.398137 |
3mxd | 1.95 | 2,010 | K53 | A | 200 | ki | = | 1.47 | nM | -8.832683 | MOAD | Ki=1.47nM | P03369,P03369 | HIV-1 protease,HIV-1 protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2O)C(=O)O1)S(=O)(=O)c1ccc2c(c1)OCO2 | 625.7 | 2.8814 | 154.94 | 12 | 44 | 3 | 9 | 0.275624 |
3mxe | 1.85 | 2,010 | K54 | A | 200 | ki | = | 0.097 | nM | -10.013228 | MOAD | Ki=0.097nM | P03369,P03369 | HIV-1 protease,HIV-1 protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2C(F)(F)F)C(=O)O1)S(=O)(=O)c1ccc2ncsc2c1 | 690.766 | 5.0756 | 129.14 | 12 | 47 | 2 | 8 | 0.212386 |
3my0 | 2.65 | 2,010 | LDN | O | 600 | ic50 | = | 2 | nM | -8.69897 | BindingDB | IC50=2.0nM | P37023,P37023 | Serine/threonine-protein kinase receptor R3,Serine/threonine-protein kinase receptor R3 | c1ccc2c(-c3cnn4cc(-c5ccc(N6CC[NH2+]CC6)cc5)cnc34)ccnc2c1 | 407.501 | 2.9949 | 62.93 | 3 | 31 | 1 | 5 | 0.499475 |
3my0 | 2.65 | 2,010 | LDN | P | 600 | ic50 | = | 2 | nM | -8.69897 | BindingDB | IC50=2.0nM | P37023 | Serine/threonine-protein kinase receptor R3 | c1ccc2c(-c3cnn4cc(-c5ccc(N6CC[NH2+]CC6)cc5)cnc34)ccnc2c1 | 407.501 | 2.9949 | 62.93 | 3 | 31 | 1 | 5 | 0.499475 |
3my0 | 2.65 | 2,010 | LDN | Q | 600 | ic50 | = | 2 | nM | -8.69897 | BindingDB | IC50=2.0nM | P37023,P37023 | Serine/threonine-protein kinase receptor R3,Serine/threonine-protein kinase receptor R3 | c1ccc2c(-c3cnn4cc(-c5ccc(N6CC[NH2+]CC6)cc5)cnc34)ccnc2c1 | 407.501 | 2.9949 | 62.93 | 3 | 31 | 1 | 5 | 0.499475 |
3my0 | 2.65 | 2,010 | LDN | R | 600 | ic50 | = | 2 | nM | -8.69897 | BindingDB | IC50=2.0nM | P37023 | Serine/threonine-protein kinase receptor R3 | c1ccc2c(-c3cnn4cc(-c5ccc(N6CC[NH2+]CC6)cc5)cnc34)ccnc2c1 | 407.501 | 2.9949 | 62.93 | 3 | 31 | 1 | 5 | 0.499475 |
3my0 | 2.65 | 2,010 | LDN | S | 600 | ic50 | = | 2 | nM | -8.69897 | BindingDB | IC50=2.0nM | P37023 | Serine/threonine-protein kinase receptor R3 | c1ccc2c(-c3cnn4cc(-c5ccc(N6CC[NH2+]CC6)cc5)cnc34)ccnc2c1 | 407.501 | 2.9949 | 62.93 | 3 | 31 | 1 | 5 | 0.499475 |
3my0 | 2.65 | 2,010 | LDN | X | 600 | ic50 | = | 2 | nM | -8.69897 | BindingDB | IC50=2.0nM | P37023 | Serine/threonine-protein kinase receptor R3 | c1ccc2c(-c3cnn4cc(-c5ccc(N6CC[NH2+]CC6)cc5)cnc34)ccnc2c1 | 407.501 | 2.9949 | 62.93 | 3 | 31 | 1 | 5 | 0.499475 |
3my0 | 2.65 | 2,010 | LDN | U | 600 | ic50 | = | 2 | nM | -8.69897 | BindingDB | IC50=2.0nM | P37023 | Serine/threonine-protein kinase receptor R3 | c1ccc2c(-c3cnn4cc(-c5ccc(N6CC[NH2+]CC6)cc5)cnc34)ccnc2c1 | 407.501 | 2.9949 | 62.93 | 3 | 31 | 1 | 5 | 0.499475 |
3my0 | 2.65 | 2,010 | LDN | V | 600 | ic50 | = | 2 | nM | -8.69897 | BindingDB | IC50=2.0nM | P37023,P37023 | Serine/threonine-protein kinase receptor R3,Serine/threonine-protein kinase receptor R3 | c1ccc2c(-c3cnn4cc(-c5ccc(N6CC[NH2+]CC6)cc5)cnc34)ccnc2c1 | 407.501 | 2.9949 | 62.93 | 3 | 31 | 1 | 5 | 0.499475 |
3my0 | 2.65 | 2,010 | LDN | W | 600 | ic50 | = | 2 | nM | -8.69897 | BindingDB | IC50=2.0nM | P37023 | Serine/threonine-protein kinase receptor R3 | c1ccc2c(-c3cnn4cc(-c5ccc(N6CC[NH2+]CC6)cc5)cnc34)ccnc2c1 | 407.501 | 2.9949 | 62.93 | 3 | 31 | 1 | 5 | 0.499475 |
3my0 | 2.65 | 2,010 | LDN | N | 600 | ic50 | = | 2 | nM | -8.69897 | BindingDB | IC50=2.0nM | P37023 | Serine/threonine-protein kinase receptor R3 | c1ccc2c(-c3cnn4cc(-c5ccc(N6CC[NH2+]CC6)cc5)cnc34)ccnc2c1 | 407.501 | 2.9949 | 62.93 | 3 | 31 | 1 | 5 | 0.499475 |
3my0 | 2.65 | 2,010 | LDN | T | 600 | ic50 | = | 2 | nM | -8.69897 | BindingDB | IC50=2.0nM | P37023 | Serine/threonine-protein kinase receptor R3 | c1ccc2c(-c3cnn4cc(-c5ccc(N6CC[NH2+]CC6)cc5)cnc34)ccnc2c1 | 407.501 | 2.9949 | 62.93 | 3 | 31 | 1 | 5 | 0.499475 |
3my0 | 2.65 | 2,010 | LDN | M | 600 | ic50 | = | 2 | nM | -8.69897 | BindingDB | IC50=2.0nM | P37023 | Serine/threonine-protein kinase receptor R3 | c1ccc2c(-c3cnn4cc(-c5ccc(N6CC[NH2+]CC6)cc5)cnc34)ccnc2c1 | 407.501 | 2.9949 | 62.93 | 3 | 31 | 1 | 5 | 0.499475 |
3my0 | 2.65 | 2,010 | LDN | A | 600 | ic50 | = | 2 | nM | -8.69897 | BindingDB | IC50=2.0nM | P37023,P37023 | Serine/threonine-protein kinase receptor R3,Serine/threonine-protein kinase receptor R3 | c1ccc2c(-c3cnn4cc(-c5ccc(N6CC[NH2+]CC6)cc5)cnc34)ccnc2c1 | 407.501 | 2.9949 | 62.93 | 3 | 31 | 1 | 5 | 0.499475 |
3my0 | 2.65 | 2,010 | LDN | K | 600 | ic50 | = | 2 | nM | -8.69897 | BindingDB | IC50=2.0nM | P37023,P37023 | Serine/threonine-protein kinase receptor R3,Serine/threonine-protein kinase receptor R3 | c1ccc2c(-c3cnn4cc(-c5ccc(N6CC[NH2+]CC6)cc5)cnc34)ccnc2c1 | 407.501 | 2.9949 | 62.93 | 3 | 31 | 1 | 5 | 0.499475 |
3my0 | 2.65 | 2,010 | LDN | L | 600 | ic50 | = | 2 | nM | -8.69897 | BindingDB | IC50=2.0nM | P37023,P37023 | Serine/threonine-protein kinase receptor R3,Serine/threonine-protein kinase receptor R3 | c1ccc2c(-c3cnn4cc(-c5ccc(N6CC[NH2+]CC6)cc5)cnc34)ccnc2c1 | 407.501 | 2.9949 | 62.93 | 3 | 31 | 1 | 5 | 0.499475 |
3my0 | 2.65 | 2,010 | LDN | C | 600 | ic50 | = | 2 | nM | -8.69897 | BindingDB | IC50=2.0nM | P37023 | Serine/threonine-protein kinase receptor R3 | c1ccc2c(-c3cnn4cc(-c5ccc(N6CC[NH2+]CC6)cc5)cnc34)ccnc2c1 | 407.501 | 2.9949 | 62.93 | 3 | 31 | 1 | 5 | 0.499475 |
3my0 | 2.65 | 2,010 | LDN | D | 600 | ic50 | = | 2 | nM | -8.69897 | BindingDB | IC50=2.0nM | P37023,P37023 | Serine/threonine-protein kinase receptor R3,Serine/threonine-protein kinase receptor R3 | c1ccc2c(-c3cnn4cc(-c5ccc(N6CC[NH2+]CC6)cc5)cnc34)ccnc2c1 | 407.501 | 2.9949 | 62.93 | 3 | 31 | 1 | 5 | 0.499475 |
3my0 | 2.65 | 2,010 | LDN | E | 600 | ic50 | = | 2 | nM | -8.69897 | BindingDB | IC50=2.0nM | P37023 | Serine/threonine-protein kinase receptor R3 | c1ccc2c(-c3cnn4cc(-c5ccc(N6CC[NH2+]CC6)cc5)cnc34)ccnc2c1 | 407.501 | 2.9949 | 62.93 | 3 | 31 | 1 | 5 | 0.499475 |
3my0 | 2.65 | 2,010 | LDN | B | 600 | ic50 | = | 2 | nM | -8.69897 | BindingDB | IC50=2.0nM | P37023 | Serine/threonine-protein kinase receptor R3 | c1ccc2c(-c3cnn4cc(-c5ccc(N6CC[NH2+]CC6)cc5)cnc34)ccnc2c1 | 407.501 | 2.9949 | 62.93 | 3 | 31 | 1 | 5 | 0.499475 |
3my0 | 2.65 | 2,010 | LDN | G | 600 | ic50 | = | 2 | nM | -8.69897 | BindingDB | IC50=2.0nM | P37023 | Serine/threonine-protein kinase receptor R3 | c1ccc2c(-c3cnn4cc(-c5ccc(N6CC[NH2+]CC6)cc5)cnc34)ccnc2c1 | 407.501 | 2.9949 | 62.93 | 3 | 31 | 1 | 5 | 0.499475 |
3my0 | 2.65 | 2,010 | LDN | H | 600 | ic50 | = | 2 | nM | -8.69897 | BindingDB | IC50=2.0nM | P37023 | Serine/threonine-protein kinase receptor R3 | c1ccc2c(-c3cnn4cc(-c5ccc(N6CC[NH2+]CC6)cc5)cnc34)ccnc2c1 | 407.501 | 2.9949 | 62.93 | 3 | 31 | 1 | 5 | 0.499475 |
3my0 | 2.65 | 2,010 | LDN | I | 600 | ic50 | = | 2 | nM | -8.69897 | BindingDB | IC50=2.0nM | P37023 | Serine/threonine-protein kinase receptor R3 | c1ccc2c(-c3cnn4cc(-c5ccc(N6CC[NH2+]CC6)cc5)cnc34)ccnc2c1 | 407.501 | 2.9949 | 62.93 | 3 | 31 | 1 | 5 | 0.499475 |
3my0 | 2.65 | 2,010 | LDN | J | 600 | ic50 | = | 2 | nM | -8.69897 | BindingDB | IC50=2.0nM | P37023 | Serine/threonine-protein kinase receptor R3 | c1ccc2c(-c3cnn4cc(-c5ccc(N6CC[NH2+]CC6)cc5)cnc34)ccnc2c1 | 407.501 | 2.9949 | 62.93 | 3 | 31 | 1 | 5 | 0.499475 |
3my0 | 2.65 | 2,010 | LDN | F | 600 | ic50 | = | 2 | nM | -8.69897 | BindingDB | IC50=2.0nM | P37023,P37023 | Serine/threonine-protein kinase receptor R3,Serine/threonine-protein kinase receptor R3 | c1ccc2c(-c3cnn4cc(-c5ccc(N6CC[NH2+]CC6)cc5)cnc34)ccnc2c1 | 407.501 | 2.9949 | 62.93 | 3 | 31 | 1 | 5 | 0.499475 |
3my5 | 2.1 | 2,010 | RFZ | A | 300 | ic50 | = | 65 | uM | -4.187087 | MOAD | ic50=65.0uM | P24941 | Cell division protein kinase 2 | OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O | 319.144 | 0.9546 | 87.74 | 2 | 20 | 3 | 6 | 0.767177 |
3my5 | 2.1 | 2,010 | RFZ | C | 301 | ic50 | = | 65 | uM | -4.187087 | MOAD | ic50=65.0uM | P24941 | Cell division protein kinase 2 | OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O | 319.144 | 0.9546 | 87.74 | 2 | 20 | 3 | 6 | 0.767177 |
3myh | 2.01 | 2,010 | BIT | X | 800 | ic50 | = | 4,900 | nM | -5.309804 | BindingDB | IC50=4900nM | P08799 | Myosin-2 heavy chain | Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccccc3)C1=N2 | 292.338 | 2.86272 | 52.9 | 1 | 22 | 1 | 4 | 0.87902 |
3myk | 1.84 | 2,010 | BIT | X | 800 | ic50 | = | 4,900 | nM | -5.309804 | BindingDB | IC50=4900nM | P08799 | Myosin-2 heavy chain | Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccccc3)C1=N2 | 292.338 | 2.86272 | 52.9 | 1 | 22 | 1 | 4 | 0.87902 |
3myq | 1.35 | 2,011 | E27 | A | 266 | kd | = | 0.03 | uM | -7.522879 | MOAD | Kd=0.03uM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1cc(C(=O)CSc2nc3cnc4ccccc4c3[nH]2)ccc1Cl | 432.914 | 3.3869 | 118.8 | 5 | 28 | 2 | 6 | 0.368251 |
3mzc | 1.498 | 2,011 | S6I | A | 263 | ki | = | 226 | nM | -6.645892 | MOAD | Ki=226.0nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(NC(=O)NC2CCCC2)cc1 | 283.353 | 1.3981 | 101.29 | 3 | 19 | 3 | 3 | 0.781015 |
3n0h | 1.92 | 2,011 | TOP | A | 187 | ki | = | 617 | nM | -6.209715 | MOAD | Ki=617.0nM | P00374 | Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 290.323 | 1.2576 | 105.51 | 5 | 21 | 2 | 7 | 0.853356 |
3n0h | 1.92 | 2,011 | TOP | A | 191 | ki | = | 617 | nM | -6.209715 | MOAD | Ki=617.0nM | P00374 | Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 290.323 | 1.2576 | 105.51 | 5 | 21 | 2 | 7 | 0.853356 |
3n0m | 2.4 | 2,010 | ACO | B | 266 | kd | = | 6.1 | uM | -5.21467 | MOAD | Kd=6.1uM | A0A3P1UCA6,A0A3P1UCA6 | Aminoglycoside N3-acetyltransferase,Aminoglycoside N3-acetyltransferase | CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-] | 805.546 | -3.8434 | 374.95 | 19 | 51 | 5 | 23 | 0.067002 |
3n0m | 2.4 | 2,010 | ACO | A | 266 | kd | = | 6.1 | uM | -5.21467 | MOAD | Kd=6.1uM | A0A3P1UCA6,A0A3P1UCA6 | Aminoglycoside N3-acetyltransferase,Aminoglycoside N3-acetyltransferase | CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-] | 805.546 | -3.8434 | 374.95 | 19 | 51 | 5 | 23 | 0.067002 |
3n0n | 1.5 | 2,011 | P9B | A | 263 | ki | = | 50 | nM | -7.30103 | MOAD | Ki=50.0nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1 | 381.282 | 2.6735 | 101.29 | 3 | 25 | 3 | 3 | 0.432836 |
3n0s | 2.15 | 2,010 | ACO | C | 266 | kd | = | 3.72 | uM | -5.429457 | MOAD | Kd=3.72uM | A0A3P1UCA6,A0A3P1UCA6 | Aminoglycoside N3-acetyltransferase,Aminoglycoside N3-acetyltransferase | CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-] | 805.546 | -3.8434 | 374.95 | 19 | 51 | 5 | 23 | 0.067002 |
3n0s | 2.15 | 2,010 | ACO | B | 266 | kd | = | 3.72 | uM | -5.429457 | MOAD | Kd=3.72uM | A0A3P1UCA6,A0A3P1UCA6,A0A3P1UCA6,A0A3P1UCA6 | Aminoglycoside N3-acetyltransferase,Aminoglycoside N3-acetyltransferase,Aminoglycoside N3-acetyltransferase,Aminoglycoside N3-acetyltransferase | CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-] | 805.546 | -3.8434 | 374.95 | 19 | 51 | 5 | 23 | 0.067002 |
3n0s | 2.15 | 2,010 | ACO | D | 266 | kd | = | 3.72 | uM | -5.429457 | MOAD | Kd=3.72uM | A0A3P1UCA6,A0A3P1UCA6 | Aminoglycoside N3-acetyltransferase,Aminoglycoside N3-acetyltransferase | CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-] | 805.546 | -3.8434 | 374.95 | 19 | 51 | 5 | 23 | 0.067002 |
3n0s | 2.15 | 2,010 | ACO | A | 266 | kd | = | 3.72 | uM | -5.429457 | MOAD | Kd=3.72uM | A0A3P1UCA6,A0A3P1UCA6,A0A3P1UCA6 | Aminoglycoside N3-acetyltransferase,Aminoglycoside N3-acetyltransferase,Aminoglycoside N3-acetyltransferase | CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-] | 805.546 | -3.8434 | 374.95 | 19 | 51 | 5 | 23 | 0.067002 |
3n0t | 2.45 | 2,010 | OPY | A | 1001 | ic50 | = | 130 | nM | -6.886057 | BindingDB | IC50=130nM | Q9UHL4 | Dipeptidyl peptidase 2 | [NH3+]CC[C@H]([NH3+])C(=O)N1CCCCC1 | 187.287 | -1.7586 | 75.59 | 3 | 13 | 2 | 1 | 0.539492 |
3n0t | 2.45 | 2,010 | OPY | B | 1001 | ic50 | = | 130 | nM | -6.886057 | BindingDB | IC50=130nM | Q9UHL4 | Dipeptidyl peptidase 2 | [NH3+]CC[C@H]([NH3+])C(=O)N1CCCCC1 | 187.287 | -1.7586 | 75.59 | 3 | 13 | 2 | 1 | 0.539492 |
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