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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2x7o | 3.7 | 2,010 | ZOP | E | 600 | ic50 | = | 34 | nM | -7.468521 | BindingDB | EC50=105nM,IC50=34nM | P36897 | TGF-BETA RECEPTOR TYPE I | CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(C[NH+]2CCCCC2)cc1)c1ccccc1 | 495.647 | 4.2798 | 65.88 | 7 | 37 | 3 | 3 | 0.428907 |
2x7s | 1.64 | 2,010 | WZC | A | 1264 | ki | = | 1,660 | nM | -5.779892 | MOAD | Ki=1660.0nM | P00918 | CARBONIC ANHYDRASE 2 | COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@@H]12 | 381.494 | 2.8456 | 98.85 | 3 | 26 | 2 | 5 | 0.838714 |
2x7s | 1.64 | 2,010 | WZC | A | 1263 | ki | = | 1,660 | nM | -5.779892 | MOAD | Ki=1660.0nM | P00918 | CARBONIC ANHYDRASE 2 | COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@@H]12 | 381.494 | 2.8456 | 98.85 | 3 | 26 | 2 | 5 | 0.838714 |
2x7t | 1.89 | 2,010 | WZB | A | 1261 | ki | = | 232 | nM | -6.634512 | MOAD | Ki=232.0nM | P00918 | CARBONIC ANHYDRASE 2 | CCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@@H]12 | 458.602 | 2.2761 | 138.78 | 5 | 30 | 2 | 6 | 0.69384 |
2x7u | 2.12 | 2,010 | WZA | A | 1263 | ki | = | 5,340 | nM | -5.272459 | MOAD | Ki=5340.0nM | P00918 | CARBONIC ANHYDRASE 2 | COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | 381.494 | 2.4945 | 98.85 | 3 | 26 | 2 | 5 | 0.838036 |
2x81 | 2.91 | 2,010 | ZZL | A | 1389 | kd | = | 6.5 | nM | -8.187087 | BindingDB | IC50=34nM,Kd=6.5nM | O14965 | SERINE/THREONINE-PROTEIN KINASE 6 | O=C([O-])c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=[NH+]C3)cc1 | 476.87 | 2.6139 | 91.91 | 4 | 34 | 2 | 5 | 0.472249 |
2x8d | 1.9 | 2,010 | X8D | A | 1282 | ic50 | = | 0.8 | uM | -6.09691 | MOAD | ic50=0.8uM | O14757 | SERINE/THREONINE-PROTEIN KINASE CHK1 | Cc1cc2n[nH]c(=O)n2c2ccccc12 | 199.213 | 1.48422 | 50.16 | 0 | 15 | 1 | 3 | 0.595878 |
2x8e | 2.5 | 2,010 | X8E | A | 1271 | ic50 | = | 0.014 | uM | -7.853872 | MOAD | ic50=0.014uM | O14757 | SERINE/THREONINE-PROTEIN KINASE CHK1 | Cc1cc2n[nH]c(=O)n2c2cc(-c3ccncc3)ccc12 | 276.299 | 2.54622 | 63.05 | 1 | 21 | 1 | 4 | 0.580838 |
2x8i | 1.92 | 2,010 | X8I | A | 1270 | ic50 | = | 0.19 | uM | -6.721246 | MOAD | ic50=0.19uM | O14757 | SERINE/THREONINE-PROTEIN KINASE CHK1 | Cc1cc2n[nH]c(=O)n2c2ccc(-c3cccc(O)c3)cc12 | 291.31 | 2.85682 | 70.39 | 1 | 22 | 2 | 4 | 0.566276 |
2x8z | 1.98 | 2,010 | X8Z | A | 1615 | ki | = | 11 | nM | -7.958607 | MOAD | Ki=11.0nM | Q10714 | ANGIOTENSIN CONVERTING ENZYME | C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)[O-] | 216.282 | -0.7068 | 60.44 | 3 | 14 | 1 | 4 | 0.634173 |
2x91 | 1.98 | 2,010 | LPR | A | 1615 | ki | = | 180 | nM | -6.744727 | MOAD | Ki=180.0nM | Q10714 | ANGIOTENSIN CONVERTING ENZYME | [NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-] | 405.495 | -3.1772 | 144.82 | 12 | 29 | 2 | 5 | 0.352332 |
2x96 | 1.85 | 2,010 | RX3 | A | 1615 | ki | = | 94 | uM | -4.026872 | MOAD | Ki=94.0uM | Q10714 | ANGIOTENSIN CONVERTING ENZYME | O=C(N[C@@H](Cc1ccccc1)[P@@](=O)([O-])[C@@H]1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])OCc1ccccc1 | 615.623 | 3.2474 | 163.48 | 12 | 44 | 3 | 7 | 0.206051 |
2x97 | 1.85 | 2,010 | RX4 | A | 1615 | ki | = | 2,200 | nM | -5.657577 | MOAD | Ki=2200.0nM | Q10714 | ANGIOTENSIN CONVERTING ENZYME | CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)[P@](=O)([O-])C[C@@H](C)C(=O)N[C@@H](C)C(N)=O | 496.457 | -2.4194 | 210.65 | 13 | 34 | 4 | 8 | 0.215319 |
2x9e | 3.1 | 2,010 | SVE | A | 1796 | ic50 | = | 182 | nM | -6.739929 | BindingDB | IC50=182nM | P33981 | DUAL SPECIFICITY PROTEIN KINASE TTK | CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N[C@H]4CC[N@H+](C)CC4)cc3OC(F)(F)F)nc1-2 | 677.752 | 4.4019 | 127.5 | 9 | 49 | 4 | 8 | 0.206957 |
2x9f | 1.75 | 2,010 | X9F | A | 1889 | ic50 | = | 0.061 | uM | -7.21467 | MOAD | ic50=0.061uM | P54760 | EPHRIN TYPE-B RECEPTOR 4 | CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1 | 380.433 | 3.2436 | 112.66 | 5 | 27 | 3 | 7 | 0.487003 |
2x9g | 1.1 | 2,010 | LYA | C | 1270 | ki | ~ | 30 | nM | -7.522879 | MOAD | Ki~30.0nM | O76290,O76290 | PTERIDINE REDUCTASE,PTERIDINE REDUCTASE | Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1 | 425.401 | -2.003 | 196.92 | 9 | 31 | 4 | 8 | 0.301554 |
2x9g | 1.1 | 2,010 | LYA | A | 1270 | ki | ~ | 30 | nM | -7.522879 | MOAD | Ki~30.0nM | O76290,O76290 | PTERIDINE REDUCTASE,PTERIDINE REDUCTASE | Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1 | 425.401 | -2.003 | 196.92 | 9 | 31 | 4 | 8 | 0.301554 |
2x9g | 1.1 | 2,010 | LYA | B | 1270 | ki | ~ | 30 | nM | -7.522879 | MOAD | Ki~30.0nM | O76290,O76290 | PTERIDINE REDUCTASE,PTERIDINE REDUCTASE | Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1 | 425.401 | -2.003 | 196.92 | 9 | 31 | 4 | 8 | 0.301554 |
2x9g | 1.1 | 2,010 | LYA | D | 1270 | ki | ~ | 30 | nM | -7.522879 | MOAD | Ki~30.0nM | O76290,O76290,O76290 | PTERIDINE REDUCTASE,PTERIDINE REDUCTASE,PTERIDINE REDUCTASE | Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1 | 425.401 | -2.003 | 196.92 | 9 | 31 | 4 | 8 | 0.301554 |
2x9n | 1.15 | 2,010 | AX3 | D | 1270 | ki | > | 0.035 | mM | -4.455932 | MOAD | Ki>0.035mM | O76290 | PTERIDINE REDUCTASE | Nc1nc(N)nc(NC2CC2)n1 | 166.188 | -0.3897 | 102.74 | 2 | 12 | 3 | 6 | 0.552558 |
2x9n | 1.15 | 2,010 | AX3 | C | 1270 | ki | > | 0.035 | mM | -4.455932 | MOAD | Ki>0.035mM | O76290 | PTERIDINE REDUCTASE | Nc1nc(N)nc(NC2CC2)n1 | 166.188 | -0.3897 | 102.74 | 2 | 12 | 3 | 6 | 0.552558 |
2x9n | 1.15 | 2,010 | AX3 | A | 1270 | ki | > | 0.035 | mM | -4.455932 | MOAD | Ki>0.035mM | O76290 | PTERIDINE REDUCTASE | Nc1nc(N)nc(NC2CC2)n1 | 166.188 | -0.3897 | 102.74 | 2 | 12 | 3 | 6 | 0.552558 |
2x9n | 1.15 | 2,010 | AX3 | B | 1270 | ki | > | 0.035 | mM | -4.455932 | MOAD | Ki>0.035mM | O76290 | PTERIDINE REDUCTASE | Nc1nc(N)nc(NC2CC2)n1 | 166.188 | -0.3897 | 102.74 | 2 | 12 | 3 | 6 | 0.552558 |
2x9v | 1.3 | 2,010 | TMQ | A | 1270 | ki | ~ | 70 | nM | -7.154902 | MOAD | Ki~70.0nM | O76290,O76290 | PTERIDINE REDUCTASE,PTERIDINE REDUCTASE | COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC | 369.425 | 2.74052 | 117.54 | 6 | 27 | 3 | 8 | 0.606983 |
2x9v | 1.3 | 2,010 | TMQ | B | 1270 | ki | ~ | 70 | nM | -7.154902 | MOAD | Ki~70.0nM | O76290,O76290 | PTERIDINE REDUCTASE,PTERIDINE REDUCTASE | COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC | 369.425 | 2.74052 | 117.54 | 6 | 27 | 3 | 8 | 0.606983 |
2x9v | 1.3 | 2,010 | TMQ | C | 1270 | ki | ~ | 70 | nM | -7.154902 | MOAD | Ki~70.0nM | O76290,O76290 | PTERIDINE REDUCTASE,PTERIDINE REDUCTASE | COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC | 369.425 | 2.74052 | 117.54 | 6 | 27 | 3 | 8 | 0.606983 |
2x9v | 1.3 | 2,010 | TMQ | D | 1270 | ki | ~ | 70 | nM | -7.154902 | MOAD | Ki~70.0nM | O76290,O76290 | PTERIDINE REDUCTASE,PTERIDINE REDUCTASE | COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC | 369.425 | 2.74052 | 117.54 | 6 | 27 | 3 | 8 | 0.606983 |
2xa4 | 2.04 | 2,010 | AZ5 | B | 2132 | ic50 | < | 0.003 | uM | -8.522879 | MOAD | ic50<0.003uM | O60674 | TYROSINE-PROTEIN KINASE JAK2 | Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)[nH]n1 | 348.773 | 3.00732 | 104.3 | 5 | 24 | 3 | 7 | 0.650566 |
2xa4 | 2.04 | 2,010 | AZ5 | A | 2131 | ic50 | < | 0.003 | uM | -8.522879 | MOAD | ic50<0.003uM | O60674 | TYROSINE-PROTEIN KINASE JAK2 | Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)[nH]n1 | 348.773 | 3.00732 | 104.3 | 5 | 24 | 3 | 7 | 0.650566 |
2xab | 1.9 | 2,010 | VHD | B | 1224 | kd | = | 0.54 | nM | -9.267606 | MOAD | Kd=0.54nM | P07900 | HEAT SHOCK PROTEIN HSP 90-ALPHA, | CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1O | 297.354 | 3.3772 | 60.77 | 2 | 22 | 2 | 3 | 0.893041 |
2xab | 1.9 | 2,010 | VHD | A | 1224 | kd | = | 0.54 | nM | -9.267606 | MOAD | Kd=0.54nM | P07900 | HEAT SHOCK PROTEIN HSP 90-ALPHA, | CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1O | 297.354 | 3.3772 | 60.77 | 2 | 22 | 2 | 3 | 0.893041 |
2xae | 2.6 | 2,011 | 2XA | C | 1364 | ki | = | 200 | nM | -6.69897 | BindingDB | Ki=200nM,IC50=53.3nM | P52732 | KINESIN-LIKE PROTEIN KIF11 | [NH3+][C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(Cl)cc1)C(=O)[O-] | 397.927 | 2.7255 | 67.77 | 7 | 27 | 1 | 3 | 0.623104 |
2xae | 2.6 | 2,011 | 2XA | A | 1365 | ki | = | 200 | nM | -6.69897 | BindingDB | Ki=200nM,IC50=53.3nM | P52732 | KINESIN-LIKE PROTEIN KIF11 | [NH3+][C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(Cl)cc1)C(=O)[O-] | 397.927 | 2.7255 | 67.77 | 7 | 27 | 1 | 3 | 0.623104 |
2xae | 2.6 | 2,011 | 2XA | B | 1365 | ki | = | 200 | nM | -6.69897 | BindingDB | Ki=200nM,IC50=53.3nM | P52732 | KINESIN-LIKE PROTEIN KIF11 | [NH3+][C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(Cl)cc1)C(=O)[O-] | 397.927 | 2.7255 | 67.77 | 7 | 27 | 1 | 3 | 0.623104 |
2xb7 | 2.5 | 2,010 | GUI | A | 1501 | ki | = | 0.65 | nM | -9.187087 | MOAD | Ki=0.65nM | Q9UM73 | ALK TYROSINE KINASE RECEPTOR | COc1cc(N2CCC([NH+]3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 | 615.224 | 3.607 | 104.13 | 9 | 42 | 3 | 9 | 0.333459 |
2xb8 | 2.4 | 2,010 | XNW | A | 1144 | ki | = | 26 | nM | -7.585027 | MOAD | Ki=26.0nM | P9WPX7 | 3-DEHYDROQUINATE DEHYDRATASE | COc1ccc(C[C@H]2C(=O)[C@@H](O)[C@H](O)C[C@]2(O)C(=O)[O-])cc1 | 309.294 | -1.9705 | 127.12 | 4 | 22 | 3 | 7 | 0.588438 |
2xba | 1.95 | 2,010 | 571 | A | 1501 | ki | = | 23.68 | nM | -7.625618 | MOAD | Ki=23.68nM | Q9UM73 | ALK TYROSINE KINASE RECEPTOR | CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3C=[N+](C(=O)[C@H](O)c3ccccc3)C4)cc2)CC1 | 459.53 | 1.619 | 104.57 | 5 | 34 | 3 | 6 | 0.501159 |
2xbj | 2.3 | 2,011 | XBJ | A | 1513 | ic50 | = | 0.003 | uM | -8.522879 | MOAD | ic50=0.003uM | O96017 | SERINE/THREONINE-PROTEIN KINASE CHK2 | COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3C[NH2+]C[C@H]3C(C)(C)O)c2cc1OC | 443.499 | 1.9033 | 113.34 | 6 | 32 | 4 | 7 | 0.460239 |
2xbk | 1.95 | 2,010 | XBK | A | 1399 | kd | = | 4 | uM | -5.39794 | MOAD | Kd=4.0uM | Q9EW92 | PIMD PROTEIN | C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C/C=C/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)[O-] | 649.734 | -1.143 | 222.91 | 3 | 46 | 6 | 12 | 0.199714 |
2xbp | 1.2 | 2,010 | ATP | A | 1114 | kd | = | 9.6 | uM | -5.017729 | MOAD | Kd=9.6uM | P0A3F4 | NITROGEN REGULATORY PROTEIN P-II | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
2xbv | 1.66 | 2,010 | XBV | A | 1245 | kd | = | 3.7 | nM | -8.431798 | MOAD | Kd=3.7nM | P00742,P00742 | ACTIVATED FACTOR XA HEAVY CHAIN,FACTOR X LIGHT CHAIN | O=C(Nc1ccc(Cl)cn1)[C@H]1C[N@H+](CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F | 520.919 | 1.9982 | 97.53 | 7 | 36 | 3 | 5 | 0.443797 |
2xbw | 1.72 | 2,010 | 455 | A | 1245 | ki | = | 0.01 | uM | -8 | MOAD | Ki=0.01uM | P00742,P00742 | ACTIVATED FACTOR XA HEAVY CHAIN,FACTOR X LIGHT CHAIN | NS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1 | 533.969 | 1.9587 | 143.6 | 6 | 36 | 3 | 6 | 0.443531 |
2xbx | 1.85 | 2,010 | RR8 | A | 1245 | ki | = | 0.015 | uM | -7.823909 | MOAD | Ki=0.015uM | P00742,P00742 | ACTIVATED FACTOR XA HEAVY CHAIN,FACTOR X LIGHT CHAIN | CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1 | 532.981 | 2.7148 | 117.58 | 6 | 36 | 2 | 6 | 0.505992 |
2xc0 | 2.05 | 2,010 | 8NC | A | 1246 | ki | = | 0.192 | uM | -6.716699 | MOAD | Ki=0.192uM | P00742,P00742 | ACTIVATED FACTOR XA HEAVY CHAIN,FACTOR X LIGHT CHAIN | COc1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)C[C@@H]2C(=O)Nc2ccc(-n3ccccc3=O)cc2F)cc1F | 546.552 | 2.2091 | 126.81 | 7 | 38 | 2 | 7 | 0.468069 |
2xc3 | 1.5 | 2,010 | RT8 | A | 1434 | kd | = | 1.68 | uM | -5.774691 | MOAD | Kd=1.68uM | P9WPP1 | PUTATIVE CYTOCHROME P450 125 | C[C@H]1CC[C@H](C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)CC1 | 404.514 | 4.0552 | 86.88 | 6 | 30 | 3 | 3 | 0.579079 |
2xc4 | 1.67 | 2,010 | IVK | A | 1246 | ki | = | 0.009 | uM | -8.045757 | MOAD | Ki=0.009uM | P00742,P00742 | ACTIVATED FACTOR XA HEAVY CHAIN,FACTOR X LIGHT CHAIN | O=C(Nc1ccc(Cl)cc1)[C@H]1C[N@H+](CC(F)(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F | 537.921 | 2.9004 | 84.64 | 6 | 37 | 3 | 4 | 0.422891 |
2xc5 | 1.7 | 2,010 | OYJ | A | 1245 | ki | = | 0.062 | uM | -7.207608 | MOAD | Ki=0.062uM | P00742,P00742 | ACTIVATED FACTOR XA HEAVY CHAIN,FACTOR X LIGHT CHAIN | CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)c(F)c2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1 | 550.971 | 2.8539 | 117.58 | 6 | 37 | 2 | 6 | 0.489304 |
2xcg | 1.9 | 2,010 | XCG | B | 602 | kd | = | 9 | nM | -8.045757 | MOAD | Kd=9.0nM | P27338 | Amine oxidase [flavin-containing] B | c1ccc2oc(-c3ncc[nH]3)cc2c1 | 184.198 | 2.8229 | 41.82 | 1 | 14 | 1 | 2 | 0.631387 |
2xcg | 1.9 | 2,010 | XCG | A | 602 | kd | = | 9 | nM | -8.045757 | MOAD | Kd=9.0nM | P27338 | Amine oxidase [flavin-containing] B | c1ccc2oc(-c3ncc[nH]3)cc2c1 | 184.198 | 2.8229 | 41.82 | 1 | 14 | 1 | 2 | 0.631387 |
2xch | 2.0 | 2,010 | CKG | A | 1360 | ic50 | = | 374 | nM | -6.427128 | MOAD | ic50=374.0nM | O15530 | 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE 1 | NC(=O)c1nn(CC2CC[NH2+]CC2)c2c1CCc1cnc(N=C3C=CCC=C3)nc1-2 | 404.498 | 1.0996 | 115.66 | 4 | 30 | 2 | 6 | 0.793672 |
2xck | 2.3 | 2,010 | MH4 | A | 1360 | ic50 | = | 713 | nM | -6.14691 | MOAD | ic50=713.0nM | O15530 | 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE 1 | Cc1cc(CNC(=O)c2nn(C)c3c2CCc2cnc(Nc4ccc(N5CC[NH+](C)CC5)cc4)nc2-3)ccn1 | 524.653 | 1.68742 | 105.3 | 6 | 39 | 3 | 8 | 0.352597 |
2xd6 | 2.2 | 2,010 | XD6 | A | 1215 | ic50 | = | 0.65 | uM | -6.187087 | MOAD | ic50=0.65uM | P02829 | ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | O=C/C1=C\CCOC(=O)c2c(O)cc(O)c(Cl)c2CC(=O)CCCC1 | 366.797 | 3.109 | 100.9 | 1 | 25 | 2 | 6 | 0.584661 |
2xd9 | 1.95 | 2,010 | XD9 | A | 200 | ki | = | 0.35 | uM | -6.455932 | MOAD | Ki=0.35uM | Q48255,Q48255 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | C/C=C/c1cc2c(s1)[C@@H](O)[C@H](O)C[C@]2(O)C(=O)[O-] | 269.298 | -0.4833 | 100.82 | 2 | 18 | 3 | 6 | 0.672759 |
2xd9 | 1.95 | 2,010 | XD9 | B | 200 | ki | = | 0.35 | uM | -6.455932 | MOAD | Ki=0.35uM | Q48255,Q48255 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | C/C=C/c1cc2c(s1)[C@@H](O)[C@H](O)C[C@]2(O)C(=O)[O-] | 269.298 | -0.4833 | 100.82 | 2 | 18 | 3 | 6 | 0.672759 |
2xd9 | 1.95 | 2,010 | XD9 | C | 200 | ki | = | 0.35 | uM | -6.455932 | MOAD | Ki=0.35uM | Q48255,Q48255 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | C/C=C/c1cc2c(s1)[C@@H](O)[C@H](O)C[C@]2(O)C(=O)[O-] | 269.298 | -0.4833 | 100.82 | 2 | 18 | 3 | 6 | 0.672759 |
2xda | 1.85 | 2,010 | JPS | A | 1151 | ki | = | 0.6 | uM | -6.221849 | MOAD | Ki=0.6uM | Q48255 | 3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)c2sc(CCC3CC3)cc21 | 297.352 | -0.1738 | 100.82 | 4 | 20 | 3 | 6 | 0.715913 |
2xde | 1.4 | 2,010 | 1B0 | B | 1147 | kd | = | 3.42 | uM | -5.465974 | MOAD | Kd=3.42uM | P12497,P12497 | GAG POLYPROTEIN,GAG POLYPROTEIN | Cc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccccc1 | 425.532 | 4.40932 | 65.2 | 7 | 32 | 2 | 2 | 0.460668 |
2xde | 1.4 | 2,010 | 1B0 | A | 1148 | kd | = | 3.42 | uM | -5.465974 | MOAD | Kd=3.42uM | P12497,P12497 | GAG POLYPROTEIN,GAG POLYPROTEIN | Cc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccccc1 | 425.532 | 4.40932 | 65.2 | 7 | 32 | 2 | 2 | 0.460668 |
2xdk | 1.97 | 2,010 | XDK | A | 1226 | kd | = | 250 | uM | -3.60206 | MOAD | Kd=250.0uM | P07900 | HEAT SHOCK PROTEIN HSP 90-ALPHA | Nc1nccc(-c2cccnc2)n1 | 172.191 | 1.1208 | 64.69 | 1 | 13 | 1 | 4 | 0.69962 |
2xdl | 1.98 | 2,010 | 2DL | A | 1225 | kd | = | 790 | uM | -3.102373 | MOAD | Kd=790.0uM | P07900 | HEAT SHOCK PROTEIN HSP 90-ALPHA | CCN(CC)C(=O)c1ccc(O)c(OC)c1 | 223.272 | 1.8828 | 49.77 | 4 | 16 | 1 | 3 | 0.847498 |
2xdu | 1.74 | 2,010 | LGA | A | 1227 | kd | = | 19,000,000 | nM | -1.721246 | BindingDB | Kd=19000000nM | P07900 | HEAT SHOCK PROTEIN HSP 90-ALPHA | Nc1ncccn1 | 95.105 | 0.0588 | 51.8 | 0 | 7 | 1 | 3 | 0.495313 |
2xdx | 2.42 | 2,010 | WOE | A | 1224 | kd | = | 0.35 | uM | -6.455932 | MOAD | Kd=0.35uM | P07900 | HEAT SHOCK PROTEIN HSP 90-ALPHA | COc1ccccc1-c1cc(Cl)nc(N)n1 | 235.674 | 2.3878 | 61.03 | 2 | 16 | 1 | 4 | 0.812299 |
2xef | 1.59 | 2,010 | AR8 | A | 1770 | ki | = | 0.145 | nM | -9.838632 | MOAD | Ki=0.145nM | Q04609 | GLUTAMATE CARBOXYPEPTIDASE 2 | O=C([O-])CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCOCCOCCOCCOCCOCCOCCOCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nn1)C(=O)[O-])C(=O)[O-] | 915.884 | -2.924 | 364.38 | 41 | 64 | 3 | 23 | 0.03415 |
2xeg | 1.59 | 2,010 | CI9 | A | 1768 | ki | = | 0.02 | nM | -10.69897 | MOAD | Ki=0.02nM | Q04609 | GLUTAMATE CARBOXYPEPTIDASE 2 | O=C([O-])CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCOCCOCCOCCNc2ccc(N(O)O)cc2N(O)O)nn1)C(=O)[O-])C(=O)[O-] | 743.704 | -3.6372 | 328.58 | 29 | 52 | 7 | 21 | 0.031202 |
2xei | 1.69 | 2,010 | ARK | A | 1770 | ki | = | 0.024 | nM | -10.619789 | MOAD | Ki=0.024nM | Q04609 | GLUTAMATE CARBOXYPEPTIDASE 2 | O=C([O-])CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCOCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nn1)C(=O)[O-])C(=O)[O-] | 651.566 | -3.0236 | 309 | 23 | 46 | 3 | 17 | 0.061116 |
2xej | 1.78 | 2,010 | OKD | A | 1768 | ki | = | 1.34 | nM | -8.872895 | MOAD | Ki=1.34nM | Q04609 | GLUTAMATE CARBOXYPEPTIDASE 2 | COCCOCCOCCOCCOCc1cn(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])nn1 | 588.591 | -4.2725 | 238.38 | 26 | 41 | 2 | 15 | 0.097438 |
2xey | 2.7 | 2,010 | YVQ | A | 1270 | ic50 | = | 154,881,662 | nM | -0.81 | BindingDB | IC50=154881662nM | O14757 | SERINE/THREONINE-PROTEIN KINASE CHK1 | c1ccc2c(-c3cnc4cnc(-c5cn[nH]c5)cn34)c[nH]c2c1 | 300.325 | 3.2677 | 74.66 | 2 | 23 | 2 | 4 | 0.525193 |
2xez | 2.25 | 2,010 | XEZ | A | 1271 | ic50 | = | 1.5 | uM | -5.823909 | MOAD | ic50=1.5uM | O14757 | SERINE/THREONINE-PROTEIN KINASE CHK1 | c1cc(-c2cnc3cnc(-c4cn[nH]c4)cn23)n[nH]1 | 251.253 | 1.5095 | 87.55 | 2 | 19 | 2 | 5 | 0.564932 |
2xf0 | 2.4 | 2,010 | 4UB | A | 1271 | ic50 | = | 30 | uM | -4.522879 | MOAD | ic50=30.0uM | O14757 | SERINE/THREONINE-PROTEIN KINASE CHK1 | c1ccc(-c2cnc3cnc(-c4cn[nH]c4)cn23)cc1 | 261.288 | 2.7864 | 58.87 | 2 | 20 | 1 | 4 | 0.603289 |
2xfe | 1.82 | 2,010 | GAL-GAL | B | 1-2 | kd | = | 0.000075 | M | -4.127105 | MOAD | Ka=13400.0M^-1 | D7GNB4 | CARBOHYDRATE BINDING MODULE | 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 |
2xfi | 1.73 | 2,010 | XFI | A | 1448 | ic50 | = | 15 | nM | -7.823909 | MOAD | ic50=15.0nM | P56817 | BETA-SECRETASE 1 | C[C@H]([NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2ccccc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1 | 607.797 | 2.8871 | 132.42 | 13 | 43 | 4 | 5 | 0.237338 |
2xfj | 1.8 | 2,010 | VG5 | A | 500 | ic50 | = | 13 | nM | -7.886057 | MOAD | ic50=13.0nM | P56817 | BETA-SECRETASE 1 | CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+][C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1 | 564.751 | 2.348 | 127.38 | 13 | 41 | 5 | 5 | 0.255314 |
2xfk | 1.8 | 2,010 | AA9 | A | 500 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | P56817 | BETA-SECRETASE 1 | CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+][C@@H](C)C(=O)NC2CCCCC2)cc(N(c2ccccc2)S(C)(=O)=O)c1 | 650.866 | 3.3189 | 144.45 | 15 | 46 | 5 | 6 | 0.170807 |
2xfn | 1.6 | 2,010 | XCG | A | 1501 | ki | = | 8.3 | uM | -5.080922 | MOAD | Ki=8.3uM | P27338 | Amine oxidase [flavin-containing] B | c1ccc2oc(-c3ncc[nH]3)cc2c1 | 184.198 | 2.8229 | 41.82 | 1 | 14 | 1 | 2 | 0.631387 |
2xfn | 1.6 | 2,010 | XCG | B | 1501 | ki | = | 8.3 | uM | -5.080922 | MOAD | Ki=8.3uM | P27338 | Amine oxidase [flavin-containing] B | c1ccc2oc(-c3ncc[nH]3)cc2c1 | 184.198 | 2.8229 | 41.82 | 1 | 14 | 1 | 2 | 0.631387 |
2xfo | 2.1 | 2,010 | XCG | A | 1504 | ki | = | 58 | uM | -4.236572 | MOAD | Ki=58.0uM | P27338 | Amine oxidase [flavin-containing] B | c1ccc2oc(-c3ncc[nH]3)cc2c1 | 184.198 | 2.8229 | 41.82 | 1 | 14 | 1 | 2 | 0.631387 |
2xfo | 2.1 | 2,010 | XCG | B | 1499 | ki | = | 58 | uM | -4.236572 | MOAD | Ki=58.0uM | P27338 | Amine oxidase [flavin-containing] B | c1ccc2oc(-c3ncc[nH]3)cc2c1 | 184.198 | 2.8229 | 41.82 | 1 | 14 | 1 | 2 | 0.631387 |
2xfp | 1.66 | 2,010 | ISN | A | 601 | ki | = | 3,000 | nM | -5.522879 | BindingDB | IC50=18750nM,Ki=3000nM | P27338 | Amine oxidase [flavin-containing] B | O=C1Nc2ccccc2C1=O | 147.133 | 0.8214 | 46.17 | 0 | 11 | 1 | 2 | 0.552029 |
2xfp | 1.66 | 2,010 | ISN | B | 601 | ki | = | 3,000 | nM | -5.522879 | BindingDB | IC50=18750nM,Ki=3000nM | P27338 | Amine oxidase [flavin-containing] B | O=C1Nc2ccccc2C1=O | 147.133 | 0.8214 | 46.17 | 0 | 11 | 1 | 2 | 0.552029 |
2xg5 | 2.0 | 2,010 | EC2 | A | 1219 | ic50 | = | 22 | uM | -4.657577 | MOAD | ic50=22.0uM | P15319,P07111 | CHAPERONE PROTEIN PAPD,PAP FIMBRIAL MINOR PILIN PROTEIN | O=C([O-])[C@@H]1[C@@H](c2ccccc2)Sc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n21 | 452.555 | 4.6077 | 62.13 | 5 | 33 | 0 | 5 | 0.443762 |
2xgs | 2.39 | 2,010 | 44P | A | 1569 | kd | = | 0.53 | mM | -3.275724 | MOAD | Kd=0.53mM | Q8PC69,Q8PC69 | XCOGT,XCOGT | O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 399.165 | -4.403 | 217.1 | 6 | 25 | 3 | 12 | 0.387792 |
2xgs | 2.39 | 2,010 | 44P | B | 1569 | kd | = | 0.53 | mM | -3.275724 | MOAD | Kd=0.53mM | Q8PC69,Q8PC69 | XCOGT,XCOGT | O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 399.165 | -4.403 | 217.1 | 6 | 25 | 3 | 12 | 0.387792 |
2xhd | 1.8 | 2,010 | 7T9 | B | 1266 | ec50 | = | 2,500 | nM | -5.60206 | BindingDB | EC50=2500nM | P42262,P42262 | GLUTAMATE RECEPTOR 2,GLUTAMATE RECEPTOR 2 | CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3ccc(F)nc3)cc2C1 | 334.416 | 2.6827 | 59.06 | 4 | 23 | 1 | 3 | 0.874731 |
2xhr | 2.2 | 2,010 | C0P | A | 1001 | kd | = | 0.0048 | uM | -8.318759 | MOAD | Kd=0.0048uM | P07900 | HEAT SHOCK PROTEIN HSP 90-ALPHA | Nc1nc(Cl)cc(-c2cc(OCC[NH+]3CCOCC3)c(Cl)cc2Cl)n1 | 404.705 | 1.9799 | 74.7 | 5 | 25 | 2 | 5 | 0.7455 |
2xht | 2.27 | 2,010 | C0Y | A | 1224 | kd | = | 1.1 | uM | -5.958607 | MOAD | Kd=1.1uM | P07900 | HEAT SHOCK PROTEIN HSP 90-ALPHA | CC(C)(C)c1cc(C(=O)N2CCOCC2)ccc1O | 263.337 | 2.1621 | 49.77 | 1 | 19 | 1 | 3 | 0.844411 |
2xib | 2.2 | 2,010 | DFU | A | 1472 | kd | = | 55.1 | nM | -7.258848 | MOAD | Kd=55.1nM | Q8A3I4 | ALPHA-L-FUCOSIDASE | C[C@@H]1[NH2+]C[C@@H](O)[C@H](O)[C@@H]1O | 148.182 | -2.9654 | 77.3 | 0 | 10 | 4 | 3 | 0.296198 |
2xib | 2.2 | 2,010 | DFU | B | 1472 | kd | = | 55.1 | nM | -7.258848 | MOAD | Kd=55.1nM | Q8A3I4 | ALPHA-L-FUCOSIDASE | C[C@@H]1[NH2+]C[C@@H](O)[C@H](O)[C@@H]1O | 148.182 | -2.9654 | 77.3 | 0 | 10 | 4 | 3 | 0.296198 |
2xib | 2.2 | 2,010 | DFU | C | 1472 | kd | = | 55.1 | nM | -7.258848 | MOAD | Kd=55.1nM | Q8A3I4 | ALPHA-L-FUCOSIDASE | C[C@@H]1[NH2+]C[C@@H](O)[C@H](O)[C@@H]1O | 148.182 | -2.9654 | 77.3 | 0 | 10 | 4 | 3 | 0.296198 |
2xib | 2.2 | 2,010 | DFU | D | 1472 | kd | = | 55.1 | nM | -7.258848 | MOAD | Kd=55.1nM | Q8A3I4 | ALPHA-L-FUCOSIDASE | C[C@@H]1[NH2+]C[C@@H](O)[C@H](O)[C@@H]1O | 148.182 | -2.9654 | 77.3 | 0 | 10 | 4 | 3 | 0.296198 |
2xii | 1.8 | 2,010 | TA9 | A | 1002 | kd | = | 63.3 | nM | -7.198596 | MOAD | Kd=63.3nM | Q8A3I4 | ALPHA-L-FUCOSIDASE | C[C@@H]1[NH2+][C@H](CNC(=O)c2cccc3c2C(=O)c2ccccc2-3)[C@@H](O)[C@H](O)[C@@H]1O | 383.424 | -0.9554 | 123.47 | 3 | 28 | 5 | 5 | 0.398831 |
2xii | 1.8 | 2,010 | TA9 | B | 1002 | kd | = | 63.3 | nM | -7.198596 | MOAD | Kd=63.3nM | Q8A3I4 | ALPHA-L-FUCOSIDASE | C[C@@H]1[NH2+][C@H](CNC(=O)c2cccc3c2C(=O)c2ccccc2-3)[C@@H](O)[C@H](O)[C@@H]1O | 383.424 | -0.9554 | 123.47 | 3 | 28 | 5 | 5 | 0.398831 |
2xj1 | 2.13 | 2,011 | XJ1 | A | 1307 | kd | = | 28 | nM | -7.552842 | MOAD | Kd=28.0nM | P11309 | PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE PIM-1 | [NH3+][C@H]1CC[C@H](Nc2cncc(-c3cccc(/C=C/C(=O)[O-])c3)n2)CC1 | 338.411 | 0.8717 | 105.58 | 5 | 25 | 2 | 5 | 0.787109 |
2xj2 | 2.2 | 2,011 | 985 | A | 1001 | kd | = | 66 | nM | -7.180456 | MOAD | Kd=66.0nM | P11309 | PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE PIM-1 | C[N@H+]1CCCN(c2cncc(-c3cccc(/C=C/C(=O)[O-])c3)n2)CC1 | 338.411 | -0.3685 | 73.59 | 4 | 25 | 1 | 5 | 0.770401 |
2xj7 | 2.0 | 2,010 | GC2 | B | 1000 | kd | = | 246 | nM | -6.609065 | MOAD | Kd=246.0nM | Q89ZI2 | O-GLCNACASE BT_4395 | CC(=O)N[C@H]1C[N@@H+]2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O | 231.272 | -3.7554 | 94.23 | 1 | 16 | 5 | 4 | 0.320307 |
2xj7 | 2.0 | 2,010 | GC2 | A | 1000 | kd | = | 246 | nM | -6.609065 | MOAD | Kd=246.0nM | Q89ZI2 | O-GLCNACASE BT_4395 | CC(=O)N[C@H]1C[N@@H+]2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O | 231.272 | -3.7554 | 94.23 | 1 | 16 | 5 | 4 | 0.320307 |
2xjg | 2.25 | 2,010 | XJG | A | 1224 | kd | = | 0.015 | uM | -7.823909 | MOAD | Kd=0.015uM | P07900 | HEAT SHOCK PROTEIN HSP 90-ALPHA | COc1cc(O)c(C(=O)N2Cc3ccccc3C2)cc1C(C)C | 311.381 | 3.6802 | 49.77 | 3 | 23 | 1 | 3 | 0.940439 |
2xjj | 1.9 | 2,010 | L81 | A | 1225 | kd | = | 0.31 | uM | -6.508638 | MOAD | Kd=0.31uM | P07900 | HEAT SHOCK PROTEIN HSP 90-ALPHA | CC1(C)CNc2cc(O)c(C(=O)N3Cc4ccccc4C3)cc21 | 308.381 | 3.2513 | 52.57 | 1 | 23 | 2 | 3 | 0.850052 |
2xjj | 1.9 | 2,010 | L81 | B | 1225 | kd | = | 0.31 | uM | -6.508638 | MOAD | Kd=0.31uM | P07900,P07900 | HEAT SHOCK PROTEIN HSP 90-ALPHA,HEAT SHOCK PROTEIN HSP 90-ALPHA | CC1(C)CNc2cc(O)c(C(=O)N3Cc4ccccc4C3)cc21 | 308.381 | 3.2513 | 52.57 | 1 | 23 | 2 | 3 | 0.850052 |
2xjs | 1.3 | 2,010 | MAN-MAN | B | 1-2 | kd | = | 3.5 | mM | -2.455932 | MOAD | Kd=3.5mM | P38894 | FLOCCULATION PROTEIN FLO5 | OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
2xju | 1.7 | 2,010 | MAN-MAN | B | 1-2 | kd | = | 1.6 | mM | -2.79588 | MOAD | Kd=1.6mM | P38894 | FLOCCULATION PROTEIN FLO5 | OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
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