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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1dvj | 1.5 | 2,000 | UP6 | B | 5002 | ki | = | 0.51 | mM | -3.29243 | MOAD | Ki=0.51mM | O26232,O26232 | OROTIDINE 5'-PHOSPHATE DECARBOXYLASE,OROTIDINE 5'-PHOSPHATE DECARBOXYLASE | O=c1cnn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 323.154 | -4.6039 | 189.86 | 4 | 21 | 3 | 11 | 0.454191 |
1dvj | 1.5 | 2,000 | UP6 | C | 5003 | ki | = | 0.51 | mM | -3.29243 | MOAD | Ki=0.51mM | O26232 | OROTIDINE 5'-PHOSPHATE DECARBOXYLASE | O=c1cnn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 323.154 | -4.6039 | 189.86 | 4 | 21 | 3 | 11 | 0.454191 |
1dvj | 1.5 | 2,000 | UP6 | D | 5004 | ki | = | 0.51 | mM | -3.29243 | MOAD | Ki=0.51mM | O26232 | OROTIDINE 5'-PHOSPHATE DECARBOXYLASE | O=c1cnn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 323.154 | -4.6039 | 189.86 | 4 | 21 | 3 | 11 | 0.454191 |
1dvj | 1.5 | 2,000 | UP6 | A | 5001 | ki | = | 0.51 | mM | -3.29243 | MOAD | Ki=0.51mM | O26232 | OROTIDINE 5'-PHOSPHATE DECARBOXYLASE | O=c1cnn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 323.154 | -4.6039 | 189.86 | 4 | 21 | 3 | 11 | 0.454191 |
1dvs | 2.0 | 2,001 | STL | A | 125 | kd | = | 470 | nM | -6.327902 | BindingDB | Kd=470nM | P02766,P02766 | TRANSTHYRETIN,TRANSTHYRETIN | Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 | 228.247 | 2.9738 | 60.69 | 2 | 17 | 3 | 3 | 0.692341 |
1dvx | 2.0 | 2,001 | DIF | B | 125 | kd | = | 1,000 | nM | -6 | BindingDB | Kd=1000nM,IC50=140000nM | P02766,P02766 | TRANSTHYRETIN,TRANSTHYRETIN | O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl | 295.145 | 3.0294 | 52.16 | 4 | 19 | 1 | 3 | 0.942916 |
1dvz | 1.9 | 2,001 | OFL | A | 125 | kd | = | 78 | nM | -7.107905 | MOAD | Kd=78.0nM | P02766,P02766 | TRANSTHYRETIN,TRANSTHYRETIN | O=C([O-])c1ccccc1Nc1ccccc1C(F)(F)F | 280.225 | 2.8125 | 52.16 | 3 | 20 | 1 | 3 | 0.940176 |
1dwd | 3.0 | 1,994 | MID | H | 1 | ki | = | 6 | nM | -8.221849 | BindingDB | Ki=6nM,IC50=690nM,EC50=750nM | P00734,P00734 | ALPHA-THROMBIN (LARGE SUBUNIT),ALPHA-THROMBIN (SMALL SUBUNIT) | NC(=[NH2+])c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1 | 522.651 | 0.3225 | 147.19 | 9 | 37 | 4 | 4 | 0.23611 |
1dx6 | 2.3 | 2,000 | GNT | A | 602 | ic50 | = | 652 | nM | -6.185752 | MOAD | ic50=652.0nM | P04058 | ACETYLCHOLINESTERASE | COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N@@H+](C)C2 | 288.367 | 0.4332 | 43.13 | 1 | 21 | 2 | 3 | 0.736803 |
1dy4 | 1.9 | 2,000 | SNP | A | 437 | ki | = | 44 | uM | -4.356547 | MOAD | Ki=44.0uM | P62694 | EXOGLUCANASE 1 | CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12 | 260.357 | 1.5513 | 46.07 | 6 | 19 | 2 | 2 | 0.827568 |
1dyr | 1.86 | 1,995 | TOP | A | 407 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | P16184 | DIHYDROFOLATE REDUCTASE | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 290.323 | 1.2576 | 105.51 | 5 | 21 | 2 | 7 | 0.853356 |
1dzk | 1.48 | 2,000 | PRZ | A | 700 | kd | = | 0.8 | uM | -6.09691 | MOAD | Kd=0.8uM | P81245 | ODORANT-BINDING PROTEIN | COc1nccnc1CC(C)C | 166.224 | 1.6837 | 35.01 | 3 | 12 | 0 | 3 | 0.684918 |
1dzm | 1.93 | 2,000 | BZM | A | 600 | ic50 | = | 3.9 | uM | -5.408935 | MOAD | ic50=3.9uM | P81245 | ODORANT-BINDING PROTEIN | O=C(OCc1ccccc1)c1ccccc1 | 212.248 | 3.0436 | 26.3 | 3 | 16 | 0 | 2 | 0.730798 |
1dzm | 1.93 | 2,000 | BZM | B | 600 | ic50 | = | 3.9 | uM | -5.408935 | MOAD | ic50=3.9uM | P81245,P81245 | ODORANT-BINDING PROTEIN,ODORANT-BINDING PROTEIN | O=C(OCc1ccccc1)c1ccccc1 | 212.248 | 3.0436 | 26.3 | 3 | 16 | 0 | 2 | 0.730798 |
1dzp | 1.83 | 2,000 | BZQ | B | 600 | ic50 | = | 3.6 | uM | -5.443697 | MOAD | ic50=3.6uM | P81245,P81245 | ODORANT-BINDING PROTEIN,ODORANT-BINDING PROTEIN | O=C(c1ccccc1)c1ccccc1 | 182.222 | 2.9176 | 17.07 | 2 | 14 | 0 | 1 | 0.652473 |
1dzp | 1.83 | 2,000 | BZQ | A | 600 | ic50 | = | 3.6 | uM | -5.443697 | MOAD | ic50=3.6uM | P81245 | ODORANT-BINDING PROTEIN | O=C(c1ccccc1)c1ccccc1 | 182.222 | 2.9176 | 17.07 | 2 | 14 | 0 | 1 | 0.652473 |
1e00 | 1.83 | 2,000 | DHM | A | 600 | ic50 | = | 0.8 | uM | -6.09691 | MOAD | ic50=0.8uM | P81245 | ODORANT-BINDING PROTEIN | C=C[C@H](C)CCCC(C)(C)O | 156.269 | 2.7497 | 20.23 | 5 | 11 | 1 | 1 | 0.606745 |
1e00 | 1.83 | 2,000 | DHM | B | 600 | ic50 | = | 0.8 | uM | -6.09691 | MOAD | ic50=0.8uM | P81245,P81245 | ODORANT-BINDING PROTEIN,ODORANT-BINDING PROTEIN | C=C[C@H](C)CCCC(C)(C)O | 156.269 | 2.7497 | 20.23 | 5 | 11 | 1 | 1 | 0.606745 |
1e02 | 2.15 | 2,000 | UNA | A | 600 | ic50 | = | 0.7 | uM | -6.154902 | MOAD | ic50=0.7uM | P81245 | ODORANT-BINDING PROTEIN | CCCCCCCCCCC=O | 170.296 | 3.7161 | 17.07 | 9 | 12 | 0 | 1 | 0.380559 |
1e02 | 2.15 | 2,000 | UNA | B | 600 | ic50 | = | 0.7 | uM | -6.154902 | MOAD | ic50=0.7uM | P81245,P81245 | ODORANT-BINDING PROTEIN,ODORANT-BINDING PROTEIN | CCCCCCCCCCC=O | 170.296 | 3.7161 | 17.07 | 9 | 12 | 0 | 1 | 0.380559 |
1e06 | 2.12 | 2,000 | IPB | B | 600 | ic50 | = | 2.5 | uM | -5.60206 | MOAD | ic50=2.5uM | P81245,P81245 | ODORANT-BINDING PROTEIN,ODORANT-BINDING PROTEIN | Cc1ccc(C(C)C)c(O)c1 | 150.221 | 2.82402 | 20.23 | 1 | 11 | 1 | 1 | 0.652274 |
1e06 | 2.12 | 2,000 | IPB | A | 600 | ic50 | = | 2.5 | uM | -5.60206 | MOAD | ic50=2.5uM | P81245 | ODORANT-BINDING PROTEIN | Cc1ccc(C(C)C)c(O)c1 | 150.221 | 2.82402 | 20.23 | 1 | 11 | 1 | 1 | 0.652274 |
1e1v | 1.95 | 2,001 | CMG | A | 401 | ki | = | 12 | uM | -4.920819 | MOAD | Ki=12.0uM | P24941 | CYCLIN-DEPENDENT PROTEIN KINASE 2 | Nc1nc(OCC2CCCCC2)c2nc[nH]c2n1 | 247.302 | 1.8942 | 89.71 | 3 | 18 | 2 | 5 | 0.864055 |
1e1x | 1.85 | 2,001 | NW1 | A | 401 | ki | = | 1.3 | uM | -5.886057 | MOAD | Ki=1.3uM | P24941 | CYCLIN-DEPENDENT PROTEIN KINASE 2 | Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1 | 251.29 | 1.998 | 116.48 | 4 | 18 | 2 | 7 | 0.790191 |
1e1y | 2.23 | 2,000 | CPB | A | 940 | ic50 | = | 2.5 | uM | -5.60206 | MOAD | ic50=2.5uM | P00489 | GLYCOGEN PHOSPHORYLASE, MUSCLE FORM | C[N@H+]1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1 | 402.854 | 1.8875 | 95.34 | 2 | 28 | 4 | 5 | 0.524786 |
1e2k | 1.7 | 2,000 | TMC | A | 500 | ki | = | 11.4 | uM | -4.943095 | MOAD | Ki=11.4uM | P0DTH5 | THYMIDINE KINASE | Cc1cn([C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)c(=O)[nH]c1=O | 252.27 | -0.85068 | 95.32 | 2 | 18 | 3 | 5 | 0.638578 |
1e2k | 1.7 | 2,000 | TMC | B | 500 | ki | = | 11.4 | uM | -4.943095 | MOAD | Ki=11.4uM | P0DTH5 | THYMIDINE KINASE | Cc1cn([C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)c(=O)[nH]c1=O | 252.27 | -0.85068 | 95.32 | 2 | 18 | 3 | 5 | 0.638578 |
1e2l | 2.4 | 2,000 | TMC | B | 500 | ki | = | 51.5 | uM | -4.288193 | MOAD | Ki=51.5uM | P0DTH5 | THYMIDINE KINASE | Cc1cn([C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)c(=O)[nH]c1=O | 252.27 | -0.85068 | 95.32 | 2 | 18 | 3 | 5 | 0.638578 |
1e2l | 2.4 | 2,000 | TMC | A | 500 | ki | = | 51.5 | uM | -4.288193 | MOAD | Ki=51.5uM | P0DTH5 | THYMIDINE KINASE | Cc1cn([C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)c(=O)[nH]c1=O | 252.27 | -0.85068 | 95.32 | 2 | 18 | 3 | 5 | 0.638578 |
1e2n | 2.2 | 2,001 | RCA | A | 500 | ki | = | 30.9 | uM | -4.510042 | MOAD | Ki=30.9uM | P0DTH5 | THYMIDINE KINASE | Cc1c(C[C@@]2(C)C(=O)NC(=O)N[C@H]2CO)[nH]c(=O)[nH]c1=O | 296.283 | -1.87928 | 144.15 | 3 | 21 | 5 | 5 | 0.443205 |
1e2n | 2.2 | 2,001 | RCA | B | 500 | ki | = | 30.9 | uM | -4.510042 | MOAD | Ki=30.9uM | P0DTH5 | THYMIDINE KINASE | Cc1c(C[C@@]2(C)C(=O)NC(=O)N[C@H]2CO)[nH]c(=O)[nH]c1=O | 296.283 | -1.87928 | 144.15 | 3 | 21 | 5 | 5 | 0.443205 |
1e2p | 2.5 | 2,001 | CCV | A | 500 | ki | = | 27 | uM | -4.568636 | MOAD | Ki=27.0uM | P0DTH5 | THYMIDINE KINASE | Cc1c(CC(CO)CO)[nH]c(=O)[nH]c1=O | 214.221 | -1.48508 | 106.18 | 4 | 15 | 4 | 4 | 0.489826 |
1e2p | 2.5 | 2,001 | CCV | B | 500 | ki | = | 27 | uM | -4.568636 | MOAD | Ki=27.0uM | P0DTH5 | THYMIDINE KINASE | Cc1c(CC(CO)CO)[nH]c(=O)[nH]c1=O | 214.221 | -1.48508 | 106.18 | 4 | 15 | 4 | 4 | 0.489826 |
1e3g | 2.4 | 2,001 | R18 | A | 1000 | kd | = | 0.99 | nM | -9.004365 | BindingDB | Kd=0.99nM,IC50=0.302000nM,EC50=0.013000nM,Ki=0.400000nM | P10275 | ANDROGEN RECEPTOR | C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C | 284.399 | 3.7194 | 37.3 | 0 | 21 | 1 | 2 | 0.735848 |
1e3k | 2.8 | 2,001 | R18 | A | 1000 | ki | = | 0.49 | nM | -9.309804 | BindingDB | Ki=0.490000nM | P06401 | PROGESTERONE RECEPTOR | C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C | 284.399 | 3.7194 | 37.3 | 0 | 21 | 1 | 2 | 0.735848 |
1e3k | 2.8 | 2,001 | R18 | B | 1000 | ki | = | 0.49 | nM | -9.309804 | BindingDB | Ki=0.490000nM | P06401 | PROGESTERONE RECEPTOR | C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C | 284.399 | 3.7194 | 37.3 | 0 | 21 | 1 | 2 | 0.735848 |
1e3v | 2.0 | 2,001 | DXC | A | 801 | kd | = | 45.74 | uM | -4.339704 | MOAD | Kd=45.74uM | P07445,P07445 | STEROID DELTA-ISOMERASE,STEROID DELTA-ISOMERASE | C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C | 391.572 | 3.1432 | 80.59 | 4 | 28 | 2 | 4 | 0.77139 |
1e3v | 2.0 | 2,001 | DXC | B | 801 | kd | = | 45.74 | uM | -4.339704 | MOAD | Kd=45.74uM | P07445,P07445 | STEROID DELTA-ISOMERASE,STEROID DELTA-ISOMERASE | C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C | 391.572 | 3.1432 | 80.59 | 4 | 28 | 2 | 4 | 0.77139 |
1e4h | 1.8 | 2,000 | PBR | A | 998 | kd | = | 3.9 | nM | -8.408935 | MOAD | Kd=3.9nM | P02766,P02766 | TRANSTHYRETIN,TRANSTHYRETIN | Oc1c(Br)c(Br)c(Br)c(Br)c1Br | 488.593 | 5.2047 | 20.23 | 0 | 12 | 1 | 1 | 0.393024 |
1e4h | 1.8 | 2,000 | PBR | B | 999 | kd | = | 3.9 | nM | -8.408935 | MOAD | Kd=3.9nM | P02766,P02766 | TRANSTHYRETIN,TRANSTHYRETIN | Oc1c(Br)c(Br)c(Br)c(Br)c1Br | 488.593 | 5.2047 | 20.23 | 0 | 12 | 1 | 1 | 0.393024 |
1e4x | 1.9 | 2,001 | VAL-ASP | Q | 1-7 | kd | = | 25 | nM | -7.60206 | MOAD | Kd=25.0nM | P01837 | TAB2 | CC(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C | 815.862 | -7.2162 | 374.5 | 24 | 58 | 10 | 13 | 0.047155 |
1e4x | 1.9 | 2,001 | VAL-ASP | P | 1-7 | kd | = | 25 | nM | -7.60206 | MOAD | Kd=25.0nM | P01837 | TAB2 | CC(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C | 815.862 | -7.2162 | 374.5 | 24 | 58 | 10 | 13 | 0.047155 |
1e5a | 1.8 | 2,000 | TBP | A | 999 | kd | = | 23 | nM | -7.638272 | MOAD | Kd=23.0nM | P02766,P02766 | TRANSTHYRETIN,TRANSTHYRETIN | Oc1c(Br)cc(Br)cc1Br | 330.801 | 3.6797 | 20.23 | 0 | 10 | 1 | 1 | 0.769106 |
1e5a | 1.8 | 2,000 | TBP | B | 999 | kd | = | 23 | nM | -7.638272 | MOAD | Kd=23.0nM | P02766,P02766 | TRANSTHYRETIN,TRANSTHYRETIN | Oc1c(Br)cc(Br)cc1Br | 330.801 | 3.6797 | 20.23 | 0 | 10 | 1 | 1 | 0.769106 |
1e66 | 2.1 | 2,001 | HUX | A | 803 | ki | = | 0.13 | nM | -9.886057 | MOAD | Ki=0.13nM | P04058 | ACETYLCHOLINESTERASE | CCC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@H](C1)C2 | 298.817 | 4.8565 | 38.91 | 1 | 21 | 1 | 2 | 0.763869 |
1e6q | 1.35 | 2,001 | NTZ | M | 999 | ki | = | 0.7 | mM | -3.154902 | MOAD | Ki=0.7mM | P29736 | MYROSINASE MA1 | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nnnn21 | 202.17 | -3.0247 | 124.52 | 1 | 14 | 4 | 8 | 0.381582 |
1e6s | 1.35 | 2,000 | GOX | M | 921 | ki | = | 0.6 | mM | -3.221849 | MOAD | Ki=0.6mM | P29736 | MYROSINASE MA1 | OC[C@H]1NC(=NO)[C@H](O)[C@@H](O)[C@@H]1O | 192.171 | -3.1791 | 125.54 | 1 | 13 | 6 | 6 | 0.192058 |
1e72 | 1.6 | 2,001 | GOX | M | 999 | ki | = | 0.6 | mM | -3.221849 | MOAD | Ki=0.6mM | P29736 | MYROSINASE MA1 | OC[C@H]1NC(=NO)[C@H](O)[C@@H](O)[C@@H]1O | 192.171 | -3.1791 | 125.54 | 1 | 13 | 6 | 6 | 0.192058 |
1e7b | 2.38 | 2,001 | HLT | A | 4001 | ic50 | = | 2,900,000 | nM | -2.537602 | BindingDB | IC50=2900000nM | P02768 | SERUM ALBUMIN | FC(F)(F)[C@H](Cl)Br | 197.381 | 2.5085 | 0 | 0 | 7 | 0 | 0 | 0.523506 |
1e7b | 2.38 | 2,001 | HLT | B | 4001 | ic50 | = | 2,900,000 | nM | -2.537602 | BindingDB | IC50=2900000nM | P02768 | SERUM ALBUMIN | FC(F)(F)[C@H](Cl)Br | 197.381 | 2.5085 | 0 | 0 | 7 | 0 | 0 | 0.523506 |
1e7c | 2.4 | 2,001 | HLT | A | 4001 | ic50 | = | 2,900,000 | nM | -2.537602 | BindingDB | IC50=2900000nM | P02768 | SERUM ALBUMIN | FC(F)(F)[C@H](Cl)Br | 197.381 | 2.5085 | 0 | 0 | 7 | 0 | 0 | 0.523506 |
1e7w | 1.75 | 2,001 | MTX | A | 301 | ki | = | 180 | nM | -6.744727 | BindingDB | Ki=180nM | Q01782,Q01782 | PTERIDINE REDUCTASE,PTERIDINE REDUCTASE | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 452.431 | -2.401 | 216.2 | 9 | 33 | 3 | 12 | 0.30942 |
1e7w | 1.75 | 2,001 | MTX | B | 301 | ki | = | 180 | nM | -6.744727 | BindingDB | Ki=180nM | Q01782,Q01782 | PTERIDINE REDUCTASE,PTERIDINE REDUCTASE | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 452.431 | -2.401 | 216.2 | 9 | 33 | 3 | 12 | 0.30942 |
1e8g | 2.1 | 2,000 | FAD | A | 600 | kd | = | 1.8 | uM | -5.744727 | MOAD | Kd=1.8uM | P56216 | VANILLYL-ALCOHOL OXIDASE | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | 783.541 | -3.68796 | 368.59 | 13 | 53 | 7 | 23 | 0.044623 |
1e8g | 2.1 | 2,000 | FAD | B | 600 | kd | = | 1.8 | uM | -5.744727 | MOAD | Kd=1.8uM | P56216 | VANILLYL-ALCOHOL OXIDASE | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | 783.541 | -3.68796 | 368.59 | 13 | 53 | 7 | 23 | 0.044623 |
1e96 | 2.4 | 2,000 | GTP | A | 200 | kd | = | 2.7 | uM | -5.568636 | MOAD | Kd=2.7uM | P63000,P19878 | RAS-RELATED C3 BOTULINUM TOXIN SUBSTRATE 1,NEUTROPHIL CYTOSOL FACTOR 2 (NCF-2) TPR DOMAIN, RESIDUES 1-203 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 519.149 | -4.8637 | 310.42 | 8 | 32 | 4 | 18 | 0.237484 |
1e9h | 2.5 | 2,001 | INR | A | 1298 | ic50 | = | 35 | nM | -7.455932 | MOAD | ic50=35.0nM | P24941 | CELL DIVISION PROTEIN KINASE 2 | O=C1Nc2ccc(S(=O)(=O)[O-])cc2C1=C1Nc2ccccc2C1=O | 341.324 | 1.5623 | 115.4 | 1 | 24 | 2 | 6 | 0.600661 |
1e9h | 2.5 | 2,001 | INR | C | 1298 | ic50 | = | 35 | nM | -7.455932 | MOAD | ic50=35.0nM | P24941 | CELL DIVISION PROTEIN KINASE 2 | O=C1Nc2ccc(S(=O)(=O)[O-])cc2C1=C1Nc2ccccc2C1=O | 341.324 | 1.5623 | 115.4 | 1 | 24 | 2 | 6 | 0.600661 |
1eb2 | 2.0 | 2,002 | BPO | A | 1248 | ki | = | 16 | nM | -7.79588 | MOAD | Ki=16.0nM | P00760 | TRYPSIN | NC(=[NH2+])c1cccc(C(=O)N[C@@H](C(=O)N2CCC(C(=O)c3ccccc3)CC2)c2ccccc2)c1 | 469.565 | 1.7436 | 118.09 | 7 | 35 | 3 | 3 | 0.2775 |
1ebg | 2.1 | 1,995 | PAH | A | 440 | ki | = | 15 | pM | -10.823909 | MOAD | Ki=15.0pM | P00924 | ENOLASE | O=C(CP(=O)([O-])[O-])NO | 153.03 | -2.5945 | 112.52 | 2 | 9 | 2 | 5 | 0.256425 |
1ebg | 2.1 | 1,995 | PAH | B | 440 | ki | = | 15 | pM | -10.823909 | MOAD | Ki=15.0pM | P00924 | ENOLASE | O=C(CP(=O)([O-])[O-])NO | 153.03 | -2.5945 | 112.52 | 2 | 9 | 2 | 5 | 0.256425 |
1ebw | 1.81 | 2,002 | BEI | A | 501 | ki | = | 0.9 | nM | -9.045757 | MOAD | Ki=0.9nM | P03366,P03366 | HIV-1 PROTEASE,HIV-1 PROTEASE | CC[C@H](C)[C@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H](C(=O)NC)[C@@H](C)CC)C(=O)NC | 642.794 | 1.4328 | 175.32 | 19 | 46 | 6 | 8 | 0.133453 |
1eby | 2.294 | 2,002 | BEB | B | 501 | ki | = | 0.2 | nM | -9.69897 | MOAD | Ki=0.2nM | P03366,P03366 | HIV-1 PROTEASE,HIV-1 PROTEASE | O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 652.744 | 2.428 | 157.58 | 13 | 48 | 6 | 8 | 0.12865 |
1ebz | 2.01 | 2,002 | BEC | B | 501 | ki | = | 0.4 | nM | -9.39794 | MOAD | Ki=0.4nM | P03366,P03366 | HIV-1 PROTEASE,HIV-1 PROTEASE | CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)C | 633.742 | 1.5403 | 166.45 | 15 | 46 | 6 | 8 | 0.14668 |
1ec0 | 1.79 | 2,002 | BED | A | 501 | ki | = | 3.2 | nM | -8.49485 | MOAD | Ki=3.2nM | P03366,P03366 | HIV-1 PROTEASE,HIV-1 PROTEASE | O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OCc1ccccc1F)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1F)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 688.724 | 2.7062 | 157.58 | 13 | 50 | 6 | 8 | 0.125293 |
1ec1 | 2.1 | 2,002 | BEE | A | 501 | ki | = | 1.2 | nM | -8.920819 | MOAD | Ki=1.2nM | P03366,P03366 | HIV-1 PROTEASE,HIV-1 PROTEASE | CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(-c2ccsc2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(-c2ccsc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C | 778.994 | 4.1096 | 175.32 | 19 | 54 | 6 | 10 | 0.082522 |
1ec2 | 2.0 | 2,002 | BEJ | B | 501 | ki | = | 0.1 | nM | -10 | MOAD | Ki=0.1nM | P03366,P03366 | HIV-1 PROTEASE,HIV-1 PROTEASE | CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(-c2cccnc2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(-c2cccnc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C | 768.912 | 2.7766 | 201.1 | 19 | 56 | 6 | 10 | 0.082452 |
1ec3 | 1.8 | 2,002 | MS3 | A | 501 | ki | = | 0.92 | nM | -9.036212 | MOAD | Ki=0.92nM | P03366,P03366 | HIV-1 PROTEASE,HIV-1 PROTEASE | CC(C)[C@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccn1)C(C)C)C(=O)NCc1ccccn1 | 768.912 | 2.5834 | 201.1 | 21 | 56 | 6 | 10 | 0.073238 |
1ecm | 2.2 | 1,995 | TSA | A | 500 | kd | = | 2.8 | uM | -5.552842 | MOAD | Kd=2.8uM | P0A9J8,P0A9J8 | ENDO-OXABICYCLIC TRANSITION STATE ANALOGUE,ENDO-OXABICYCLIC TRANSITION STATE ANALOGUE | O=C([O-])[C@@H]1C[C@]2(C(=O)[O-])C=C[C@@H](O)[C@@H](C2)O1 | 226.184 | -3.0491 | 109.72 | 2 | 16 | 1 | 6 | 0.500798 |
1ecm | 2.2 | 1,995 | TSA | B | 501 | kd | = | 2.8 | uM | -5.552842 | MOAD | Kd=2.8uM | P0A9J8,P0A9J8 | ENDO-OXABICYCLIC TRANSITION STATE ANALOGUE,ENDO-OXABICYCLIC TRANSITION STATE ANALOGUE | O=C([O-])[C@@H]1C[C@]2(C(=O)[O-])C=C[C@@H](O)[C@@H](C2)O1 | 226.184 | -3.0491 | 109.72 | 2 | 16 | 1 | 6 | 0.500798 |
1ecq | 2.0 | 2,000 | DXG | A | 499 | ki | = | 1 | mM | -3 | MOAD | Ki=1.0mM | P0AES2 | GLUCARATE DEHYDRATASE | O=C([O-])[C@@H](O)C[C@H](O)[C@@H](O)C(=O)[O-] | 192.123 | -5.041 | 140.95 | 5 | 13 | 3 | 7 | 0.395413 |
1ecq | 2.0 | 2,000 | DXG | B | 500 | ki | = | 1 | mM | -3 | MOAD | Ki=1.0mM | P0AES2 | GLUCARATE DEHYDRATASE | O=C([O-])[C@@H](O)C[C@H](O)[C@@H](O)C(=O)[O-] | 192.123 | -5.041 | 140.95 | 5 | 13 | 3 | 7 | 0.395413 |
1ecq | 2.0 | 2,000 | DXG | C | 501 | ki | = | 1 | mM | -3 | MOAD | Ki=1.0mM | P0AES2 | GLUCARATE DEHYDRATASE | O=C([O-])[C@@H](O)C[C@H](O)[C@@H](O)C(=O)[O-] | 192.123 | -5.041 | 140.95 | 5 | 13 | 3 | 7 | 0.395413 |
1ecq | 2.0 | 2,000 | DXG | D | 502 | ki | = | 1 | mM | -3 | MOAD | Ki=1.0mM | P0AES2 | GLUCARATE DEHYDRATASE | O=C([O-])[C@@H](O)C[C@H](O)[C@@H](O)C(=O)[O-] | 192.123 | -5.041 | 140.95 | 5 | 13 | 3 | 7 | 0.395413 |
1ecv | 1.95 | 2,000 | 878 | A | 301 | ki | = | 14 | uM | -4.853872 | MOAD | Ki=14.0uM | P18031 | PROTEIN-TYROSINE PHOSPHATASE 1B | O=C([O-])C(=O)Nc1ccc(I)cc1C(=O)[O-] | 333.037 | -1.6569 | 109.36 | 2 | 16 | 1 | 5 | 0.514817 |
1ed4 | 1.86 | 2,000 | IPU | B | 1840 | ki | = | 0.022 | uM | -7.657577 | MOAD | Ki=0.022uM | P29473,P29473 | NITRIC OXIDE SYNTHASE,NITRIC OXIDE SYNTHASE | CC(C)SC(N)=[NH2+] | 119.213 | -0.7982 | 51.61 | 1 | 7 | 2 | 1 | 0.350625 |
1ed4 | 1.86 | 2,000 | IPU | A | 1830 | ki | = | 0.022 | uM | -7.657577 | MOAD | Ki=0.022uM | P29473 | NITRIC OXIDE SYNTHASE | CC(C)SC(N)=[NH2+] | 119.213 | -0.7982 | 51.61 | 1 | 7 | 2 | 1 | 0.350625 |
1ed4 | 1.86 | 2,000 | IPU | A | 2840 | ki | = | 0.022 | uM | -7.657577 | MOAD | Ki=0.022uM | P29473,P29473 | NITRIC OXIDE SYNTHASE,NITRIC OXIDE SYNTHASE | CC(C)SC(N)=[NH2+] | 119.213 | -0.7982 | 51.61 | 1 | 7 | 2 | 1 | 0.350625 |
1ed4 | 1.86 | 2,000 | IPU | B | 2830 | ki | = | 0.022 | uM | -7.657577 | MOAD | Ki=0.022uM | P29473 | NITRIC OXIDE SYNTHASE | CC(C)SC(N)=[NH2+] | 119.213 | -0.7982 | 51.61 | 1 | 7 | 2 | 1 | 0.350625 |
1ed5 | 1.8 | 2,001 | NRG | A | 1705 | ki | = | 750 | nM | -6.124939 | BindingDB | IC50=1200nM,Ki=750nM | P29473 | NITRIC OXIDE SYNTHASE | [NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])N[N+](=O)[O-] | 220.209 | -5.387 | 160.56 | 6 | 15 | 4 | 4 | 0.114766 |
1ed5 | 1.8 | 2,001 | NRG | B | 2705 | ki | = | 750 | nM | -6.124939 | BindingDB | IC50=1200nM,Ki=750nM | P29473 | NITRIC OXIDE SYNTHASE | [NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])N[N+](=O)[O-] | 220.209 | -5.387 | 160.56 | 6 | 15 | 4 | 4 | 0.114766 |
1eed | 2.0 | 1,994 | 0EO | P | 327 | ki | = | 16.2 | uM | -4.790485 | MOAD | Ki=16.2uM | P11838 | ENDOTHIAPEPSIN | CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)[O-] | 632.819 | 2.7505 | 177.12 | 17 | 45 | 5 | 8 | 0.17409 |
1eei | 2.0 | 2,000 | GAA | G | 507 | ic50 | = | 0.7 | mM | -3.154902 | MOAD | ic50=0.7mM | Q57193,Q57193,Q57193 | PROTEIN (CHOLERA TOXIN B),PROTEIN (CHOLERA TOXIN B),PROTEIN (CHOLERA TOXIN B) | O=[N+]([O-])c1cccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1 | 301.251 | -1.2265 | 142.52 | 4 | 21 | 4 | 8 | 0.399881 |
1eei | 2.0 | 2,000 | GAA | D | 504 | ic50 | = | 0.7 | mM | -3.154902 | MOAD | ic50=0.7mM | Q57193,Q57193 | PROTEIN (CHOLERA TOXIN B),PROTEIN (CHOLERA TOXIN B) | O=[N+]([O-])c1cccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1 | 301.251 | -1.2265 | 142.52 | 4 | 21 | 4 | 8 | 0.399881 |
1eei | 2.0 | 2,000 | GAA | E | 505 | ic50 | = | 0.7 | mM | -3.154902 | MOAD | ic50=0.7mM | Q57193,Q57193,Q57193 | PROTEIN (CHOLERA TOXIN B),PROTEIN (CHOLERA TOXIN B),PROTEIN (CHOLERA TOXIN B) | O=[N+]([O-])c1cccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1 | 301.251 | -1.2265 | 142.52 | 4 | 21 | 4 | 8 | 0.399881 |
1eei | 2.0 | 2,000 | GAA | F | 506 | ic50 | = | 0.7 | mM | -3.154902 | MOAD | ic50=0.7mM | Q57193,Q57193 | PROTEIN (CHOLERA TOXIN B),PROTEIN (CHOLERA TOXIN B) | O=[N+]([O-])c1cccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1 | 301.251 | -1.2265 | 142.52 | 4 | 21 | 4 | 8 | 0.399881 |
1eei | 2.0 | 2,000 | GAA | H | 508 | ic50 | = | 0.7 | mM | -3.154902 | MOAD | ic50=0.7mM | Q57193,Q57193 | PROTEIN (CHOLERA TOXIN B),PROTEIN (CHOLERA TOXIN B) | O=[N+]([O-])c1cccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1 | 301.251 | -1.2265 | 142.52 | 4 | 21 | 4 | 8 | 0.399881 |
1ef3 | 2.8 | 2,001 | FID | B | 350 | kd | = | 16 | nM | -7.79588 | BindingDB | IC50=35nM,Kd=16nM | P15121 | ALDOSE REDUCTASE | NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1 | 279.227 | -0.5032 | 110.52 | 1 | 20 | 3 | 4 | 0.601496 |
1ef3 | 2.8 | 2,001 | FID | A | 340 | kd | = | 16 | nM | -7.79588 | BindingDB | IC50=35nM,Kd=16nM | P15121 | ALDOSE REDUCTASE | NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1 | 279.227 | -0.5032 | 110.52 | 1 | 20 | 3 | 4 | 0.601496 |
1efi | 1.6 | 2,000 | GAT | D | 104 | ic50 | = | 12 | mM | -1.920819 | MOAD | ic50=12.0mM | P32890,P32890 | PROTEIN (HEAT-LABILE ENTEROTOXIN B CHAIN),PROTEIN (HEAT-LABILE ENTEROTOXIN B CHAIN) | Nc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 | 271.269 | -1.5525 | 125.4 | 3 | 19 | 5 | 7 | 0.421199 |
1efi | 1.6 | 2,000 | GAT | E | 105 | ic50 | = | 12 | mM | -1.920819 | MOAD | ic50=12.0mM | P32890,P32890 | PROTEIN (HEAT-LABILE ENTEROTOXIN B CHAIN),PROTEIN (HEAT-LABILE ENTEROTOXIN B CHAIN) | Nc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 | 271.269 | -1.5525 | 125.4 | 3 | 19 | 5 | 7 | 0.421199 |
1efi | 1.6 | 2,000 | GAT | F | 106 | ic50 | = | 12 | mM | -1.920819 | MOAD | ic50=12.0mM | P32890,P32890 | PROTEIN (HEAT-LABILE ENTEROTOXIN B CHAIN),PROTEIN (HEAT-LABILE ENTEROTOXIN B CHAIN) | Nc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 | 271.269 | -1.5525 | 125.4 | 3 | 19 | 5 | 7 | 0.421199 |
1efi | 1.6 | 2,000 | GAT | G | 107 | ic50 | = | 12 | mM | -1.920819 | MOAD | ic50=12.0mM | P32890,P32890 | PROTEIN (HEAT-LABILE ENTEROTOXIN B CHAIN),PROTEIN (HEAT-LABILE ENTEROTOXIN B CHAIN) | Nc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 | 271.269 | -1.5525 | 125.4 | 3 | 19 | 5 | 7 | 0.421199 |
1efi | 1.6 | 2,000 | GAT | H | 108 | ic50 | = | 12 | mM | -1.920819 | MOAD | ic50=12.0mM | P32890,P32890 | PROTEIN (HEAT-LABILE ENTEROTOXIN B CHAIN),PROTEIN (HEAT-LABILE ENTEROTOXIN B CHAIN) | Nc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 | 271.269 | -1.5525 | 125.4 | 3 | 19 | 5 | 7 | 0.421199 |
1efy | 2.2 | 2,001 | BZC | A | 201 | ki | = | 6 | nM | -8.221849 | MOAD | Ki=6.0nM | P26446 | POLY (ADP-RIBOSE) POLYMERASE | COc1cccc(-c2nc3c(C(N)=O)cccc3[nH]2)c1 | 267.288 | 2.3374 | 81 | 3 | 20 | 2 | 3 | 0.763824 |
1egh | 2.0 | 2,000 | PGA | E | 241 | ki | = | 2 | uM | -5.69897 | MOAD | Ki=2.0uM | P0A731,P0A731,P0A731 | METHYLGLYOXAL SYNTHASE,METHYLGLYOXAL SYNTHASE,METHYLGLYOXAL SYNTHASE | O=C([O-])COP(=O)([O-])[O-] | 153.006 | -3.4184 | 112.55 | 3 | 9 | 0 | 6 | 0.389879 |
1egh | 2.0 | 2,000 | PGA | F | 251 | ki | = | 2 | uM | -5.69897 | MOAD | Ki=2.0uM | P0A731,P0A731,P0A731 | METHYLGLYOXAL SYNTHASE,METHYLGLYOXAL SYNTHASE,METHYLGLYOXAL SYNTHASE | O=C([O-])COP(=O)([O-])[O-] | 153.006 | -3.4184 | 112.55 | 3 | 9 | 0 | 6 | 0.389879 |
1egh | 2.0 | 2,000 | PGA | D | 231 | ki | = | 2 | uM | -5.69897 | MOAD | Ki=2.0uM | P0A731,P0A731,P0A731 | METHYLGLYOXAL SYNTHASE,METHYLGLYOXAL SYNTHASE,METHYLGLYOXAL SYNTHASE | O=C([O-])COP(=O)([O-])[O-] | 153.006 | -3.4184 | 112.55 | 3 | 9 | 0 | 6 | 0.389879 |
1egh | 2.0 | 2,000 | PGA | B | 211 | ki | = | 2 | uM | -5.69897 | MOAD | Ki=2.0uM | P0A731,P0A731,P0A731 | METHYLGLYOXAL SYNTHASE,METHYLGLYOXAL SYNTHASE,METHYLGLYOXAL SYNTHASE | O=C([O-])COP(=O)([O-])[O-] | 153.006 | -3.4184 | 112.55 | 3 | 9 | 0 | 6 | 0.389879 |
1egh | 2.0 | 2,000 | PGA | A | 201 | ki | = | 2 | uM | -5.69897 | MOAD | Ki=2.0uM | P0A731,P0A731,P0A731 | METHYLGLYOXAL SYNTHASE,METHYLGLYOXAL SYNTHASE,METHYLGLYOXAL SYNTHASE | O=C([O-])COP(=O)([O-])[O-] | 153.006 | -3.4184 | 112.55 | 3 | 9 | 0 | 6 | 0.389879 |
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