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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2b1z | 1.78 | 2,006 | 17M | B | 202 | ic50 | = | 79 | nM | -7.102373 | MOAD | ic50=79.0nM | P03372 | Estrogen receptor | C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CC[C@@]2(C)O | 282.383 | 4.1263 | 40.46 | 0 | 21 | 2 | 2 | 0.762565 |
2b35 | 2.3 | 2,006 | TCL | E | 309 | ki | = | 0.22 | uM | -6.657577 | MOAD | Ki=0.22uM | P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
2b35 | 2.3 | 2,006 | TCL | F | 311 | ki | = | 0.22 | uM | -6.657577 | MOAD | Ki=0.22uM | P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
2b35 | 2.3 | 2,006 | TCL | D | 306 | ki | = | 0.22 | uM | -6.657577 | MOAD | Ki=0.22uM | P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
2b35 | 2.3 | 2,006 | TCL | B | 302 | ki | = | 0.22 | uM | -6.657577 | MOAD | Ki=0.22uM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
2b35 | 2.3 | 2,006 | TCL | A | 300 | ki | = | 0.22 | uM | -6.657577 | MOAD | Ki=0.22uM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
2b35 | 2.3 | 2,006 | TCL | C | 304 | ki | = | 0.22 | uM | -6.657577 | MOAD | Ki=0.22uM | P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
2b36 | 2.8 | 2,006 | 5PP | A | 290 | ki | = | 11.8 | nM | -7.928118 | BindingDB | IC50=17nM,Ki=11.8nM | P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | CCCCCc1ccc(Oc2ccccc2)c(O)c1 | 256.345 | 4.9172 | 29.46 | 6 | 19 | 1 | 2 | 0.743419 |
2b36 | 2.8 | 2,006 | 5PP | B | 291 | ki | = | 11.8 | nM | -7.928118 | BindingDB | IC50=17nM,Ki=11.8nM | P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | CCCCCc1ccc(Oc2ccccc2)c(O)c1 | 256.345 | 4.9172 | 29.46 | 6 | 19 | 1 | 2 | 0.743419 |
2b36 | 2.8 | 2,006 | 5PP | C | 292 | ki | = | 11.8 | nM | -7.928118 | BindingDB | IC50=17nM,Ki=11.8nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | CCCCCc1ccc(Oc2ccccc2)c(O)c1 | 256.345 | 4.9172 | 29.46 | 6 | 19 | 1 | 2 | 0.743419 |
2b36 | 2.8 | 2,006 | 5PP | D | 293 | ki | = | 11.8 | nM | -7.928118 | BindingDB | IC50=17nM,Ki=11.8nM | P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | CCCCCc1ccc(Oc2ccccc2)c(O)c1 | 256.345 | 4.9172 | 29.46 | 6 | 19 | 1 | 2 | 0.743419 |
2b36 | 2.8 | 2,006 | 5PP | E | 294 | ki | = | 11.8 | nM | -7.928118 | BindingDB | IC50=17nM,Ki=11.8nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | CCCCCc1ccc(Oc2ccccc2)c(O)c1 | 256.345 | 4.9172 | 29.46 | 6 | 19 | 1 | 2 | 0.743419 |
2b36 | 2.8 | 2,006 | 5PP | F | 295 | ki | = | 11.8 | nM | -7.928118 | BindingDB | IC50=17nM,Ki=11.8nM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | CCCCCc1ccc(Oc2ccccc2)c(O)c1 | 256.345 | 4.9172 | 29.46 | 6 | 19 | 1 | 2 | 0.743419 |
2b37 | 2.6 | 2,006 | 8PS | C | 300 | ki | = | 1 | nM | -9 | BindingDB | IC50=5nM,Ki=1nM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | CCCCCCCCc1ccc(Oc2ccccc2)c(O)c1 | 298.426 | 6.0875 | 29.46 | 9 | 22 | 1 | 2 | 0.567717 |
2b37 | 2.6 | 2,006 | 8PS | D | 301 | ki | = | 1 | nM | -9 | BindingDB | IC50=5nM,Ki=1nM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | CCCCCCCCc1ccc(Oc2ccccc2)c(O)c1 | 298.426 | 6.0875 | 29.46 | 9 | 22 | 1 | 2 | 0.567717 |
2b3b | 1.95 | 2,006 | GLC | F | 2610 | kd | = | 0.08 | uM | -7.09691 | MOAD | Kd=0.08uM | Q72KX2 | glucose-binding protein | OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
2b3b | 1.95 | 2,006 | GLC | E | 2609 | kd | = | 0.08 | uM | -7.09691 | MOAD | Kd=0.08uM | Q72KX2 | glucose-binding protein | OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
2b3b | 1.95 | 2,006 | BGC | C | 2607 | kd | = | 0.08 | uM | -7.09691 | MOAD | Kd=0.08uM | Q72KX2 | glucose-binding protein | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
2b3b | 1.95 | 2,006 | GLC | B | 2606 | kd | = | 0.08 | uM | -7.09691 | MOAD | Kd=0.08uM | Q72KX2 | glucose-binding protein | OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
2b3b | 1.95 | 2,006 | GLC | A | 2605 | kd | = | 0.08 | uM | -7.09691 | MOAD | Kd=0.08uM | Q72KX2,Q72KX2 | glucose-binding protein,glucose-binding protein | OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
2b3b | 1.95 | 2,006 | BGC | D | 2608 | kd | = | 0.08 | uM | -7.09691 | MOAD | Kd=0.08uM | Q72KX2 | glucose-binding protein | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
2b3f | 1.56 | 2,006 | GAL | A | 3310 | kd | = | 0.94 | uM | -6.026872 | MOAD | Kd=0.94uM | Q72KX2,Q72KX2 | glucose-binding protein,glucose-binding protein | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
2b3f | 1.56 | 2,006 | GAL | B | 3311 | kd | = | 0.94 | uM | -6.026872 | MOAD | Kd=0.94uM | Q72KX2 | glucose-binding protein | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
2b3f | 1.56 | 2,006 | GAL | C | 3312 | kd | = | 0.94 | uM | -6.026872 | MOAD | Kd=0.94uM | Q72KX2 | glucose-binding protein | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
2b3f | 1.56 | 2,006 | GAL | D | 3313 | kd | = | 0.94 | uM | -6.026872 | MOAD | Kd=0.94uM | Q72KX2 | glucose-binding protein | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
2b3f | 1.56 | 2,006 | GAL | E | 3314 | kd | = | 0.94 | uM | -6.026872 | MOAD | Kd=0.94uM | Q72KX2 | glucose-binding protein | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
2b3f | 1.56 | 2,006 | GAL | F | 3315 | kd | = | 0.94 | uM | -6.026872 | MOAD | Kd=0.94uM | Q72KX2 | glucose-binding protein | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
2b52 | 1.88 | 2,005 | D42 | A | 299 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | P24941 | Cell division protein kinase 2 | Cc1nc(C)c(-c2[nH]nc3c2C(=O)c2c(NC(=O)NN4CC[NH+](C)CC4)cccc2-3)s1 | 438.537 | 1.22824 | 107.45 | 3 | 31 | 4 | 6 | 0.384905 |
2b53 | 2.0 | 2,005 | D23 | A | 299 | ic50 | = | 0.6 | uM | -6.221849 | MOAD | ic50=0.6uM | P24941 | Cell division protein kinase 2 | CC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(-c3cccc(N)c3)cc12 | 360.383 | 5.1082 | 63.83 | 2 | 26 | 2 | 4 | 0.623618 |
2b54 | 1.85 | 2,005 | D05 | A | 300 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM | P24941 | Cell division protein kinase 2 | CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(O)c(O)c3)[nH]c(=O)c12 | 465.724 | 4.6334 | 104.03 | 4 | 30 | 3 | 6 | 0.381121 |
2b55 | 1.85 | 2,005 | D31 | A | 299 | ic50 | = | 96 | nM | -7.017729 | MOAD | ic50=96.0nM | P24941 | Cell division protein kinase 2 | [NH3+]C[C@H]1CC[N@@H+](CC(=O)Nc2cccc3c2C(=O)c2c-3n[nH]c2C2CCCCC2)CC1 | 423.561 | 1.1441 | 106.93 | 5 | 31 | 4 | 3 | 0.494371 |
2b7a | 2.0 | 2,006 | IZA | B | 2002 | ic50 | = | 1 | nM | -9 | MOAD | ic50=1.0nM | O60674 | Tyrosine-protein kinase JAK2 | CC(C)(C)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2[nH]1 | 309.344 | 3.9942 | 61.54 | 0 | 23 | 2 | 2 | 0.482368 |
2b7a | 2.0 | 2,006 | IZA | A | 2001 | ic50 | = | 1 | nM | -9 | MOAD | ic50=1.0nM | O60674 | Tyrosine-protein kinase JAK2 | CC(C)(C)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2[nH]1 | 309.344 | 3.9942 | 61.54 | 0 | 23 | 2 | 2 | 0.482368 |
2b7d | 2.24 | 2,006 | C1B | H | 258 | ki | = | 0.002 | uM | -8.69897 | MOAD | Ki=0.002uM | P08709,P08709 | Coagulation factor VII,Coagulation factor VII | NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(CNC(N)=O)ccc4O)c3O)[nH]c2c1 | 531.505 | -2.0857 | 256.13 | 9 | 39 | 7 | 8 | 0.092136 |
2b8l | 1.7 | 2,005 | 5HA | A | 386 | ic50 | = | 15 | nM | -7.823909 | MOAD | ic50=15.0nM | P56817 | Beta-secretase 1 | C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1 | 579.743 | 2.0012 | 132.42 | 13 | 41 | 4 | 5 | 0.246008 |
2b8v | 1.8 | 2,005 | 3BN | A | 1001 | ic50 | = | 98 | nM | -7.008774 | MOAD | ic50=98.0nM | P56817 | Beta-secretase 1 | CN(c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)cc(C(=O)c2ccccc2)c1)S(C)(=O)=O | 536.674 | 1.7412 | 120.39 | 12 | 38 | 3 | 5 | 0.304745 |
2baj | 2.25 | 2,005 | 1PP | A | 401 | kd | = | 4 | nM | -8.39794 | MOAD | Kd=4.0nM | Q16539 | Mitogen-activated protein kinase 14 | CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccccc2)n1 | 403.313 | 6.1206 | 58.95 | 3 | 27 | 2 | 3 | 0.553513 |
2bak | 2.2 | 2,005 | AQZ | A | 401 | kd | = | 37 | nM | -7.431798 | MOAD | Kd=37.0nM | Q16539 | Mitogen-activated protein kinase 14 | COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(N5CCOCC5)c4)ccc3C)c2cc1OCC[NH+]1CCCC1 | 584.701 | 3.23182 | 115.17 | 10 | 43 | 3 | 9 | 0.258491 |
2bal | 2.1 | 2,005 | PQA | A | 401 | kd | = | 490 | nM | -6.309804 | MOAD | Kd=490.0nM | Q16539 | Mitogen-activated protein kinase 14 | Nc1c(C(=O)c2cccc(OC3CC[NH2+]CC3)c2)cnn1-c1ccc(F)cc1 | 381.431 | 1.9292 | 86.75 | 5 | 28 | 2 | 5 | 0.661435 |
2baq | 2.8 | 2,005 | PQB | A | 401 | ic50 | = | 400 | nM | -6.39794 | BindingDB | IC50=400nM | Q16539 | Mitogen-activated protein kinase 14 | Nc1c(C(=O)c2cccc(OC[C@@H](O)CO)c2)cnn1-c1ccc(F)cc1 | 371.368 | 1.5566 | 110.6 | 7 | 27 | 3 | 7 | 0.543753 |
2bb7 | 1.7 | 2,006 | QMS | A | 305 | ic50 | = | 2.14 | uM | -5.669586 | MOAD | ic50=2.14uM | P0AE18 | Methionine aminopeptidase | CS(=O)(=O)Nc1cccc2cccnc12 | 222.269 | 1.6063 | 59.06 | 2 | 15 | 1 | 3 | 0.839298 |
2bb9 | 1.35 | 2,005 | AKC | A | 401 | ic50 | = | 0.44 | nM | -9.356547 | MOAD | ic50=0.44nM | P03367,P03367 | Protease,Protease | CCOCCOC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)NC=C([C@H]2c3ccccc3[C@H]3NC(=O)O[C@H]32)C1=O | 625.722 | 4.096 | 135.22 | 13 | 46 | 4 | 8 | 0.208778 |
2bbb | 1.7 | 2,005 | HH1 | A | 301 | ic50 | = | 2.4 | nM | -8.619789 | MOAD | ic50=2.4nM | P03366,P03366 | Protease,Protease | NC(=O)C[C@H]1C[C@@H](C2=CN[C@@](Cc3ccccc3)(C[C@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CCOC3)C2=O)c2ccccc21 | 623.75 | 4.048 | 139.98 | 12 | 46 | 4 | 7 | 0.238753 |
2bbf | 1.7 | 2,007 | 344 | A | 900 | ki | = | 7.9 | uM | -5.102373 | MOAD | Ki=7.9uM | P28720 | tRNA guanine transglycosylase | Nc1nc2cc3[nH]cnc3cc2c(=O)[nH]1 | 201.189 | 0.3816 | 100.45 | 0 | 15 | 3 | 4 | 0.489101 |
2bdf | 2.1 | 2,006 | 24A | A | 600 | ic50 | = | 0.067 | uM | -7.173925 | MOAD | ic50=0.067uM | P12931 | Proto-oncogene tyrosine-protein kinase Src | CCn1cnc2c(Nc3ccc([P@](=O)([O-])CP(=O)([O-])[O-])cc3)nc([C@H]3CC[C@H]([NH3+])CC3)nc21 | 492.413 | -0.0072 | 186.59 | 7 | 33 | 2 | 10 | 0.427821 |
2bdf | 2.1 | 2,006 | 24A | B | 700 | ic50 | = | 0.067 | uM | -7.173925 | MOAD | ic50=0.067uM | P12931 | Proto-oncogene tyrosine-protein kinase Src | CCn1cnc2c(Nc3ccc([P@](=O)([O-])CP(=O)([O-])[O-])cc3)nc([C@H]3CC[C@H]([NH3+])CC3)nc21 | 492.413 | -0.0072 | 186.59 | 7 | 33 | 2 | 10 | 0.427821 |
2bdj | 2.5 | 2,006 | HET | A | 800 | ic50 | = | 0.00045 | uM | -9.346787 | MOAD | ic50=0.00045uM | P12931 | Proto-oncogene tyrosine-protein kinase Src | CP(C)(=O)c1ccc(Nc2nc(C3CCCC3)nc3c2ncn3CCc2cccc(O)c2)cc1 | 475.533 | 5.4238 | 92.93 | 7 | 34 | 2 | 7 | 0.34668 |
2bdy | 1.61 | 2,006 | UNB | A | 401 | ic50 | = | 0.017 | uM | -7.769551 | MOAD | ic50=0.017uM | P00734 | Thrombin | Cc1ccc(NS(=O)(=O)c2cccc3ccccc23)c(O)c1CC(=O)NCc1ccc(C(N)=[NH2+])cc1 | 503.604 | 1.97792 | 147.11 | 8 | 36 | 5 | 4 | 0.141709 |
2be2 | 2.43 | 2,005 | R22 | A | 4002 | ic50 | = | 0.002 | uM | -8.69897 | MOAD | ic50=0.002uM | P03366,P03366 | REVERSE TRANSCRIPTASE P66 SUBUNIT,REVERSE TRANSCRIPTASE P51 SUBUNIT | Cc1cc(C)cc(Oc2c(CSCc3ccco3)c(C)[nH]c(=O)c2I)c1 | 481.355 | 5.72346 | 55.23 | 6 | 26 | 1 | 4 | 0.457727 |
2bes | 2.1 | 2,004 | RES | E | 200 | ki | = | 0.057 | mM | -4.244125 | MOAD | Ki=0.057mM | P9WKD7,P9WKD7,P9WKD7 | CARBOHYDRATE-PHOSPHATE ISOMERASE,CARBOHYDRATE-PHOSPHATE ISOMERASE,CARBOHYDRATE-PHOSPHATE ISOMERASE | O=C(NO)[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 229.081 | -3.9411 | 162.21 | 5 | 14 | 4 | 8 | 0.210672 |
2bes | 2.1 | 2,004 | RES | A | 200 | ki | = | 0.057 | mM | -4.244125 | MOAD | Ki=0.057mM | P9WKD7,P9WKD7,P9WKD7 | CARBOHYDRATE-PHOSPHATE ISOMERASE,CARBOHYDRATE-PHOSPHATE ISOMERASE,CARBOHYDRATE-PHOSPHATE ISOMERASE | O=C(NO)[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 229.081 | -3.9411 | 162.21 | 5 | 14 | 4 | 8 | 0.210672 |
2bes | 2.1 | 2,004 | RES | C | 200 | ki | = | 0.057 | mM | -4.244125 | MOAD | Ki=0.057mM | P9WKD7,P9WKD7,P9WKD7 | CARBOHYDRATE-PHOSPHATE ISOMERASE,CARBOHYDRATE-PHOSPHATE ISOMERASE,CARBOHYDRATE-PHOSPHATE ISOMERASE | O=C(NO)[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 229.081 | -3.9411 | 162.21 | 5 | 14 | 4 | 8 | 0.210672 |
2bes | 2.1 | 2,004 | RES | B | 200 | ki | = | 0.057 | mM | -4.244125 | MOAD | Ki=0.057mM | P9WKD7,P9WKD7 | CARBOHYDRATE-PHOSPHATE ISOMERASE,CARBOHYDRATE-PHOSPHATE ISOMERASE | O=C(NO)[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 229.081 | -3.9411 | 162.21 | 5 | 14 | 4 | 8 | 0.210672 |
2bes | 2.1 | 2,004 | RES | D | 200 | ki | = | 0.057 | mM | -4.244125 | MOAD | Ki=0.057mM | P9WKD7,P9WKD7 | CARBOHYDRATE-PHOSPHATE ISOMERASE,CARBOHYDRATE-PHOSPHATE ISOMERASE | O=C(NO)[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 229.081 | -3.9411 | 162.21 | 5 | 14 | 4 | 8 | 0.210672 |
2bet | 2.2 | 2,004 | DEZ | A | 200 | ki | = | 1.7 | mM | -2.769551 | MOAD | Ki=1.7mM | P9WKD7,P9WKD7,P9WKD7 | CARBOHYDRATE-PHOSPHATE ISOMERASE,CARBOHYDRATE-PHOSPHATE ISOMERASE,CARBOHYDRATE-PHOSPHATE ISOMERASE | O=C([O-])[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 213.058 | -4.6966 | 153.01 | 5 | 13 | 2 | 8 | 0.431536 |
2bet | 2.2 | 2,004 | DEZ | B | 200 | ki | = | 1.7 | mM | -2.769551 | MOAD | Ki=1.7mM | P9WKD7,P9WKD7 | CARBOHYDRATE-PHOSPHATE ISOMERASE,CARBOHYDRATE-PHOSPHATE ISOMERASE | O=C([O-])[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 213.058 | -4.6966 | 153.01 | 5 | 13 | 2 | 8 | 0.431536 |
2bet | 2.2 | 2,004 | DEZ | C | 200 | ki | = | 1.7 | mM | -2.769551 | MOAD | Ki=1.7mM | P9WKD7,P9WKD7,P9WKD7 | CARBOHYDRATE-PHOSPHATE ISOMERASE,CARBOHYDRATE-PHOSPHATE ISOMERASE,CARBOHYDRATE-PHOSPHATE ISOMERASE | O=C([O-])[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 213.058 | -4.6966 | 153.01 | 5 | 13 | 2 | 8 | 0.431536 |
2bet | 2.2 | 2,004 | DEZ | D | 200 | ki | = | 1.7 | mM | -2.769551 | MOAD | Ki=1.7mM | P9WKD7,P9WKD7 | CARBOHYDRATE-PHOSPHATE ISOMERASE,CARBOHYDRATE-PHOSPHATE ISOMERASE | O=C([O-])[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 213.058 | -4.6966 | 153.01 | 5 | 13 | 2 | 8 | 0.431536 |
2bet | 2.2 | 2,004 | DEZ | E | 200 | ki | = | 1.7 | mM | -2.769551 | MOAD | Ki=1.7mM | P9WKD7,P9WKD7,P9WKD7 | CARBOHYDRATE-PHOSPHATE ISOMERASE,CARBOHYDRATE-PHOSPHATE ISOMERASE,CARBOHYDRATE-PHOSPHATE ISOMERASE | O=C([O-])[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 213.058 | -4.6966 | 153.01 | 5 | 13 | 2 | 8 | 0.431536 |
2bfr | 2.5 | 2,004 | ADP | A | 1193 | kd | = | 5.63 | uM | -5.249492 | MOAD | Kd=5.63uM | O28751 | HYPOTHETICAL PROTEIN AF1521 | 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 |
2bfy | 1.8 | 2,005 | H1N | A | 1357 | ic50 | = | 3 | nM | -8.522879 | BindingDB | IC50=3nM | Q6DE08,O13024 | AURORA KINASE B-A,INNER CENTROMERE PROTEIN A | CCS(=O)(=O)Nc1ccc2c(c1)[C@H](/C(=N/c1ccc(C[NH+]3CCCCC3)cc1)c1ccccc1)C(=O)N2 | 517.675 | 3.8737 | 92.07 | 8 | 37 | 3 | 4 | 0.396261 |
2bfy | 1.8 | 2,005 | H1N | B | 1357 | ic50 | = | 3 | nM | -8.522879 | BindingDB | IC50=3nM | O13024,Q6DE08 | INNER CENTROMERE PROTEIN A,AURORA KINASE B-A | CCS(=O)(=O)Nc1ccc2c(c1)[C@@H](C(=Nc1ccc(C[NH+]3CCCCC3)cc1)c1ccccc1)C(=O)N2 | 517.675 | 3.8737 | 92.07 | 8 | 37 | 3 | 4 | 0.396261 |
2bgd | 2.4 | 2,005 | T1D | A | 1298 | ic50 | = | 2.47 | uM | -5.607303 | MOAD | ic50=2.47uM | P18031 | PROTEIN-TYROSINE PHOSPHATASE NON-RECEPTOR TYPE 1 | COc1ccc(-c2ccccc2)cc1N1CC(=O)NS1(=O)=O | 318.354 | 1.5432 | 75.71 | 3 | 22 | 1 | 4 | 0.931304 |
2bge | 1.8 | 2,005 | T2D | A | 1298 | ic50 | = | 1,608 | uM | -2.793714 | MOAD | ic50=1608.0uM | P18031 | PROTEIN-TYROSINE PHOSPHATASE NON-RECEPTOR TYPE 1 | O=C1CN(c2ccccc2)S(=O)(=O)N1 | 212.23 | -0.1324 | 66.48 | 1 | 14 | 1 | 3 | 0.704654 |
2bhe | 1.9 | 2,005 | BRY | A | 1299 | ic50 | = | 1 | uM | -6 | MOAD | ic50=1.0uM | P24941 | CELL DIVISION PROTEIN KINASE 2 | O=C1Nc2ccc(Br)cc2C1=C1Nc2ccccc2C1=O | 341.164 | 3.4207 | 58.2 | 0 | 21 | 2 | 3 | 0.72218 |
2bik | 1.8 | 2,005 | BI1 | B | 1306 | kd | = | 10 | nM | -8 | BindingDB | IC50=150nM,Kd=10.0nM | P11309 | PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE PIM-1 | C[NH+](C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21 | 413.501 | 2.2244 | 71.33 | 6 | 31 | 3 | 3 | 0.424395 |
2bil | 2.55 | 2,005 | BI1 | B | 1307 | kd | = | 10 | nM | -8 | BindingDB | IC50=150nM,Kd=10.0nM | P11309 | PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE PIM-1 | C[NH+](C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21 | 413.501 | 2.2244 | 71.33 | 6 | 31 | 3 | 3 | 0.424395 |
2bj4 | 2.0 | 2,005 | OHT | B | 1530 | ki | = | 5.7 | nM | -8.244125 | BindingDB | IC50=0.790000nM,EC50=10.3nM,Ki=5.7nM | P03372 | ESTROGEN RECEPTOR | CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 | 388.531 | 4.2846 | 33.9 | 8 | 29 | 2 | 2 | 0.564815 |
2bj4 | 2.0 | 2,005 | OHT | A | 1529 | ki | = | 5.7 | nM | -8.244125 | BindingDB | IC50=0.790000nM,EC50=10.3nM,Ki=5.7nM | P03372 | ESTROGEN RECEPTOR | CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 | 388.531 | 4.2846 | 33.9 | 8 | 29 | 2 | 2 | 0.564815 |
2bjm | 2.15 | 2,005 | ANF | H | 500 | kd | < | 0.00001 | M | -5 | MOAD | Ka<100000.0M^-1 | P01724 | IGE SPE7 LIGHT CHAIN | Oc1c2ccccc2cc2ccccc12 | 194.233 | 3.6986 | 20.23 | 0 | 15 | 1 | 1 | 0.540858 |
2bju | 1.56 | 2,005 | IH4 | A | 1330 | ic50 | = | 34 | nM | -7.468521 | MOAD | ic50=34.0nM | P46925 | PLASMEPSIN II | CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(CC(=O)OC)cc3)cc2)[C@H]2CC[N@H+](Cc3ncc[nH]3)CC2)cc1 | 593.792 | 5.4148 | 79.73 | 13 | 44 | 2 | 4 | 0.160453 |
2bk3 | 1.8 | 2,005 | FOF | A | 1503 | ki | = | 2.3 | uM | -5.638272 | MOAD | Ki=2.3uM | P27338 | AMINE OXIDASE [FLAVIN-CONTAINING] B | CC(C)=CCC/C(C)=C/CC/C(C)=C/CO | 222.372 | 4.3979 | 20.23 | 7 | 16 | 1 | 1 | 0.63303 |
2bk3 | 1.8 | 2,005 | FOF | B | 1498 | ki | = | 2.3 | uM | -5.638272 | MOAD | Ki=2.3uM | P27338 | AMINE OXIDASE [FLAVIN-CONTAINING] B | CC(C)=CCC/C(C)=C/CC/C(C)=C/CO | 222.372 | 4.3979 | 20.23 | 7 | 16 | 1 | 1 | 0.63303 |
2bk5 | 1.83 | 2,005 | ISN | A | 601 | ki | = | 3 | uM | -5.522879 | MOAD | Ki=3.0uM | P27338 | AMINE OXIDASE [FLAVIN-CONTAINING] B | O=C1Nc2ccccc2C1=O | 147.133 | 0.8214 | 46.17 | 0 | 11 | 1 | 2 | 0.552029 |
2bk5 | 1.83 | 2,005 | ISN | B | 601 | ki | = | 3 | uM | -5.522879 | MOAD | Ki=3.0uM | P27338 | AMINE OXIDASE [FLAVIN-CONTAINING] B | O=C1Nc2ccccc2C1=O | 147.133 | 0.8214 | 46.17 | 0 | 11 | 1 | 2 | 0.552029 |
2bks | 2.2 | 2,006 | PZ1 | B | 401 | ic50 | = | 37 | nM | -7.431798 | MOAD | ic50=37.0nM | P00797 | Renin | COc1ccccc1COCCCOc1ccc(N2C(=O)C[NH2+]C[C@@H]2COc2ccc3c(c2)N(CCCO)CCC3)cc1 | 590.741 | 3.1735 | 97.31 | 15 | 43 | 2 | 7 | 0.262644 |
2bkt | 2.3 | 2,006 | RPF | A | 567 | ic50 | = | 23 | nM | -7.638272 | MOAD | ic50=23.0nM | P00797 | RENIN | COc1ccccc1COCCCOc1ccc(N2C(=O)C[NH2+]C[C@H]2COc2ccc3c(c2)NCCC3)cc1 | 532.661 | 3.3966 | 85.87 | 12 | 39 | 2 | 6 | 0.34804 |
2bkt | 2.3 | 2,006 | RPF | B | 567 | ic50 | = | 23 | nM | -7.638272 | MOAD | ic50=23.0nM | P00797 | RENIN | COc1ccccc1COCCCOc1ccc(N2C(=O)C[NH2+]C[C@H]2COc2ccc3c(c2)NCCC3)cc1 | 532.661 | 3.3966 | 85.87 | 12 | 39 | 2 | 6 | 0.34804 |
2bkz | 2.6 | 2,006 | SBC | A | 1299 | ic50 | = | 0.3 | nM | -9.522879 | BindingDB | IC50=0.3nM | P24941 | CELL DIVISION PROTEIN KINASE 2 | NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1ccc1[nH]ncc12 | 356.367 | 0.6481 | 149.75 | 3 | 25 | 3 | 6 | 0.492301 |
2bkz | 2.6 | 2,006 | SBC | C | 1298 | ic50 | = | 0.3 | nM | -9.522879 | BindingDB | IC50=0.3nM | P24941 | CELL DIVISION PROTEIN KINASE 2 | NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1ccc1[nH]ncc12 | 356.367 | 0.6481 | 149.75 | 3 | 25 | 3 | 6 | 0.492301 |
2bl9 | 1.9 | 2,005 | CP6 | A | 1240 | ki | = | 0.16 | nM | -9.79588 | MOAD | Ki=0.16nM | O02604 | DIHYDROFOLATE REDUCTASE-THYMIDYLATE SYNTHASE | CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 | 248.717 | 2.5238 | 77.82 | 2 | 17 | 2 | 4 | 0.856137 |
2bla | 2.5 | 2,005 | CP6 | A | 302 | ki | = | 50 | nM | -7.30103 | MOAD | Ki=50.0nM | O02604 | DIHYDROFOLATE REDUCTASE-THYMIDYLATE SYNTHASE | CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 | 248.717 | 2.5238 | 77.82 | 2 | 17 | 2 | 4 | 0.856137 |
2blb | 3.0 | 2,005 | CP7 | A | 1240 | ki | = | 0.03 | nM | -10.522879 | BindingDB | Ki=0.03nM,IC50=1820nM | O02604 | DIHYDROFOLATE REDUCTASE-THYMIDYLATE SYNTHASE | CCc1nc(N)nc(N)c1-c1ccccc1 | 214.272 | 1.8704 | 77.82 | 2 | 16 | 2 | 4 | 0.799548 |
2blc | 2.25 | 2,005 | CP7 | A | 1240 | ki | = | 7.3 | nM | -8.136677 | MOAD | Ki=7.3nM | O02604 | DIHYDROFOLATE REDUCTASE-THYMIDYLATE SYNTHASE | CCc1nc(N)nc(N)c1-c1ccccc1 | 214.272 | 1.8704 | 77.82 | 2 | 16 | 2 | 4 | 0.799548 |
2bm0 | 2.4 | 2,005 | GDP | A | 1690 | ki | = | 440 | uM | -3.356547 | MOAD | Ki=440.0uM | P13551 | ELONGATION FACTOR G | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 440.178 | -4.3487 | 261.06 | 6 | 28 | 4 | 15 | 0.309446 |
2bm2 | 2.2 | 2,005 | PM2 | A | 3211 | ki | = | 15 | nM | -7.823909 | MOAD | Ki=15.0nM | P20231,P20231 | HUMAN BETA2 TRYPTASE,HUMAN BETA2 TRYPTASE | [NH3+]Cc1cccc(C2CCN(C(=O)c3cncc(CCc4ccccc4)c3)CC2)c1 | 400.546 | 3.6285 | 60.84 | 6 | 30 | 1 | 2 | 0.686832 |
2bm2 | 2.2 | 2,005 | PM2 | B | 3211 | ki | = | 15 | nM | -7.823909 | MOAD | Ki=15.0nM | P20231,P20231 | HUMAN BETA2 TRYPTASE,HUMAN BETA2 TRYPTASE | [NH3+]Cc1cccc(C2CCN(C(=O)c3cncc(CCc4ccccc4)c3)CC2)c1 | 400.546 | 3.6285 | 60.84 | 6 | 30 | 1 | 2 | 0.686832 |
2bm2 | 2.2 | 2,005 | PM2 | D | 3211 | ki | = | 15 | nM | -7.823909 | MOAD | Ki=15.0nM | P20231,P20231 | HUMAN BETA2 TRYPTASE,HUMAN BETA2 TRYPTASE | [NH3+]Cc1cccc(C2CCN(C(=O)c3cncc(CCc4ccccc4)c3)CC2)c1 | 400.546 | 3.6285 | 60.84 | 6 | 30 | 1 | 2 | 0.686832 |
2bm2 | 2.2 | 2,005 | PM2 | C | 3211 | ki | = | 15 | nM | -7.823909 | MOAD | Ki=15.0nM | P20231,P20231 | HUMAN BETA2 TRYPTASE,HUMAN BETA2 TRYPTASE | [NH3+]Cc1cccc(C2CCN(C(=O)c3cncc(CCc4ccccc4)c3)CC2)c1 | 400.546 | 3.6285 | 60.84 | 6 | 30 | 1 | 2 | 0.686832 |
2bmg | 2.7 | 2,006 | I1H | B | 1246 | ki | = | 18 | nM | -7.744727 | BindingDB | Ki=18nM | P00742,P00742 | COAGULATION FACTOR X,COAGULATION FACTOR X | COc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl | 514.453 | 5.6649 | 63.69 | 9 | 35 | 1 | 5 | 0.399144 |
2bmk | 2.3 | 2,006 | PDD | B | 1217 | kd | = | 2.4 | uM | -5.619789 | MOAD | Kd=2.4uM | null | null | Cc1ncc(COP(=O)([O-])[O-])c(C[NH2+][C@H](C)C(=O)[O-])c1O | 318.222 | -3.35728 | 162.28 | 7 | 21 | 2 | 8 | 0.492324 |
2bmk | 2.3 | 2,006 | PDD | L | 1215 | kd | = | 2.4 | uM | -5.619789 | MOAD | Kd=2.4uM | null | null | Cc1ncc(COP(=O)([O-])[O-])c(C[NH2+][C@H](C)C(=O)[O-])c1O | 318.222 | -3.35728 | 162.28 | 7 | 21 | 2 | 8 | 0.492324 |
2bnf | 2.45 | 2,005 | UTP | A | 1242 | ic50 | = | 65 | uM | -4.187087 | MOAD | ic50=65.0uM | P0A7E9,P0A7E9 | URIDYLATE KINASE,URIDYLATE KINASE | O=c1ccn([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 | 480.108 | -5.0289 | 275.69 | 8 | 29 | 3 | 16 | 0.29366 |
2bnf | 2.45 | 2,005 | UTP | B | 1242 | ic50 | = | 65 | uM | -4.187087 | MOAD | ic50=65.0uM | P0A7E9,P0A7E9 | URIDYLATE KINASE,URIDYLATE KINASE | O=c1ccn([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 | 480.108 | -5.0289 | 275.69 | 8 | 29 | 3 | 16 | 0.29366 |
2bnq | 1.7 | 2,005 | SER-VAL | C | 1-9 | kd | = | 5 | uM | -5.30103 | MOAD | Kd=5.0uM | P04439 | HLA CLASS I HISTOCOMPATIBILITY ANTIGEN | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)[O-])C(C)C)[C@@H](C)O | 1,090.356 | -2.8648 | 399.91 | 34 | 76 | 13 | 14 | 0.033551 |
2bnr | 1.9 | 2,005 | SER-CYS | C | 1-9 | kd | = | 13.3 | uM | -4.876148 | MOAD | Kd=13.3uM | P04439 | HLA CLASS I HISTOCOMPATIBILITY ANTIGEN | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)[O-])[C@@H](C)O | 1,094.369 | -3.591 | 399.91 | 34 | 75 | 14 | 15 | 0.030164 |
2bo4 | 1.95 | 2,005 | FLC | F | 1382 | ki | = | 24.6 | uM | -4.609065 | MOAD | Ki=24.6uM | Q9RFR0 | MANNOSYLGLYCERATE SYNTHASE | O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] | 189.099 | -5.2526 | 140.62 | 5 | 13 | 1 | 7 | 0.454904 |
2bo4 | 1.95 | 2,005 | FLC | A | 1382 | ki | = | 24.6 | uM | -4.609065 | MOAD | Ki=24.6uM | Q9RFR0 | MANNOSYLGLYCERATE SYNTHASE | O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] | 189.099 | -5.2526 | 140.62 | 5 | 13 | 1 | 7 | 0.454904 |
2bo4 | 1.95 | 2,005 | FLC | B | 1382 | ki | = | 24.6 | uM | -4.609065 | MOAD | Ki=24.6uM | Q9RFR0 | MANNOSYLGLYCERATE SYNTHASE | O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] | 189.099 | -5.2526 | 140.62 | 5 | 13 | 1 | 7 | 0.454904 |
2bo4 | 1.95 | 2,005 | FLC | C | 1382 | ki | = | 24.6 | uM | -4.609065 | MOAD | Ki=24.6uM | Q9RFR0 | MANNOSYLGLYCERATE SYNTHASE | O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] | 189.099 | -5.2526 | 140.62 | 5 | 13 | 1 | 7 | 0.454904 |
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