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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5okt | 2.13 | 2,018 | 9XK | B | 301 | ic50 | = | 317 | nM | -6.498941 | MOAD | ic50=317.0nM | P48730 | Casein kinase I isoform delta | Cc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3-c3ccccc3)SCC4)sc2c1 | 466.613 | 4.52962 | 76.88 | 5 | 31 | 1 | 8 | 0.344005 |
5okt | 2.13 | 2,018 | 9XK | C | 301 | ic50 | = | 317 | nM | -6.498941 | MOAD | ic50=317.0nM | P48730 | Casein kinase I isoform delta | Cc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3-c3ccccc3)SCC4)sc2c1 | 466.613 | 4.52962 | 76.88 | 5 | 31 | 1 | 8 | 0.344005 |
5okt | 2.13 | 2,018 | 9XK | D | 301 | ic50 | = | 317 | nM | -6.498941 | MOAD | ic50=317.0nM | P48730 | Casein kinase I isoform delta | Cc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3-c3ccccc3)SCC4)sc2c1 | 466.613 | 4.52962 | 76.88 | 5 | 31 | 1 | 8 | 0.344005 |
5oku | 2.07 | 2,017 | 0L1 | A | 401 | kd | = | 0.55 | uM | -6.259637 | MOAD | Kd=0.55uM | Q6N193 | Uncharacterized protein family UPF0065:Tat pathway signal | O=C([O-])CCCCC(=O)[O-] | 144.126 | -1.9534 | 80.26 | 5 | 10 | 0 | 4 | 0.419698 |
5olb | 1.82 | 2,018 | 6ZO | A | 925 | ic50 | = | 2.8 | nM | -8.552842 | BindingDB | IC50=2.8nM | Q9R1E6 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 | O=C(CC[NH+]1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1 | 479.34 | 2.538 | 97.05 | 6 | 32 | 2 | 5 | 0.53016 |
5olg | 1.87 | 2,018 | ZMA | A | 1201 | kd | = | 2.5 | nM | -8.60206 | MOAD | Kd=2.5nM | null | null | Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12 | 337.343 | 1.7217 | 127.39 | 5 | 25 | 3 | 9 | 0.502136 |
5olk | 2.45 | 2,018 | DTP | A | 1001 | kd | = | 1 | uM | -6 | MOAD | Kd=1.0uM | A3XHF9 | Ribonucleoside-diphosphate reductase, beta subunit 1 | Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O1 | 487.151 | -3.1278 | 270.22 | 8 | 30 | 2 | 17 | 0.348269 |
5olk | 2.45 | 2,018 | DTP | A | 1002 | kd | = | 1 | uM | -6 | MOAD | Kd=1.0uM | A3XHF9 | Ribonucleoside-diphosphate reductase, beta subunit 1 | Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O1 | 487.151 | -3.1278 | 270.22 | 8 | 30 | 2 | 17 | 0.348269 |
5olk | 2.45 | 2,018 | DTP | B | 1001 | kd | = | 1 | uM | -6 | MOAD | Kd=1.0uM | A3XHF9 | Ribonucleoside-diphosphate reductase, beta subunit 1 | Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O1 | 487.151 | -3.1278 | 270.22 | 8 | 30 | 2 | 17 | 0.348269 |
5olk | 2.45 | 2,018 | DTP | B | 1002 | kd | = | 1 | uM | -6 | MOAD | Kd=1.0uM | A3XHF9 | Ribonucleoside-diphosphate reductase, beta subunit 1 | Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O1 | 487.151 | -3.1278 | 270.22 | 8 | 30 | 2 | 17 | 0.348269 |
5olk | 2.45 | 2,018 | DTP | C | 1001 | kd | = | 1 | uM | -6 | MOAD | Kd=1.0uM | A3XHF9 | Ribonucleoside-diphosphate reductase, beta subunit 1 | Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O1 | 487.151 | -3.1278 | 270.22 | 8 | 30 | 2 | 17 | 0.348269 |
5olk | 2.45 | 2,018 | DTP | C | 1002 | kd | = | 1 | uM | -6 | MOAD | Kd=1.0uM | A3XHF9 | Ribonucleoside-diphosphate reductase, beta subunit 1 | Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O1 | 487.151 | -3.1278 | 270.22 | 8 | 30 | 2 | 17 | 0.348269 |
5olk | 2.45 | 2,018 | DTP | D | 1001 | kd | = | 1 | uM | -6 | MOAD | Kd=1.0uM | A3XHF9 | Ribonucleoside-diphosphate reductase, beta subunit 1 | Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O1 | 487.151 | -3.1278 | 270.22 | 8 | 30 | 2 | 17 | 0.348269 |
5olk | 2.45 | 2,018 | DTP | D | 1002 | kd | = | 1 | uM | -6 | MOAD | Kd=1.0uM | A3XHF9 | Ribonucleoside-diphosphate reductase, beta subunit 1 | Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O1 | 487.151 | -3.1278 | 270.22 | 8 | 30 | 2 | 17 | 0.348269 |
5olv | 1.998 | 2,018 | 9Y2 | A | 1201 | kd | = | 320 | nM | -6.49485 | MOAD | Kd=320.0nM | null | null | CC(C)(C)CC(=O)Nc1c(F)cc(C(=O)Nc2nccs2)cc1F | 353.394 | 4.0483 | 71.09 | 4 | 24 | 2 | 4 | 0.871049 |
5olz | 1.9 | 2,018 | T4E | A | 1201 | kd | = | 250 | pM | -9.60206 | MOAD | Kd=250.0pM | null | null | Nc1nnc(-c2ccc(O)c(Cl)c2)c(-c2ccccc2)n1 | 298.733 | 3.1468 | 84.92 | 2 | 21 | 2 | 5 | 0.758897 |
5om1 | 2.1 | 2,018 | T4E | A | 1201 | kd | = | 250 | pM | -9.60206 | MOAD | Kd=250.0pM | null | null | Nc1nnc(-c2ccc(O)c(Cl)c2)c(-c2ccccc2)n1 | 298.733 | 3.1468 | 84.92 | 2 | 21 | 2 | 5 | 0.758897 |
5om4 | 2.0 | 2,018 | T4E | A | 1201 | kd | = | 250 | pM | -9.60206 | MOAD | Kd=250.0pM | null | null | Nc1nnc(-c2ccc(O)c(Cl)c2)c(-c2ccccc2)n1 | 298.733 | 3.1468 | 84.92 | 2 | 21 | 2 | 5 | 0.758897 |
5one | 2.6 | 2,017 | 9YQ | A | 501 | ic50 | = | 52 | nM | -7.283997 | BindingDB | EC50=38nM,IC50=52nM | O14965 | Aurora kinase A | CCC(=O)Nc1ccc(C(=O)Nc2ccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)cc2)cc1 | 535.608 | 5.48732 | 119.56 | 6 | 40 | 3 | 7 | 0.298758 |
5oog | 1.33 | 2,018 | A0B | A | 601 | ic50 | = | 0.7 | uM | -6.154902 | MOAD | ic50=0.7uM | P30043 | Flavin reductase (NADPH) | O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12 | 784.667 | 8.2975 | 90.57 | 2 | 33 | 1 | 5 | 0.125624 |
5ooh | 1.2 | 2,018 | 9ZZ | A | 303 | ic50 | = | 0.41 | uM | -6.387216 | MOAD | ic50=0.41uM | P30043 | Flavin reductase (NADPH) | O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12 | 834.887 | 5.0523 | 90.57 | 2 | 29 | 1 | 5 | 0.225864 |
5oot | 2.1 | 2,017 | 4K4 | A | 301 | ki | = | 0.0285 | uM | -7.545155 | MOAD | Ki=0.0285uM | O14757 | Serine/threonine-protein kinase Chk1 | COc1cc(C(=O)N2CCC([NH+]3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C | 571.706 | 2.0216 | 98.58 | 5 | 42 | 2 | 8 | 0.480337 |
5op2 | 1.9 | 2,017 | A0Q | A | 301 | ki | = | 0.24 | uM | -6.619789 | MOAD | Ki=0.24uM | O14757 | Serine/threonine-protein kinase Chk1 | C[NH+]1CCN(c2ccc(OCc3ccccc3)c(C(=O)Nc3cccnc3)c2)CC1 | 403.506 | 2.2476 | 58.9 | 6 | 30 | 2 | 4 | 0.662909 |
5op4 | 2.0 | 2,017 | A0T | A | 301 | ki | = | 0.194 | uM | -6.712198 | MOAD | Ki=0.194uM | O14757 | Serine/threonine-protein kinase Chk1 | CCNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F | 443.401 | 3.2909 | 88.61 | 6 | 31 | 2 | 7 | 0.662697 |
5op5 | 1.9 | 2,017 | 3FE | A | 301 | ki | = | 0.216 | uM | -6.665546 | MOAD | Ki=0.216uM | O14757 | Serine/threonine-protein kinase Chk1 | N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1 | 305.341 | 2.33318 | 77.83 | 2 | 23 | 1 | 5 | 0.785955 |
5op6 | 2.45 | 2,017 | A0W | A | 404 | ic50 | = | 21 | uM | -4.677781 | MOAD | ic50=21.0uM | Q9NWT6 | Hypoxia-inducible factor 1-alpha inhibitor | O=C([O-])CNC(=O)c1c(O)n(C2CCCCC2)c(=O)n(C2CCCCC2)c1=O | 392.432 | 0.2057 | 133.46 | 5 | 28 | 2 | 8 | 0.735549 |
5op8 | 2.3 | 2,017 | A1H | A | 402 | ic50 | = | 66 | uM | -4.180456 | MOAD | ic50=66.0uM | Q9NWT6 | Hypoxia-inducible factor 1-alpha inhibitor | O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1 | 314.309 | -0.6271 | 106.75 | 3 | 23 | 1 | 9 | 0.685816 |
5op9 | 1.455 | 2,018 | BZ6 | A | 405 | kd | = | 11.4 | uM | -4.943095 | MOAD | Kd=11.4uM | P9WPP7 | Mycocyclosin synthase | COc1ccc(-c2nn(-c3ccccc3)cc2Cn2ccnc2)cc1 | 330.391 | 3.7927 | 44.87 | 5 | 25 | 0 | 5 | 0.559076 |
5opa | 1.345 | 2,018 | A2W | A | 405 | kd | = | 4.16 | uM | -5.380907 | MOAD | Kd=4.16uM | P9WPP7 | Mycocyclosin synthase | Fc1ccc(-c2nn(-c3ccccc3)cc2Cn2ccnc2)cc1 | 318.355 | 3.9232 | 35.64 | 4 | 24 | 0 | 4 | 0.571503 |
5opb | 1.55 | 2,017 | A1N | A | 301 | ki | = | 0.0241 | uM | -7.617983 | MOAD | Ki=0.0241uM | O14757 | Serine/threonine-protein kinase Chk1 | C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1 | 379.464 | 3.5648 | 76.16 | 4 | 28 | 1 | 6 | 0.746877 |
5opc | 2.3 | 2,017 | A1Z | A | 412 | ic50 | = | 29 | uM | -4.537602 | MOAD | ic50=29.0uM | Q9NWT6 | Hypoxia-inducible factor 1-alpha inhibitor | O=C([O-])CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O | 305.697 | 0.5873 | 102.35 | 4 | 21 | 2 | 5 | 0.860271 |
5opr | 1.95 | 2,017 | A3E | A | 301 | ki | = | 2.56 | uM | -5.59176 | MOAD | Ki=2.56uM | O14757 | Serine/threonine-protein kinase Chk1 | CC(C)n1cc(-c2cc(-c3ccc(C[NH+]4CCOCC4)cc3)cnc2N)nn1 | 379.488 | 1.5853 | 83.29 | 5 | 28 | 2 | 6 | 0.703346 |
5ops | 2.0 | 2,017 | A3Q | A | 301 | ki | = | 0.863 | uM | -6.063989 | MOAD | Ki=0.863uM | O14757 | Serine/threonine-protein kinase Chk1 | N#Cc1c[nH]c2nccc(-c3cccc(O)c3)c12 | 235.246 | 2.80718 | 72.7 | 1 | 18 | 2 | 3 | 0.680738 |
5opu | 1.55 | 2,017 | A3K | A | 301 | ki | = | 0.053 | uM | -7.275724 | MOAD | Ki=0.053uM | O14757 | Serine/threonine-protein kinase Chk1 | Cc1cccc(-c2cc(N)nc3[nH]cc(C#N)c23)c1 | 248.289 | 2.9922 | 78.49 | 1 | 19 | 2 | 3 | 0.69443 |
5opv | 1.9 | 2,017 | A3H | A | 301 | ki | = | 0.0515 | uM | -7.288193 | MOAD | Ki=0.0515uM | O14757 | Serine/threonine-protein kinase Chk1 | Cc1cccc(-c2cc(Nc3ccn(C)n3)nc3[nH]cc(C#N)c23)c1 | 328.379 | 3.8871 | 82.32 | 3 | 25 | 2 | 5 | 0.597583 |
5oq4 | 2.7 | 2,017 | A3W | A | 1201 | kd | = | 25 | nM | -7.60206 | BindingDB | Kd=25nM,IC50=708nM | P48736 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1 | 411.388 | 1.2078 | 102.52 | 3 | 29 | 1 | 9 | 0.798222 |
5oq5 | 1.4 | 2,017 | 4K4 | A | 301 | ki | = | 0.02 | uM | -7.69897 | MOAD | Ki=0.02uM | O14757 | Serine/threonine-protein kinase Chk1 | COc1cc(C(=O)N2CCC([NH+]3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C | 571.706 | 2.0216 | 98.58 | 5 | 42 | 2 | 8 | 0.480337 |
5oq6 | 1.95 | 2,017 | 4K4 | A | 301 | ki | = | 0.0277 | uM | -7.55752 | MOAD | Ki=0.0277uM | O14757 | Serine/threonine-protein kinase Chk1 | COc1cc(C(=O)N2CCC([NH+]3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C | 571.706 | 2.0216 | 98.58 | 5 | 42 | 2 | 8 | 0.480337 |
5oq7 | 2.1 | 2,017 | A0Q | A | 301 | ki | = | 0.322 | uM | -6.492144 | MOAD | Ki=0.322uM | O14757 | Serine/threonine-protein kinase Chk1 | C[NH+]1CCN(c2ccc(OCc3ccccc3)c(C(=O)Nc3cccnc3)c2)CC1 | 403.506 | 2.2476 | 58.9 | 6 | 30 | 2 | 4 | 0.662909 |
5oq7 | 2.1 | 2,017 | A0Q | B | 301 | ki | = | 0.322 | uM | -6.492144 | MOAD | Ki=0.322uM | O14757 | Serine/threonine-protein kinase Chk1 | C[NH+]1CCN(c2ccc(OCc3ccccc3)c(C(=O)Nc3cccnc3)c2)CC1 | 403.506 | 2.2476 | 58.9 | 6 | 30 | 2 | 4 | 0.662909 |
5oq8 | 2.0 | 2,017 | A0Q | A | 301 | ki | = | 1.41 | uM | -5.850781 | MOAD | Ki=1.41uM | O14757 | Serine/threonine-protein kinase Chk1 | C[NH+]1CCN(c2ccc(OCc3ccccc3)c(C(=O)Nc3cccnc3)c2)CC1 | 403.506 | 2.2476 | 58.9 | 6 | 30 | 2 | 4 | 0.662909 |
5oqu | 2.324 | 2,018 | A4B | A | 402 | ic50 | = | 493,000 | nM | -3.307153 | BindingDB | IC50=493000nM | P68400 | Casein kinase II subunit alpha | COc1ccccc1-c1ccc(C[NH3+])cc1Cl | 248.733 | 2.7575 | 36.87 | 3 | 17 | 1 | 1 | 0.891111 |
5oqw | 2.31 | 2,018 | A4E | A | 403 | ic50 | < | 40 | nM | -7.39794 | MOAD | ic50<40.0nM | P98170,P98170 | E3 ubiquitin-protein ligase XIAP,E3 ubiquitin-protein ligase XIAP | C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc32)[C@@H](C[N@@H+]2CCOC[C@H]2C)C[NH2+]1 | 541.712 | -0.1323 | 86.95 | 7 | 39 | 3 | 5 | 0.45484 |
5oqw | 2.31 | 2,018 | A4E | B | 402 | ic50 | < | 40 | nM | -7.39794 | MOAD | ic50<40.0nM | P98170,P98170 | E3 ubiquitin-protein ligase XIAP,E3 ubiquitin-protein ligase XIAP | C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc32)[C@@H](C[N@@H+]2CCOC[C@H]2C)C[NH2+]1 | 541.712 | -0.1323 | 86.95 | 7 | 39 | 3 | 5 | 0.45484 |
5or9 | 2.0 | 2,017 | JR5 | A | 2001 | ic50 | = | 88 | uM | -4.055517 | MOAD | ic50=88.0uM | Q9UIF8 | Bromodomain adjacent to zinc finger domain protein 2B | Cn1nc2c(c1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)CCC2 | 392.456 | 1.8397 | 84.3 | 4 | 27 | 1 | 5 | 0.860554 |
5org | 1.99 | 2,017 | 6DB | A | 321 | kd | = | 0.009 | uM | -8.045757 | MOAD | Kd=0.009uM | P0A4F8,P0A4F8 | Octopine-binding periplasmic protein,Octopine-binding periplasmic protein | C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)[O-] | 246.267 | -6.7497 | 160.51 | 8 | 17 | 4 | 4 | 0.18896 |
5org | 1.99 | 2,017 | 6DB | B | 313 | kd | = | 0.009 | uM | -8.045757 | MOAD | Kd=0.009uM | P0A4F8 | Octopine-binding periplasmic protein | C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)[O-] | 246.267 | -6.7497 | 160.51 | 8 | 17 | 4 | 4 | 0.18896 |
5orh | 1.75 | 2,018 | A4N | A | 401 | kd | = | 41 | uM | -4.387216 | MOAD | Kd=41.0uM | P68400,P68400 | Casein kinase II subunit alpha,Casein kinase II subunit alpha | Cc1ccccc1-c1ccc(C[NH3+])cc1Cl | 232.734 | 3.05732 | 27.64 | 2 | 16 | 1 | 0 | 0.824508 |
5orh | 1.75 | 2,018 | A4N | A | 402 | kd | = | 41 | uM | -4.387216 | MOAD | Kd=41.0uM | P68400 | Casein kinase II subunit alpha | Cc1ccccc1-c1ccc(C[NH3+])cc1Cl | 232.734 | 3.05732 | 27.64 | 2 | 16 | 1 | 0 | 0.824508 |
5orh | 1.75 | 2,018 | A4N | B | 402 | kd | = | 41 | uM | -4.387216 | MOAD | Kd=41.0uM | P68400 | Casein kinase II subunit alpha | Cc1ccccc1-c1ccc(C[NH3+])cc1Cl | 232.734 | 3.05732 | 27.64 | 2 | 16 | 1 | 0 | 0.824508 |
5orh | 1.75 | 2,018 | A4N | B | 401 | kd | = | 41 | uM | -4.387216 | MOAD | Kd=41.0uM | P68400 | Casein kinase II subunit alpha | Cc1ccccc1-c1ccc(C[NH3+])cc1Cl | 232.734 | 3.05732 | 27.64 | 2 | 16 | 1 | 0 | 0.824508 |
5orj | 1.99 | 2,018 | A4Q | A | 405 | ic50 | = | 160,000 | nM | -3.79588 | BindingDB | IC50=160000nM | P68400 | Casein kinase II subunit alpha | CCc1ccccc1-c1ccc(C[NH3+])cc1Cl | 246.761 | 3.3113 | 27.64 | 3 | 17 | 1 | 0 | 0.860768 |
5orj | 1.99 | 2,018 | A4Q | A | 406 | ic50 | = | 160,000 | nM | -3.79588 | BindingDB | IC50=160000nM | P68400 | Casein kinase II subunit alpha | CCc1ccccc1-c1ccc(C[NH3+])cc1Cl | 246.761 | 3.3113 | 27.64 | 3 | 17 | 1 | 0 | 0.860768 |
5orj | 1.99 | 2,018 | A4Q | B | 404 | ic50 | = | 160,000 | nM | -3.79588 | BindingDB | IC50=160000nM | P68400 | Casein kinase II subunit alpha | CCc1ccccc1-c1ccc(C[NH3+])cc1Cl | 246.761 | 3.3113 | 27.64 | 3 | 17 | 1 | 0 | 0.860768 |
5ork | 2.143 | 2,018 | A4T | A | 404 | kd | = | 234 | uM | -3.630784 | MOAD | Kd=234.0uM | P68400 | Casein kinase II subunit alpha | [NH3+]Cc1ccc(-c2ccccc2F)c(Cl)c1 | 236.697 | 2.888 | 27.64 | 2 | 16 | 1 | 0 | 0.830627 |
5orr | 2.09 | 2,017 | A5Q | A | 404 | kd | = | 170 | uM | -3.769551 | MOAD | Kd=170.0uM | O14965 | Aurora kinase A | Nc1snnc1-c1ccc(C(F)(F)F)cc1 | 245.229 | 2.8061 | 51.8 | 1 | 16 | 1 | 4 | 0.84001 |
5orv | 1.88 | 2,017 | A65 | A | 406 | kd | = | 1,297 | uM | -2.88706 | MOAD | Kd=1297.0uM | O14965 | Aurora kinase A | CSc1nsc(SC)c1CO | 207.345 | 2.0792 | 33.12 | 3 | 11 | 1 | 5 | 0.769342 |
5orw | 2.0 | 2,017 | A6E | A | 404 | kd | = | 796 | uM | -3.099087 | MOAD | Kd=796.0uM | O14965 | Aurora kinase A | O=C(CCOc1ccc(F)cc1)N1CCSCC1 | 269.341 | 2.17 | 29.54 | 4 | 18 | 0 | 3 | 0.83873 |
5orx | 1.88 | 2,017 | A6H | A | 404 | ic50 | = | 308 | uM | -3.511449 | MOAD | ic50=308.0uM | O14965 | Aurora kinase A | Nc1ccc(Oc2c(Cl)cccc2Cl)nc1 | 255.104 | 3.7629 | 48.14 | 2 | 16 | 1 | 3 | 0.888081 |
5ory | 1.99 | 2,017 | AY4 | A | 406 | kd | = | 357 | uM | -3.447332 | MOAD | Kd=357.0uM | O14965 | Aurora kinase A | Oc1c(F)cc(F)cc1-c1cc[nH]n1 | 196.156 | 2.0605 | 48.91 | 1 | 14 | 2 | 2 | 0.732898 |
5orz | 1.92 | 2,017 | A6W | A | 407 | kd | = | 432 | uM | -3.364516 | MOAD | Kd=432.0uM | O14965 | Aurora kinase A | COC(=O)c1sc(-c2cccs2)cc1N | 239.321 | 2.8454 | 52.32 | 2 | 15 | 1 | 5 | 0.819771 |
5os0 | 1.74 | 2,017 | A6Z | A | 404 | kd | = | 2,792 | uM | -2.554085 | MOAD | Kd=2792.0uM | O14965 | Aurora kinase A | N#CC[NH+]1CCN(c2cccc(Cl)c2)CC1 | 236.726 | 0.56848 | 31.47 | 2 | 16 | 1 | 2 | 0.761743 |
5os1 | 1.9 | 2,017 | A7H | A | 407 | kd | = | 494 | uM | -3.306273 | MOAD | Kd=494.0uM | O14965 | Aurora kinase A | CCOc1ccc2nc(C)sc2c1 | 193.271 | 3.00342 | 22.12 | 2 | 13 | 0 | 3 | 0.731076 |
5os2 | 1.92 | 2,017 | A7K | A | 404 | kd | = | 1,821 | uM | -2.73969 | MOAD | Kd=1821.0uM | O14965 | Aurora kinase A | [NH3+]Cc1ccccc1N1CCC(CO)CC1 | 221.324 | 0.6372 | 51.11 | 3 | 16 | 2 | 2 | 0.78663 |
5os5 | 1.74 | 2,017 | A8K | A | 404 | kd | = | 410 | uM | -3.387216 | MOAD | Kd=410.0uM | O14965 | Aurora kinase A | Oc1ccc(Sc2ccc(O)cc2)cc1 | 218.277 | 3.249 | 40.46 | 2 | 15 | 2 | 3 | 0.812486 |
5ose | 1.9 | 2,017 | A98 | A | 404 | kd | = | 681 | uM | -3.166853 | MOAD | Kd=681.0uM | O14965 | Aurora kinase A | CCSc1nnc(NC(=O)OC)s1 | 219.291 | 1.8284 | 64.11 | 3 | 13 | 1 | 6 | 0.620319 |
5osk | 2.11 | 2,017 | A9Q | B | 507 | ic50 | = | 2.5 | uM | -5.60206 | MOAD | ic50=2.5uM | P81947,Q6B856,E1BQ43 | Tubulin alpha-1B chain,Tubulin beta-2B chain,Tubulin-Tyrosine Ligase | COc1ccc(OC)c(CN2Cc3cc(OC)c(OS(N)(=O)=O)cc3NC2=O)c1 | 423.447 | 1.8424 | 129.42 | 7 | 29 | 2 | 7 | 0.694978 |
5oss | 1.7 | 2,018 | AEZ | B | 505 | kd | = | 28.3 | uM | -4.548214 | MOAD | Kd=28.3uM | Q08638 | Beta-glucosidase A | OC[C@H]1c2[nH]cnc2[C@H](O)[C@@H](O)[C@@H]1O | 200.194 | -1.7456 | 109.6 | 1 | 14 | 5 | 5 | 0.36926 |
5ost | 2.1 | 2,018 | AEZ | A | 915 | kd | = | 27.3 | uM | -4.563837 | MOAD | Kd=27.3uM | F6BL85 | Glucosylceramidase | OC[C@H]1c2[nH]cnc2[C@H](O)[C@@H](O)[C@@H]1O | 200.194 | -1.7456 | 109.6 | 1 | 14 | 5 | 5 | 0.36926 |
5ot8 | 2.35 | 2,017 | 6DB | A | 301 | kd | = | 52 | uM | -4.283997 | MOAD | Kd=52.0uM | P35120 | Nopaline-binding periplasmic protein | C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)[O-] | 246.267 | -6.7497 | 160.51 | 8 | 17 | 4 | 4 | 0.18896 |
5ot8 | 2.35 | 2,017 | 6DB | B | 303 | kd | = | 52 | uM | -4.283997 | MOAD | Kd=52.0uM | P35120 | Nopaline-binding periplasmic protein | C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)[O-] | 246.267 | -6.7497 | 160.51 | 8 | 17 | 4 | 4 | 0.18896 |
5ot9 | 2.45 | 2,017 | AOZ | A | 303 | kd | = | 84.4 | uM | -4.073658 | MOAD | Kd=84.4uM | P35120 | Nopaline-binding periplasmic protein | C[C@@H]([NH2+][C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-] | 226.212 | -4.2275 | 125.55 | 6 | 16 | 2 | 5 | 0.508018 |
5ot9 | 2.45 | 2,017 | AOZ | B | 301 | kd | = | 84.4 | uM | -4.073658 | MOAD | Kd=84.4uM | P35120 | Nopaline-binding periplasmic protein | C[C@@H]([NH2+][C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-] | 226.212 | -4.2275 | 125.55 | 6 | 16 | 2 | 5 | 0.508018 |
5ota | 2.1 | 2,017 | AQQ | A | 301 | kd | = | 4.4 | uM | -5.356547 | MOAD | Kd=4.4uM | P35120 | Nopaline-binding periplasmic protein | C[C@@H]([NH2+][C@@H](CCC[NH3+])C(=O)[O-])C(=O)[O-] | 204.226 | -5.1712 | 124.51 | 7 | 14 | 2 | 4 | 0.429763 |
5ota | 2.1 | 2,017 | AQQ | B | 301 | kd | = | 4.4 | uM | -5.356547 | MOAD | Kd=4.4uM | P35120 | Nopaline-binding periplasmic protein | C[C@@H]([NH2+][C@@H](CCC[NH3+])C(=O)[O-])C(=O)[O-] | 204.226 | -5.1712 | 124.51 | 7 | 14 | 2 | 4 | 0.429763 |
5otc | 2.2 | 2,017 | AQK | A | 301 | kd | = | 23 | uM | -4.638272 | MOAD | Kd=23.0uM | P35120 | Nopaline-binding periplasmic protein | [NH3+]CCC[C@H]([NH2+]CC(=O)[O-])C(=O)[O-] | 190.199 | -5.5597 | 124.51 | 7 | 13 | 2 | 4 | 0.414954 |
5otc | 2.2 | 2,017 | AQK | B | 301 | kd | = | 23 | uM | -4.638272 | MOAD | Kd=23.0uM | P35120 | Nopaline-binding periplasmic protein | [NH3+]CCC[C@H]([NH2+]CC(=O)[O-])C(=O)[O-] | 190.199 | -5.5597 | 124.51 | 7 | 13 | 2 | 4 | 0.414954 |
5oty | 1.48 | 2,018 | AUW | A | 405 | ic50 | = | 7,000 | nM | -5.154902 | BindingDB | IC50=7000nM | P68400 | Casein kinase II subunit alpha | CCc1ccccc1-c1c(Cl)cc(C[NH2+]CCc2nc3ccccc3[nH]2)cc1Cl | 425.383 | 5.4052 | 45.29 | 7 | 29 | 2 | 1 | 0.382573 |
5otz | 1.46 | 2,018 | AUT | A | 404 | kd | = | 6.5 | uM | -5.187087 | MOAD | Kd=6.5uM | P68400 | Casein kinase II subunit alpha | CCc1ccccc1-c1c(Cl)cc(C[NH3+])cc1Cl | 281.206 | 3.9647 | 27.64 | 3 | 18 | 1 | 0 | 0.88146 |
5ou0 | 0.94 | 2,018 | AV5 | A | 402 | ic50 | = | 0.21 | uM | -6.677781 | MOAD | ic50=0.21uM | P15121 | Aldose reductase | Cc1nc2c(-c3ccc(Cl)cc3)nc3ccccc3c2c(=O)n1CC(=O)[O-] | 378.795 | 2.32342 | 87.91 | 3 | 27 | 0 | 6 | 0.510391 |
5ou1 | 1.78 | 2,018 | AUQ | A | 502 | ki | = | 0.86 | uM | -6.065502 | MOAD | Ki=0.86uM | G7CNL4 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | COc1ccc(O[C@@H](C)C(=O)Nc2ccc(I)cc2)cc1 | 397.212 | 3.7058 | 47.56 | 5 | 21 | 1 | 3 | 0.78322 |
5ou2 | 1.45 | 2,018 | 36Y | A | 503 | ki | = | 609 | uM | -3.215383 | MOAD | Ki=609.0uM | G7CNL4 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | Brc1ccc(-c2c[nH]cn2)cc1 | 223.073 | 2.8392 | 28.68 | 1 | 12 | 1 | 1 | 0.790539 |
5ou2 | 1.45 | 2,018 | 36Y | A | 502 | ki | = | 609 | uM | -3.215383 | MOAD | Ki=609.0uM | G7CNL4 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | Brc1ccc(-c2c[nH]cn2)cc1 | 223.073 | 2.8392 | 28.68 | 1 | 12 | 1 | 1 | 0.790539 |
5ou3 | 1.6 | 2,018 | AUN | A | 401 | ki | = | 0.61 | uM | -6.21467 | MOAD | Ki=0.61uM | G7CNL4 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | C[C@H](Oc1ccc(-c2cn(C)cn2)cc1)C(=O)Nc1ncc(-c2ccc(Br)cc2)[nH]1 | 466.339 | 4.6457 | 84.83 | 6 | 30 | 2 | 5 | 0.433587 |
5ouj | 0.96 | 2,018 | AW8 | A | 402 | ic50 | = | 0.35 | uM | -6.455932 | MOAD | ic50=0.35uM | P15121 | Aldose reductase | CC1=[NH+]c2c(-c3ccc(Cl)cc3)nc3ccc(F)cc3c2[C@@H](O)N1CC(=O)[O-] | 399.809 | 0.8812 | 90.46 | 3 | 28 | 2 | 5 | 0.682087 |
5ouk | 0.959 | 2,018 | AVT | A | 402 | ic50 | = | 0.26 | uM | -6.585027 | MOAD | ic50=0.26uM | P15121 | Aldose reductase | COc1ccc(-c2nc3ccc(F)cc3c3c(=O)n(CC(=O)[O-])c(C)nc23)cc1 | 392.366 | 1.81772 | 97.14 | 4 | 29 | 0 | 7 | 0.491633 |
5ov8 | 1.8 | 2,018 | AXN | A | 801 | kd | = | 18 | uM | -4.744727 | MOAD | Kd=18.0uM | P55201,P55201 | Peregrin,Peregrin | CC(C)Cc1ccc(S(=O)(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)c(=O)n3C)cc1 | 470.595 | 2.8367 | 93.41 | 6 | 33 | 1 | 7 | 0.559422 |
5ov8 | 1.8 | 2,018 | AXN | B | 801 | kd | = | 18 | uM | -4.744727 | MOAD | Kd=18.0uM | P55201,P55201 | Peregrin,Peregrin | CC(C)Cc1ccc(S(=O)(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)c(=O)n3C)cc1 | 470.595 | 2.8367 | 93.41 | 6 | 33 | 1 | 7 | 0.559422 |
5ov9 | 2.4 | 2,017 | CVI | A | 609 | ic50 | = | 2.2 | uM | -5.657577 | MOAD | ic50=2.2uM | P21836 | Acetylcholinesterase | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 | 372.536 | 4.4596 | 9.49 | 4 | 28 | 0 | 2 | 0.733208 |
5ov9 | 2.4 | 2,017 | CVI | A | 608 | ic50 | = | 2.2 | uM | -5.657577 | MOAD | ic50=2.2uM | P21836 | Acetylcholinesterase | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 | 372.536 | 4.4596 | 9.49 | 4 | 28 | 0 | 2 | 0.733208 |
5ov9 | 2.4 | 2,017 | CVI | B | 602 | ic50 | = | 2.2 | uM | -5.657577 | MOAD | ic50=2.2uM | P21836 | Acetylcholinesterase | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 | 372.536 | 4.4596 | 9.49 | 4 | 28 | 0 | 2 | 0.733208 |
5ov9 | 2.4 | 2,017 | CVI | B | 603 | ic50 | = | 2.2 | uM | -5.657577 | MOAD | ic50=2.2uM | P21836 | Acetylcholinesterase | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 | 372.536 | 4.4596 | 9.49 | 4 | 28 | 0 | 2 | 0.733208 |
5ove | 1.85 | 2,019 | AXE | A | 1104 | ic50 | = | 320 | nM | -6.49485 | MOAD | ic50=320.0nM | Q07889 | Son of sevenless homolog 1 | COc1cc2ncnc(N[C@H](C)c3cccc4ccccc34)c2cc1OC | 359.429 | 4.9733 | 56.27 | 5 | 27 | 1 | 5 | 0.54491 |
5ovf | 2.01 | 2,019 | AWT | A | 1101 | ic50 | = | 140 | nM | -6.853872 | MOAD | ic50=140.0nM | Q07889 | Son of sevenless homolog 1 | COc1cc2nc(C)nc(N[C@H](C)c3cccc(-c4cn[nH]c4)c3)c2cc1OC | 389.459 | 4.51862 | 84.95 | 6 | 29 | 2 | 6 | 0.504347 |
5ovg | 2.3 | 2,019 | AWZ | A | 1101 | ic50 | = | 400 | nM | -6.39794 | MOAD | ic50=400.0nM | Q07889 | Son of sevenless homolog 1 | COc1cc2nc(C)nc(N[C@H](C)c3ccc(-c4cnc5n4CCC5)s3)c2cc1OC | 435.553 | 4.99972 | 74.09 | 6 | 31 | 1 | 8 | 0.459416 |
5ovh | 2.3 | 2,019 | AWW | A | 1101 | ic50 | = | 280 | nM | -6.552842 | MOAD | ic50=280.0nM | Q07889 | Son of sevenless homolog 1 | COC1=C(OC)Cc2c(nc(C)nc2N[C@H](C)c2ccc(-c3ccccc3CO)s2)C1 | 437.565 | 4.78192 | 76.5 | 7 | 31 | 2 | 7 | 0.55389 |
5ovi | 2.2 | 2,019 | AXH | A | 2001 | ic50 | = | 21 | nM | -7.677781 | MOAD | ic50=21.0nM | Q07889 | Son of sevenless homolog 1 | C[NH2+]Cc1ccccc1-c1csc([C@@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1 | 449.6 | 4.55022 | 72.88 | 8 | 32 | 2 | 6 | 0.412869 |
5ovr | 2.15 | 2,017 | AXK | A | 601 | kd | = | 27.2 | uM | -4.565431 | MOAD | Kd=27.2uM | P54829 | Tyrosine-protein phosphatase non-receptor type 5 | O=P([O-])([O-])[C@H](O)c1ccc(-c2cccc([C@@H](O)c3ccc(Cl)c(Cl)c3)c2)cc1 | 437.215 | 3.6467 | 103.65 | 5 | 28 | 2 | 5 | 0.593605 |
5ovx | 2.1 | 2,017 | AY5 | A | 601 | kd | = | 31.4 | uM | -4.50307 | MOAD | Kd=31.4uM | P54829 | Tyrosine-protein phosphatase non-receptor type 5 | O=P([O-])([O-])[C@H](O)c1ccc(-c2cccc([C@H](O)c3ccc(Cl)c(Cl)c3)c2)cc1 | 437.215 | 3.6467 | 103.65 | 5 | 28 | 2 | 5 | 0.593605 |
5ow1 | 2.05 | 2,017 | AY8 | A | 601 | kd | = | 70.4 | uM | -4.152427 | MOAD | Kd=70.4uM | P54829 | Tyrosine-protein phosphatase non-receptor type 5 | O=P([O-])([O-])C(F)(F)c1cccc(-c2cccc(C3CCCCC3)c2O)c1 | 380.327 | 4.0699 | 83.42 | 4 | 26 | 1 | 4 | 0.810784 |
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