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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5nwd | 1.45 | 2,018 | 9C8 | B | 1201 | ic50 | = | 10 | nM | -8 | MOAD | ic50=10.0nM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | CCN(CC)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1 | 293.37 | 3.4363 | 48.99 | 4 | 22 | 1 | 3 | 0.801378 |
5nwe | 2.0 | 2,018 | G39 | A | 503 | kd | = | 13,200 | nM | -4.879426 | MOAD | Kd=13200.0nM | C3W6G3 | Neuraminidase | CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O | 284.356 | -1.2446 | 106.1 | 6 | 20 | 2 | 4 | 0.635667 |
5nwe | 2.0 | 2,018 | G39 | B | 503 | kd | = | 13,200 | nM | -4.879426 | MOAD | Kd=13200.0nM | C3W6G3 | Neuraminidase | CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O | 284.356 | -1.2446 | 106.1 | 6 | 20 | 2 | 4 | 0.635667 |
5nwe | 2.0 | 2,018 | G39 | C | 503 | kd | = | 13,200 | nM | -4.879426 | MOAD | Kd=13200.0nM | C3W6G3 | Neuraminidase | CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O | 284.356 | -1.2446 | 106.1 | 6 | 20 | 2 | 4 | 0.635667 |
5nwe | 2.0 | 2,018 | G39 | D | 503 | kd | = | 13,200 | nM | -4.879426 | MOAD | Kd=13200.0nM | C3W6G3 | Neuraminidase | CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O | 284.356 | -1.2446 | 106.1 | 6 | 20 | 2 | 4 | 0.635667 |
5nwg | 1.4 | 2,018 | 9CB | A | 1203 | ic50 | = | 660 | nM | -6.180456 | MOAD | ic50=660.0nM | Q9H2K2,Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2,Tankyrase-2 | CN(CCO)c1ccc(-c2nc3cc(Cl)ccc3c(=O)[nH]2)cc1 | 329.787 | 2.672 | 69.22 | 4 | 23 | 2 | 4 | 0.771834 |
5nwg | 1.4 | 2,018 | 9CB | B | 1204 | ic50 | = | 660 | nM | -6.180456 | MOAD | ic50=660.0nM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | CN(CCO)c1ccc(-c2nc3cc(Cl)ccc3c(=O)[nH]2)cc1 | 329.787 | 2.672 | 69.22 | 4 | 23 | 2 | 4 | 0.771834 |
5nxg | 1.2 | 2,018 | RA1 | A | 302 | ki | = | 2.8 | nM | -8.552842 | MOAD | Ki=2.8nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 | 355.759 | 2.1479 | 132.4 | 4 | 23 | 2 | 5 | 0.63999 |
5nxi | 1.16 | 2,018 | 9DE | A | 302 | ki | = | 217.4 | nM | -6.66274 | MOAD | Ki=217.4nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1 | 391.268 | 1.8973 | 106.33 | 4 | 21 | 2 | 4 | 0.83026 |
5nxo | 1.2 | 2,018 | 9HK | A | 302 | ki | = | 4.9 | nM | -8.309804 | MOAD | Ki=4.9nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1 | 292.316 | 1.833 | 103.3 | 4 | 20 | 1 | 4 | 0.685356 |
5nxo | 1.2 | 2,018 | 9HK | A | 303 | ki | = | 4.9 | nM | -8.309804 | MOAD | Ki=4.9nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1 | 292.316 | 1.833 | 103.3 | 4 | 20 | 1 | 4 | 0.685356 |
5nxp | 1.25 | 2,018 | 9DH | A | 302 | ki | = | 10.2 | nM | -7.9914 | MOAD | Ki=10.2nM | P00918 | Carbonic anhydrase 2 | CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)c1ccccc1 | 319.386 | 1.4089 | 92.5 | 5 | 22 | 2 | 4 | 0.871244 |
5nxv | 1.1 | 2,018 | 9E2 | A | 302 | ki | = | 3.5 | nM | -8.455932 | MOAD | Ki=3.5nM | P00918 | Carbonic anhydrase 2 | Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1ccc(S(N)(=O)=O)cc1 | 373.778 | 1.03922 | 150.22 | 5 | 24 | 2 | 7 | 0.589872 |
5nxw | 1.1 | 2,018 | RA9 | A | 302 | ki | = | 57.4 | nM | -7.241088 | MOAD | Ki=57.4nM | P00918 | Carbonic anhydrase 2 | Nc1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)s1 | 345.431 | 0.4985 | 141.06 | 5 | 21 | 3 | 8 | 0.66982 |
5nxw | 1.1 | 2,018 | RA9 | A | 303 | ki | = | 57.4 | nM | -7.241088 | MOAD | Ki=57.4nM | P00918 | Carbonic anhydrase 2 | Nc1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)s1 | 345.431 | 0.4985 | 141.06 | 5 | 21 | 3 | 8 | 0.66982 |
5ny1 | 1.1 | 2,018 | 9E5 | A | 302 | ki | = | 366.7 | nM | -6.435689 | MOAD | Ki=366.7nM | P00918 | Carbonic anhydrase 2 | Cc1ccc2c(C)c(C(=O)NCc3ccc(S(N)(=O)=O)cc3)oc2c1C | 372.446 | 2.93546 | 102.4 | 4 | 26 | 2 | 4 | 0.734802 |
5ny3 | 1.4 | 2,018 | 9E8 | A | 302 | ki | = | 33.9 | nM | -7.4698 | MOAD | Ki=33.9nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1 | 353.831 | 2.3516 | 101.29 | 5 | 23 | 3 | 3 | 0.768478 |
5ny6 | 1.1 | 2,018 | R92 | A | 303 | ki | = | 13.5 | nM | -7.869666 | MOAD | Ki=13.5nM | P00918 | Carbonic anhydrase 2 | C[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)c1ccccc1O | 354.815 | 2.184 | 109.49 | 4 | 23 | 3 | 4 | 0.781163 |
5nya | 1.2 | 2,018 | FB2 | A | 302 | ki | = | 415.6 | nM | -6.381324 | MOAD | Ki=415.6nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccccc1 | 157.194 | 0.334 | 60.16 | 1 | 10 | 1 | 2 | 0.638364 |
5nyh | 1.65 | 2,018 | 9EK | A | 301 | kd | = | 18.7 | nM | -7.728158 | MOAD | Kd=18.7nM | P07900 | Heat shock protein HSP 90-alpha | CN(C(=O)c1cc2c(C(=O)N3CCCC3)[nH]nc2cc1O)c1ccc(N2CCOCC2)cc1 | 449.511 | 2.6177 | 102 | 4 | 33 | 2 | 6 | 0.634979 |
5nyi | 1.44 | 2,018 | 2EQ | A | 301 | ic50 | <= | 10,000 | nM | -5 | BindingDB | IC50=<10000nM | P07900 | Heat shock protein HSP 90-alpha | CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(C[NH+]2CCOCC2)cc1 | 458.922 | 2.238 | 109.26 | 6 | 32 | 4 | 6 | 0.450818 |
5nz4 | 1.36 | 2,018 | G39 | A | 503 | kd | = | 520 | nM | -6.283997 | MOAD | Kd=520.0nM | C3W6G3 | neuraminidase | CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O | 284.356 | -1.2446 | 106.1 | 6 | 20 | 2 | 4 | 0.635667 |
5nz4 | 1.36 | 2,018 | G39 | B | 503 | kd | = | 520 | nM | -6.283997 | MOAD | Kd=520.0nM | C3W6G3 | neuraminidase | CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O | 284.356 | -1.2446 | 106.1 | 6 | 20 | 2 | 4 | 0.635667 |
5nze | 1.69 | 2,018 | G39 | A | 503 | kd | = | 410 | nM | -6.387216 | MOAD | Kd=410.0nM | C3W6G3 | Neuraminidase | CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O | 284.356 | -1.2446 | 106.1 | 6 | 20 | 2 | 4 | 0.635667 |
5nze | 1.69 | 2,018 | G39 | B | 503 | kd | = | 410 | nM | -6.387216 | MOAD | Kd=410.0nM | C3W6G3 | Neuraminidase | CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O | 284.356 | -1.2446 | 106.1 | 6 | 20 | 2 | 4 | 0.635667 |
5nzf | 1.75 | 2,018 | G39 | A | 503 | ki | = | 94,000 | nM | -4.026872 | MOAD | Ki=94000.0nM | C3W6G3 | Neuraminidase | CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O | 284.356 | -1.2446 | 106.1 | 6 | 20 | 2 | 4 | 0.635667 |
5nzf | 1.75 | 2,018 | G39 | B | 503 | ki | = | 94,000 | nM | -4.026872 | MOAD | Ki=94000.0nM | C3W6G3 | Neuraminidase | CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O | 284.356 | -1.2446 | 106.1 | 6 | 20 | 2 | 4 | 0.635667 |
5nzf | 1.75 | 2,018 | G39 | C | 503 | ki | = | 94,000 | nM | -4.026872 | MOAD | Ki=94000.0nM | C3W6G3 | Neuraminidase | CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O | 284.356 | -1.2446 | 106.1 | 6 | 20 | 2 | 4 | 0.635667 |
5nzf | 1.75 | 2,018 | G39 | D | 503 | ki | = | 94,000 | nM | -4.026872 | MOAD | Ki=94000.0nM | C3W6G3 | Neuraminidase | CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O | 284.356 | -1.2446 | 106.1 | 6 | 20 | 2 | 4 | 0.635667 |
5nzn | 1.73 | 2,018 | G39 | A | 503 | ki | = | 220,000 | nM | -3.657577 | MOAD | Ki=220000.0nM | C3W6G3 | Neuraminidase | CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O | 284.356 | -1.2446 | 106.1 | 6 | 20 | 2 | 4 | 0.635667 |
5nzn | 1.73 | 2,018 | G39 | B | 503 | ki | = | 220,000 | nM | -3.657577 | MOAD | Ki=220000.0nM | C3W6G3 | Neuraminidase | CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O | 284.356 | -1.2446 | 106.1 | 6 | 20 | 2 | 4 | 0.635667 |
5nzn | 1.73 | 2,018 | G39 | C | 503 | ki | = | 220,000 | nM | -3.657577 | MOAD | Ki=220000.0nM | C3W6G3 | Neuraminidase | CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O | 284.356 | -1.2446 | 106.1 | 6 | 20 | 2 | 4 | 0.635667 |
5nzn | 1.73 | 2,018 | G39 | D | 503 | ki | = | 220,000 | nM | -3.657577 | MOAD | Ki=220000.0nM | C3W6G3 | Neuraminidase | CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O | 284.356 | -1.2446 | 106.1 | 6 | 20 | 2 | 4 | 0.635667 |
5nzo | 1.29 | 2,017 | 9EZ | A | 301 | kd | = | 5,800,000 | nM | -2.236572 | BindingDB | Kd=5800000nM | O43175 | D-3-phosphoglycerate dehydrogenase | Cn1nc(-c2ccccc2)cc1N | 173.219 | 1.6693 | 43.84 | 1 | 13 | 1 | 3 | 0.71245 |
5nzo | 1.29 | 2,017 | 9EZ | B | 301 | kd | = | 5,800,000 | nM | -2.236572 | BindingDB | Kd=5800000nM | O43175 | D-3-phosphoglycerate dehydrogenase | Cn1nc(-c2ccccc2)cc1N | 173.219 | 1.6693 | 43.84 | 1 | 13 | 1 | 3 | 0.71245 |
5nzp | 1.3 | 2,017 | 9EW | A | 301 | kd | = | 6.5 | mM | -2.187087 | MOAD | Kd=6.5mM | O43175 | D-3-phosphoglycerate dehydrogenase | Oc1noc2ccccc12 | 135.122 | 1.5334 | 46.26 | 0 | 10 | 1 | 3 | 0.595426 |
5nzp | 1.3 | 2,017 | 9EW | B | 301 | kd | = | 6.5 | mM | -2.187087 | MOAD | Kd=6.5mM | O43175 | D-3-phosphoglycerate dehydrogenase | Oc1noc2ccccc12 | 135.122 | 1.5334 | 46.26 | 0 | 10 | 1 | 3 | 0.595426 |
5nzq | 1.5 | 2,017 | 5AO | A | 401 | kd | = | 9,300,000 | nM | -2.031517 | BindingDB | Kd=9300000nM | O43175 | D-3-phosphoglycerate dehydrogenase | Nc1cccc(-c2cnco2)c1 | 160.176 | 1.9238 | 52.05 | 1 | 12 | 1 | 3 | 0.648202 |
5nzq | 1.5 | 2,017 | 5AO | B | 401 | kd | = | 9,300,000 | nM | -2.031517 | BindingDB | Kd=9300000nM | O43175 | D-3-phosphoglycerate dehydrogenase | Nc1cccc(-c2cnco2)c1 | 160.176 | 1.9238 | 52.05 | 1 | 12 | 1 | 3 | 0.648202 |
5o07 | 1.8 | 2,017 | 1VQ | A | 302 | ki | = | 33.8 | nM | -7.471083 | MOAD | Ki=33.8nM | P00918 | Carbonic anhydrase 2 | Cc1ncc([N+](=O)[O-])n1CCOS(N)(=O)=O | 250.236 | -0.68018 | 130.35 | 5 | 16 | 1 | 7 | 0.543755 |
5o0a | 1.805 | 2,017 | 9FH | A | 201 | kd | = | 0.58 | mM | -3.236572 | MOAD | Kd=0.58mM | B1MDL6,B1MDL6 | Phosphopantetheine adenylyltransferase,Phosphopantetheine adenylyltransferase | Cc1c(C(=O)[O-])cnn1-c1ccccc1 | 201.205 | 0.54422 | 57.95 | 2 | 15 | 0 | 4 | 0.712272 |
5o0a | 1.805 | 2,017 | 9FH | B | 201 | kd | = | 0.58 | mM | -3.236572 | MOAD | Kd=0.58mM | B1MDL6,B1MDL6 | Phosphopantetheine adenylyltransferase,Phosphopantetheine adenylyltransferase | Cc1c(C(=O)[O-])cnn1-c1ccccc1 | 201.205 | 0.54422 | 57.95 | 2 | 15 | 0 | 4 | 0.712272 |
5o0a | 1.805 | 2,017 | 9FH | C | 201 | kd | = | 0.58 | mM | -3.236572 | MOAD | Kd=0.58mM | B1MDL6,B1MDL6 | Phosphopantetheine adenylyltransferase,Phosphopantetheine adenylyltransferase | Cc1c(C(=O)[O-])cnn1-c1ccccc1 | 201.205 | 0.54422 | 57.95 | 2 | 15 | 0 | 4 | 0.712272 |
5o0b | 1.735 | 2,017 | 9FE | A | 201 | kd | = | 66 | uM | -4.180456 | MOAD | Kd=66.0uM | B1MDL6 | Phosphopantetheine adenylyltransferase | O=C([O-])c1ccc2[nH]nc(Br)c2c1 | 240.036 | 0.6889 | 68.81 | 1 | 13 | 1 | 3 | 0.796621 |
5o0b | 1.735 | 2,017 | 9FE | A | 202 | kd | = | 66 | uM | -4.180456 | MOAD | Kd=66.0uM | B1MDL6,B1MDL6 | Phosphopantetheine adenylyltransferase,Phosphopantetheine adenylyltransferase | O=C([O-])c1ccc2[nH]nc(Br)c2c1 | 240.036 | 0.6889 | 68.81 | 1 | 13 | 1 | 3 | 0.796621 |
5o0b | 1.735 | 2,017 | 9FE | B | 201 | kd | = | 66 | uM | -4.180456 | MOAD | Kd=66.0uM | B1MDL6 | Phosphopantetheine adenylyltransferase | O=C([O-])c1ccc2[nH]nc(Br)c2c1 | 240.036 | 0.6889 | 68.81 | 1 | 13 | 1 | 3 | 0.796621 |
5o0b | 1.735 | 2,017 | 9FE | B | 202 | kd | = | 66 | uM | -4.180456 | MOAD | Kd=66.0uM | B1MDL6,B1MDL6 | Phosphopantetheine adenylyltransferase,Phosphopantetheine adenylyltransferase | O=C([O-])c1ccc2[nH]nc(Br)c2c1 | 240.036 | 0.6889 | 68.81 | 1 | 13 | 1 | 3 | 0.796621 |
5o0b | 1.735 | 2,017 | 9FE | C | 201 | kd | = | 66 | uM | -4.180456 | MOAD | Kd=66.0uM | B1MDL6 | Phosphopantetheine adenylyltransferase | O=C([O-])c1ccc2[nH]nc(Br)c2c1 | 240.036 | 0.6889 | 68.81 | 1 | 13 | 1 | 3 | 0.796621 |
5o0b | 1.735 | 2,017 | 9FE | C | 202 | kd | = | 66 | uM | -4.180456 | MOAD | Kd=66.0uM | B1MDL6,B1MDL6 | Phosphopantetheine adenylyltransferase,Phosphopantetheine adenylyltransferase | O=C([O-])c1ccc2[nH]nc(Br)c2c1 | 240.036 | 0.6889 | 68.81 | 1 | 13 | 1 | 3 | 0.796621 |
5o0j | 1.81 | 2,018 | 8BR | A | 501 | kd | = | 16.85 | uM | -4.7734 | MOAD | Kd=16.85uM | O58328 | ADP-dependent glucokinase | Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 424.104 | -2.3645 | 191.73 | 4 | 24 | 3 | 12 | 0.351177 |
5o0j | 1.81 | 2,018 | 8BR | A | 502 | kd | = | 16.85 | uM | -4.7734 | MOAD | Kd=16.85uM | O58328 | ADP-dependent glucokinase | Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 424.104 | -2.3645 | 191.73 | 4 | 24 | 3 | 12 | 0.351177 |
5o11 | 2.4 | 2,017 | 3NG | A | 401 | ic50 | = | 0.216 | uM | -6.665546 | MOAD | ic50=0.216uM | P11309 | Serine/threonine-protein kinase pim-1 | O=C([O-])c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 | 348.769 | 3.5435 | 77.94 | 3 | 25 | 1 | 5 | 0.572803 |
5o13 | 2.44 | 2,017 | 9G5 | A | 401 | ki | = | 5 | nM | -8.30103 | BindingDB | IC50=5nM,Ki=5nM | P11309 | Serine/threonine-protein kinase pim-1 | C[N@@H+]1CCCN(C(=O)c2cccc(-c3ccc(/C=C4/C(=O)Nc5ccc(Cl)cc54)o3)c2)CC1 | 462.957 | 3.4533 | 66.99 | 3 | 33 | 2 | 3 | 0.585746 |
5o1a | 1.44 | 2,018 | 9H5 | A | 402 | kd | = | 30 | uM | -4.522879 | MOAD | Kd=30.0uM | P04637 | Cellular tumor antigen p53 | C[NH+]1CCN(C(=O)c2cc(I)c(-n3cccc3)c(I)c2O)CC1 | 538.147 | 1.3626 | 49.91 | 2 | 23 | 2 | 3 | 0.568536 |
5o1a | 1.44 | 2,018 | 9H5 | B | 402 | kd | = | 30 | uM | -4.522879 | MOAD | Kd=30.0uM | P04637 | Cellular tumor antigen p53 | C[NH+]1CCN(C(=O)c2cc(I)c(-n3cccc3)c(I)c2O)CC1 | 538.147 | 1.3626 | 49.91 | 2 | 23 | 2 | 3 | 0.568536 |
5o1b | 1.43 | 2,018 | 9H2 | A | 402 | kd | = | 20 | uM | -4.69897 | MOAD | Kd=20.0uM | P04637 | Cellular tumor antigen p53 | OCc1cc(I)c(-n2cccc2)c(I)c1O | 441.006 | 2.8844 | 45.39 | 2 | 16 | 2 | 3 | 0.705176 |
5o1b | 1.43 | 2,018 | 9H2 | B | 402 | kd | = | 20 | uM | -4.69897 | MOAD | Kd=20.0uM | P04637 | Cellular tumor antigen p53 | OCc1cc(I)c(-n2cccc2)c(I)c1O | 441.006 | 2.8844 | 45.39 | 2 | 16 | 2 | 3 | 0.705176 |
5o1c | 1.32 | 2,018 | 9GZ | A | 402 | kd | = | 113 | uM | -3.946922 | MOAD | Kd=113.0uM | P04637 | Cellular tumor antigen p53 | O=C([O-])c1cc(-c2ccc(F)cc2)c(-n2cccc2)c(I)c1O | 422.173 | 2.9571 | 65.29 | 3 | 23 | 1 | 4 | 0.660757 |
5o1c | 1.32 | 2,018 | 9GZ | B | 402 | kd | = | 113 | uM | -3.946922 | MOAD | Kd=113.0uM | P04637 | Cellular tumor antigen p53 | O=C([O-])c1cc(-c2ccc(F)cc2)c(-n2cccc2)c(I)c1O | 422.173 | 2.9571 | 65.29 | 3 | 23 | 1 | 4 | 0.660757 |
5o1d | 1.36 | 2,018 | 9GW | A | 402 | kd | = | 22 | uM | -4.657577 | MOAD | Kd=22.0uM | P04637 | Cellular tumor antigen p53 | CCCOc1cc(C(=O)[O-])c(O)c(I)c1-n1cccc1 | 386.165 | 1.9398 | 74.52 | 5 | 20 | 1 | 5 | 0.797659 |
5o1d | 1.36 | 2,018 | 9GW | B | 404 | kd | = | 22 | uM | -4.657577 | MOAD | Kd=22.0uM | P04637 | Cellular tumor antigen p53 | CCCOc1cc(C(=O)[O-])c(O)c(I)c1-n1cccc1 | 386.165 | 1.9398 | 74.52 | 5 | 20 | 1 | 5 | 0.797659 |
5o1e | 1.3 | 2,018 | 9GT | A | 402 | kd | = | 33 | uM | -4.481486 | MOAD | Kd=33.0uM | P04637 | Cellular tumor antigen p53 | C=CCOc1cc(C(=O)[O-])c(O)c(I)c1-n1cccc1 | 384.149 | 1.7158 | 74.52 | 5 | 20 | 1 | 5 | 0.629514 |
5o1e | 1.3 | 2,018 | 9GT | B | 402 | kd | = | 33 | uM | -4.481486 | MOAD | Kd=33.0uM | P04637 | Cellular tumor antigen p53 | C=CCOc1cc(C(=O)[O-])c(O)c(I)c1-n1cccc1 | 384.149 | 1.7158 | 74.52 | 5 | 20 | 1 | 5 | 0.629514 |
5o1f | 1.38 | 2,018 | 9GQ | A | 402 | kd | = | 30 | uM | -4.522879 | MOAD | Kd=30.0uM | P04637 | Cellular tumor antigen p53 | CCCCOc1cc(C(=O)[O-])c(O)c(I)c1-n1cccc1 | 400.192 | 2.3299 | 74.52 | 6 | 21 | 1 | 5 | 0.596924 |
5o1f | 1.38 | 2,018 | 9GQ | B | 402 | kd | = | 30 | uM | -4.522879 | MOAD | Kd=30.0uM | P04637 | Cellular tumor antigen p53 | CCCCOc1cc(C(=O)[O-])c(O)c(I)c1-n1cccc1 | 400.192 | 2.3299 | 74.52 | 6 | 21 | 1 | 5 | 0.596924 |
5o1g | 1.35 | 2,018 | 9GK | A | 402 | kd | = | 116 | uM | -3.935542 | MOAD | Kd=116.0uM | P04637 | Cellular tumor antigen p53 | O=C([O-])c1cc(OCCc2ccccc2)c(-n2cccc2)c(I)c1O | 448.236 | 2.7725 | 74.52 | 6 | 25 | 1 | 5 | 0.589151 |
5o1g | 1.35 | 2,018 | 9GK | B | 402 | kd | = | 116 | uM | -3.935542 | MOAD | Kd=116.0uM | P04637 | Cellular tumor antigen p53 | O=C([O-])c1cc(OCCc2ccccc2)c(-n2cccc2)c(I)c1O | 448.236 | 2.7725 | 74.52 | 6 | 25 | 1 | 5 | 0.589151 |
5o1h | 1.32 | 2,018 | 9GN | A | 402 | kd | = | 14 | uM | -4.853872 | MOAD | Kd=14.0uM | P04637 | Cellular tumor antigen p53 | CCCSc1cc(C(=O)[O-])c(O)c(I)c1-n1cccc1 | 402.233 | 2.6531 | 65.29 | 5 | 20 | 1 | 5 | 0.617201 |
5o1h | 1.32 | 2,018 | 9GN | B | 402 | kd | = | 14 | uM | -4.853872 | MOAD | Kd=14.0uM | P04637 | Cellular tumor antigen p53 | CCCSc1cc(C(=O)[O-])c(O)c(I)c1-n1cccc1 | 402.233 | 2.6531 | 65.29 | 5 | 20 | 1 | 5 | 0.617201 |
5o1i | 1.4 | 2,018 | 9GH | A | 402 | kd | = | 4 | uM | -5.39794 | MOAD | Kd=4.0uM | P04637 | Cellular tumor antigen p53 | CCN(CC)c1nc2c(C(=O)[O-])c(O)c(I)c(-n3cccc3)c2s1 | 456.285 | 2.6069 | 81.42 | 5 | 24 | 1 | 7 | 0.597533 |
5o2d | 1.6 | 2,017 | 9HH | A | 1201 | kd | = | 2,100 | nM | -5.677781 | BindingDB | IC50=900nM,Kd=2100nM | Q460N5 | Poly [ADP-ribose] polymerase 14 | CS(=O)(=O)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12 | 336.416 | 4.3596 | 61.96 | 3 | 24 | 2 | 2 | 0.583764 |
5o2j | 1.52 | 2,017 | 2PO | A | 301 | kd | = | 0.24 | uM | -6.619789 | MOAD | Kd=0.24uM | O69052 | Probable phosphite transport system-binding protein PtxB | O=[PH]([O-])[O-] | 79.979 | -1.9033 | 63.19 | 0 | 4 | 0 | 3 | 0.318965 |
5o2t | 2.19 | 2,017 | GSP | A | 202 | kd | = | 3.9 | nM | -8.408935 | MOAD | Kd=3.9nM | P01116 | GTPase KRas | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(O)(O)=S)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 537.233 | -3.4833 | 287.69 | 8 | 32 | 6 | 16 | 0.178138 |
5o37 | 1.37 | 2,017 | GB | A | 301 | kd | = | 40.64 | uM | -4.391046 | MOAD | Kd=40.64uM | O69052 | Probable phosphite transport system-binding protein PtxB | CP(=O)([O-])[O-] | 94.006 | -1.4701 | 63.19 | 0 | 5 | 0 | 3 | 0.344038 |
5o39 | 1.74 | 2,018 | 31O | A | 501 | kd | = | 1,470 | nM | -5.832683 | BindingDB | Kd=1470nM | P25440 | Bromodomain-containing protein 2 | COC(=O)[C@H](C)[C@@H]1[NH+]=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21 | 425.896 | 2.01952 | 80.21 | 4 | 30 | 1 | 6 | 0.646735 |
5o3q | 1.75 | 2,018 | CMP | A | 200 | kd | = | 2.1 | uM | -5.677781 | MOAD | Kd=2.1uM | P73954,P73954 | Membrane-associated protein slr1513,Membrane-associated protein slr1513 | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O | 328.201 | -1.4494 | 157.67 | 1 | 22 | 2 | 11 | 0.593077 |
5o3q | 1.75 | 2,018 | CMP | B | 201 | kd | = | 2.1 | uM | -5.677781 | MOAD | Kd=2.1uM | P73954,P73954 | Membrane-associated protein slr1513,Membrane-associated protein slr1513 | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O | 328.201 | -1.4494 | 157.67 | 1 | 22 | 2 | 11 | 0.593077 |
5o3q | 1.75 | 2,018 | CMP | B | 202 | kd | = | 2.1 | uM | -5.677781 | MOAD | Kd=2.1uM | P73954,P73954 | Membrane-associated protein slr1513,Membrane-associated protein slr1513 | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O | 328.201 | -1.4494 | 157.67 | 1 | 22 | 2 | 11 | 0.593077 |
5o3r | 1.9 | 2,018 | AMP | A | 201 | kd | = | 10.1 | uM | -4.995679 | MOAD | Kd=10.1uM | P73954,P73954 | Membrane-associated protein slr1513,Membrane-associated protein slr1513 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
5o3r | 1.9 | 2,018 | AMP | A | 202 | kd | = | 10.1 | uM | -4.995679 | MOAD | Kd=10.1uM | P73954,P73954 | Membrane-associated protein slr1513,Membrane-associated protein slr1513 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
5o3r | 1.9 | 2,018 | AMP | C | 200 | kd | = | 10.1 | uM | -4.995679 | MOAD | Kd=10.1uM | P73954,P73954 | Membrane-associated protein slr1513,Membrane-associated protein slr1513 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
5o42 | 1.76 | 2,018 | 9JW | A | 304 | ki | = | 1.5 | nM | -8.823909 | MOAD | Ki=1.5nM | Q9BPX1 | 17-beta-hydroxysteroid dehydrogenase 14 | C=C(c1ccc(F)c(O)c1)c1cccc(-c2cccc(O)c2F)n1 | 325.314 | 4.4995 | 53.35 | 3 | 24 | 2 | 3 | 0.745321 |
5o43 | 1.5 | 2,018 | 9JQ | A | 304 | ki | = | 42 | nM | -7.376751 | MOAD | Ki=42.0nM | Q9BPX1 | 17-beta-hydroxysteroid dehydrogenase 14 | CN(c1ccc(F)c(O)c1)c1cccc(-c2cccc(O)c2F)n1 | 328.318 | 4.2059 | 56.59 | 3 | 24 | 2 | 4 | 0.756218 |
5o4f | 2.1 | 2,017 | 8VE | A | 302 | ki | = | 208 | uM | -3.681937 | MOAD | Ki=208.0uM | P42264 | Glutamate receptor ionotropic, kainate 3 | CN1N=C(C(=O)[O-])[C@@H]2[C@@H](C(=O)[O-])[NH2+]C[C@@H]21 | 212.185 | -5.282 | 112.47 | 2 | 15 | 1 | 6 | 0.490974 |
5o4f | 2.1 | 2,017 | 8VE | B | 305 | ki | = | 208 | uM | -3.681937 | MOAD | Ki=208.0uM | P42264 | Glutamate receptor ionotropic, kainate 3 | CN1N=C(C(=O)[O-])[C@@H]2[C@@H](C(=O)[O-])[NH2+]C[C@@H]21 | 212.185 | -5.282 | 112.47 | 2 | 15 | 1 | 6 | 0.490974 |
5o4s | 1.75 | 2,018 | 9KW | A | 801 | ic50 | = | 3.4 | uM | -5.468521 | MOAD | ic50=3.4uM | P55201,P55201 | Peregrin,Peregrin | Cn1c(=O)c(=O)n(C)c2cc(N3CCOCC3)c(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc21 | 484.578 | 1.7534 | 102.64 | 4 | 34 | 1 | 8 | 0.566375 |
5o4s | 1.75 | 2,018 | 9KW | B | 801 | ic50 | = | 3.4 | uM | -5.468521 | MOAD | ic50=3.4uM | P55201,P55201 | Peregrin,Peregrin | Cn1c(=O)c(=O)n(C)c2cc(N3CCOCC3)c(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc21 | 484.578 | 1.7534 | 102.64 | 4 | 34 | 1 | 8 | 0.566375 |
5o4t | 1.5 | 2,018 | 9KT | A | 801 | ic50 | >= | 400,000 | nM | -3.39794 | BindingDB | IC50=>400000nM | P55201 | Peregrin | Cn1c(=O)c(=O)n(C)c2ccccc21 | 190.202 | 0.2372 | 44 | 0 | 14 | 0 | 4 | 0.558317 |
5o50 | 1.9 | 2,017 | 9L2 | A | 902 | ki | = | 3,110 | nM | -5.50724 | BindingDB | Ki=3110nM | P00489 | Glycogen phosphorylase, muscle form | [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1nc(-c2ccccc2)c[nH]1 | 306.342 | -1.1588 | 126.24 | 3 | 22 | 5 | 5 | 0.488888 |
5o52 | 1.9 | 2,017 | 9LE | A | 902 | ki | = | 191 | nM | -6.718967 | BindingDB | Ki=191nM | P00489 | Glycogen phosphorylase, muscle form | [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1nc(-c2ccc3ccccc3c2)c[nH]1 | 356.402 | -0.0056 | 126.24 | 3 | 26 | 5 | 5 | 0.451327 |
5o52 | 1.9 | 2,017 | 9LE | A | 903 | ki | = | 191 | nM | -6.718967 | BindingDB | Ki=191nM | P00489 | Glycogen phosphorylase, muscle form | [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1nc(-c2ccc3ccccc3c2)c[nH]1 | 356.402 | -0.0056 | 126.24 | 3 | 26 | 5 | 5 | 0.451327 |
5o55 | 1.45 | 2,018 | 9L5 | A | 802 | kd | = | 20,000 | nM | -4.69897 | BindingDB | Kd=20000nM | P55201 | Peregrin | CCn1c(=O)c(C)nc2cc(C(=O)N[C@@H](C)c3cnn(C)c3C)ccc21 | 353.426 | 2.25774 | 81.81 | 4 | 26 | 1 | 6 | 0.779911 |
5o56 | 2.45 | 2,017 | 9L8 | A | 902 | ki | = | 4,800 | nM | -5.318759 | BindingDB | Ki=4800nM | P00489 | Glycogen phosphorylase, muscle form | [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1nc(-c2ccc3ccccc3c2)n[nH]1 | 357.39 | -0.6106 | 139.13 | 3 | 26 | 5 | 6 | 0.423686 |
5o5a | 1.6 | 2,018 | 9LN | A | 802 | kd | = | 17,000 | nM | -4.769551 | BindingDB | Kd=17000nM | P55201 | Peregrin | CCn1c(=O)c(=O)[nH]c2cc(C(=O)N(C)Cc3cnn(-c4ccccc4)c3)ccc21 | 403.442 | 2.1676 | 92.99 | 5 | 30 | 1 | 6 | 0.517024 |
5o5f | 1.302 | 2,018 | 9LT | A | 801 | kd | >= | 50,000 | nM | -4.30103 | BindingDB | Kd=>50000nM | P55201 | Peregrin | CCn1c(=O)c(=O)[nH]c2cc(C(=O)N[C@H](c3cccc(F)c3)c3nccn3C)ccc21 | 421.432 | 2.1017 | 101.78 | 5 | 31 | 2 | 6 | 0.481999 |
5o5h | 1.85 | 2,018 | 9LK | A | 802 | kd | >= | 75,000 | nM | -4.124939 | BindingDB | Kd=>75000nM | P55201 | Peregrin | Cc1nc(C)c(C(=O)Nc2ccc(Oc3ccc(Cl)cc3)nc2)o1 | 343.77 | 4.38444 | 77.25 | 4 | 24 | 1 | 5 | 0.76 |
5o5h | 1.85 | 2,018 | 9LK | A | 801 | kd | >= | 75,000 | nM | -4.124939 | BindingDB | Kd=>75000nM | P55201 | Peregrin | Cc1nc(C)c(C(=O)Nc2ccc(Oc3ccc(Cl)cc3)nc2)o1 | 343.77 | 4.38444 | 77.25 | 4 | 24 | 1 | 5 | 0.76 |
5o6h | 1.29 | 2,018 | 9M2 | A | 2005 | ic50 | = | 0.013 | uM | -7.886057 | MOAD | ic50=0.013uM | P30419 | Glycylpeptide N-tetradecanoyltransferase 1 | Cc1nn(C)c(C)c1CCOc1cc(F)ccc1-c1ccc2n[nH]c(C[NH+](C)C)c2c1 | 422.528 | 2.98534 | 60.17 | 7 | 31 | 2 | 4 | 0.481439 |
5o6h | 1.29 | 2,018 | 9M2 | B | 2007 | ic50 | = | 0.013 | uM | -7.886057 | MOAD | ic50=0.013uM | P30419 | Glycylpeptide N-tetradecanoyltransferase 1 | Cc1nn(C)c(C)c1CCOc1cc(F)ccc1-c1ccc2n[nH]c(C[NH+](C)C)c2c1 | 422.528 | 2.98534 | 60.17 | 7 | 31 | 2 | 4 | 0.481439 |
5o6j | 1.45 | 2,018 | 9M8 | A | 2006 | ic50 | = | 4.6 | nM | -8.337242 | MOAD | ic50=4.6nM | P30419 | Glycylpeptide N-tetradecanoyltransferase 1 | Cc1nn(C)c(C)c1CCOc1c(F)cccc1-c1ccc2c(c1)c(C[NH+](C)C)nn2C | 436.555 | 2.99574 | 49.31 | 7 | 32 | 1 | 5 | 0.484633 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.