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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5qak | 1.9 | 2,018 | AV4 | B | 301 | kd | = | 220 | uM | -3.657577 | MOAD | Kd=220.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | CN(C)c1cccc(-c2cccc(C(=O)[O-])c2)c1 | 240.282 | 1.7831 | 43.37 | 3 | 18 | 0 | 3 | 0.821038 |
5qak | 1.9 | 2,018 | AV4 | C | 301 | kd | = | 220 | uM | -3.657577 | MOAD | Kd=220.0uM | Q6XEC0 | Beta-lactamase | CN(C)c1cccc(-c2cccc(C(=O)[O-])c2)c1 | 240.282 | 1.7831 | 43.37 | 3 | 18 | 0 | 3 | 0.821038 |
5qak | 1.9 | 2,018 | AV4 | D | 301 | kd | = | 220 | uM | -3.657577 | MOAD | Kd=220.0uM | Q6XEC0 | Beta-lactamase | CN(C)c1cccc(-c2cccc(C(=O)[O-])c2)c1 | 240.282 | 1.7831 | 43.37 | 3 | 18 | 0 | 3 | 0.821038 |
5qal | 1.95 | 2,018 | TVZ | A | 301 | kd | = | 350 | uM | -3.455932 | MOAD | Kd=350.0uM | Q6XEC0 | Beta-lactamase | NC(=O)c1ccc(-c2cccc(C(=O)[O-])c2)cc1 | 240.238 | 0.816 | 83.22 | 3 | 18 | 1 | 3 | 0.861434 |
5qal | 1.95 | 2,018 | TVZ | B | 301 | kd | = | 350 | uM | -3.455932 | MOAD | Kd=350.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | NC(=O)c1ccc(-c2cccc(C(=O)[O-])c2)cc1 | 240.238 | 0.816 | 83.22 | 3 | 18 | 1 | 3 | 0.861434 |
5qal | 1.95 | 2,018 | TVZ | C | 301 | kd | = | 350 | uM | -3.455932 | MOAD | Kd=350.0uM | Q6XEC0 | Beta-lactamase | NC(=O)c1ccc(-c2cccc(C(=O)[O-])c2)cc1 | 240.238 | 0.816 | 83.22 | 3 | 18 | 1 | 3 | 0.861434 |
5qal | 1.95 | 2,018 | TVZ | D | 301 | kd | = | 350 | uM | -3.455932 | MOAD | Kd=350.0uM | Q6XEC0 | Beta-lactamase | NC(=O)c1ccc(-c2cccc(C(=O)[O-])c2)cc1 | 240.238 | 0.816 | 83.22 | 3 | 18 | 1 | 3 | 0.861434 |
5qam | 1.87 | 2,018 | GA6 | A | 301 | kd | = | 100 | uM | -4 | MOAD | Kd=100.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | CS(=O)(=O)Nc1ccc(-c2cccc(C(=O)[O-])c2)cc1 | 290.32 | 1.0886 | 86.3 | 4 | 20 | 1 | 4 | 0.91282 |
5qam | 1.87 | 2,018 | GA6 | B | 302 | kd | = | 100 | uM | -4 | MOAD | Kd=100.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | CS(=O)(=O)Nc1ccc(-c2cccc(C(=O)[O-])c2)cc1 | 290.32 | 1.0886 | 86.3 | 4 | 20 | 1 | 4 | 0.91282 |
5qam | 1.87 | 2,018 | GA6 | C | 302 | kd | = | 100 | uM | -4 | MOAD | Kd=100.0uM | Q6XEC0 | Beta-lactamase | CS(=O)(=O)Nc1ccc(-c2cccc(C(=O)[O-])c2)cc1 | 290.32 | 1.0886 | 86.3 | 4 | 20 | 1 | 4 | 0.91282 |
5qam | 1.87 | 2,018 | GA6 | D | 304 | kd | = | 100 | uM | -4 | MOAD | Kd=100.0uM | Q6XEC0 | Beta-lactamase | CS(=O)(=O)Nc1ccc(-c2cccc(C(=O)[O-])c2)cc1 | 290.32 | 1.0886 | 86.3 | 4 | 20 | 1 | 4 | 0.91282 |
5qan | 2.3 | 2,018 | M8Q | A | 301 | kd | = | 110 | uM | -3.958607 | MOAD | Kd=110.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | CS(=O)(=O)NCc1cccc(-c2cccc(C(=O)[O-])c2)c1 | 304.347 | 0.7663 | 86.3 | 5 | 21 | 1 | 4 | 0.883567 |
5qan | 2.3 | 2,018 | M8Q | B | 301 | kd | = | 110 | uM | -3.958607 | MOAD | Kd=110.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | CS(=O)(=O)NCc1cccc(-c2cccc(C(=O)[O-])c2)c1 | 304.347 | 0.7663 | 86.3 | 5 | 21 | 1 | 4 | 0.883567 |
5qan | 2.3 | 2,018 | M8Q | C | 301 | kd | = | 110 | uM | -3.958607 | MOAD | Kd=110.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | CS(=O)(=O)NCc1cccc(-c2cccc(C(=O)[O-])c2)c1 | 304.347 | 0.7663 | 86.3 | 5 | 21 | 1 | 4 | 0.883567 |
5qan | 2.3 | 2,018 | M8Q | D | 302 | kd | = | 110 | uM | -3.958607 | MOAD | Kd=110.0uM | Q6XEC0 | Beta-lactamase | CS(=O)(=O)NCc1cccc(-c2cccc(C(=O)[O-])c2)c1 | 304.347 | 0.7663 | 86.3 | 5 | 21 | 1 | 4 | 0.883567 |
5qan | 2.3 | 2,018 | M8Q | D | 301 | kd | = | 110 | uM | -3.958607 | MOAD | Kd=110.0uM | Q6XEC0 | Beta-lactamase | CS(=O)(=O)NCc1cccc(-c2cccc(C(=O)[O-])c2)c1 | 304.347 | 0.7663 | 86.3 | 5 | 21 | 1 | 4 | 0.883567 |
5qao | 2.0 | 2,018 | Z8R | A | 301 | kd | = | 240 | uM | -3.619789 | MOAD | Kd=240.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | CS(=O)(=O)NCc1ccc(-c2cccc(C(=O)[O-])c2)cc1 | 304.347 | 0.7663 | 86.3 | 5 | 21 | 1 | 4 | 0.883567 |
5qao | 2.0 | 2,018 | Z8R | B | 301 | kd | = | 240 | uM | -3.619789 | MOAD | Kd=240.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | CS(=O)(=O)NCc1ccc(-c2cccc(C(=O)[O-])c2)cc1 | 304.347 | 0.7663 | 86.3 | 5 | 21 | 1 | 4 | 0.883567 |
5qao | 2.0 | 2,018 | Z8R | C | 301 | kd | = | 240 | uM | -3.619789 | MOAD | Kd=240.0uM | Q6XEC0 | Beta-lactamase | CS(=O)(=O)NCc1ccc(-c2cccc(C(=O)[O-])c2)cc1 | 304.347 | 0.7663 | 86.3 | 5 | 21 | 1 | 4 | 0.883567 |
5qao | 2.0 | 2,018 | Z8R | D | 301 | kd | = | 240 | uM | -3.619789 | MOAD | Kd=240.0uM | Q6XEC0 | Beta-lactamase | CS(=O)(=O)NCc1ccc(-c2cccc(C(=O)[O-])c2)cc1 | 304.347 | 0.7663 | 86.3 | 5 | 21 | 1 | 4 | 0.883567 |
5qap | 1.79 | 2,018 | AV7 | B | 302 | kd | = | 100 | uM | -4 | MOAD | Kd=100.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | CC(=O)Nc1cccc(-c2cccc(C(=O)[O-])c2)c1 | 254.265 | 1.6755 | 69.23 | 3 | 19 | 1 | 3 | 0.905455 |
5qap | 1.79 | 2,018 | AV7 | C | 301 | kd | = | 100 | uM | -4 | MOAD | Kd=100.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | CC(=O)Nc1cccc(-c2cccc(C(=O)[O-])c2)c1 | 254.265 | 1.6755 | 69.23 | 3 | 19 | 1 | 3 | 0.905455 |
5qap | 1.79 | 2,018 | AV7 | D | 301 | kd | = | 100 | uM | -4 | MOAD | Kd=100.0uM | Q6XEC0 | Beta-lactamase | CC(=O)Nc1cccc(-c2cccc(C(=O)[O-])c2)c1 | 254.265 | 1.6755 | 69.23 | 3 | 19 | 1 | 3 | 0.905455 |
5qaq | 2.4 | 2,018 | S1C | B | 301 | kd | = | 290 | uM | -3.537602 | MOAD | Kd=290.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | CC(=O)Nc1ccc(-c2cccc(C(=O)[O-])c2)cc1 | 254.265 | 1.6755 | 69.23 | 3 | 19 | 1 | 3 | 0.905455 |
5qaq | 2.4 | 2,018 | S1C | C | 301 | kd | = | 290 | uM | -3.537602 | MOAD | Kd=290.0uM | Q6XEC0 | Beta-lactamase | CC(=O)Nc1ccc(-c2cccc(C(=O)[O-])c2)cc1 | 254.265 | 1.6755 | 69.23 | 3 | 19 | 1 | 3 | 0.905455 |
5qaq | 2.4 | 2,018 | S1C | D | 301 | kd | = | 290 | uM | -3.537602 | MOAD | Kd=290.0uM | Q6XEC0 | Beta-lactamase | CC(=O)Nc1ccc(-c2cccc(C(=O)[O-])c2)cc1 | 254.265 | 1.6755 | 69.23 | 3 | 19 | 1 | 3 | 0.905455 |
5qar | 2.1 | 2,018 | QIU | A | 301 | kd | = | 170 | uM | -3.769551 | MOAD | Kd=170.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | CC(=O)NCCc1cccc(-c2cccc(C(=O)[O-])c2)c1 | 282.319 | 1.3957 | 69.23 | 5 | 21 | 1 | 3 | 0.900792 |
5qar | 2.1 | 2,018 | QIU | B | 301 | kd | = | 170 | uM | -3.769551 | MOAD | Kd=170.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | CC(=O)NCCc1cccc(-c2cccc(C(=O)[O-])c2)c1 | 282.319 | 1.3957 | 69.23 | 5 | 21 | 1 | 3 | 0.900792 |
5qar | 2.1 | 2,018 | QIU | C | 301 | kd | = | 170 | uM | -3.769551 | MOAD | Kd=170.0uM | Q6XEC0 | Beta-lactamase | CC(=O)NCCc1cccc(-c2cccc(C(=O)[O-])c2)c1 | 282.319 | 1.3957 | 69.23 | 5 | 21 | 1 | 3 | 0.900792 |
5qar | 2.1 | 2,018 | QIU | D | 301 | kd | = | 170 | uM | -3.769551 | MOAD | Kd=170.0uM | Q6XEC0 | Beta-lactamase | CC(=O)NCCc1cccc(-c2cccc(C(=O)[O-])c2)c1 | 282.319 | 1.3957 | 69.23 | 5 | 21 | 1 | 3 | 0.900792 |
5qas | 1.9 | 2,018 | CVF | A | 301 | kd | = | 190 | uM | -3.721246 | MOAD | Kd=190.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | CC(=O)NCCc1ccc(-c2cccc(C(=O)[O-])c2)cc1 | 282.319 | 1.3957 | 69.23 | 5 | 21 | 1 | 3 | 0.900792 |
5qas | 1.9 | 2,018 | CVF | B | 301 | kd | = | 190 | uM | -3.721246 | MOAD | Kd=190.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | CC(=O)NCCc1ccc(-c2cccc(C(=O)[O-])c2)cc1 | 282.319 | 1.3957 | 69.23 | 5 | 21 | 1 | 3 | 0.900792 |
5qas | 1.9 | 2,018 | CVF | C | 301 | kd | = | 190 | uM | -3.721246 | MOAD | Kd=190.0uM | Q6XEC0 | Beta-lactamase | CC(=O)NCCc1ccc(-c2cccc(C(=O)[O-])c2)cc1 | 282.319 | 1.3957 | 69.23 | 5 | 21 | 1 | 3 | 0.900792 |
5qas | 1.9 | 2,018 | CVF | D | 301 | kd | = | 190 | uM | -3.721246 | MOAD | Kd=190.0uM | Q6XEC0 | Beta-lactamase | CC(=O)NCCc1ccc(-c2cccc(C(=O)[O-])c2)cc1 | 282.319 | 1.3957 | 69.23 | 5 | 21 | 1 | 3 | 0.900792 |
5qat | 1.9 | 2,018 | T7O | A | 301 | kd | = | 140 | uM | -3.853872 | MOAD | Kd=140.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | CC(=O)OCc1cccc(-c2cccc(C(=O)[O-])c2)c1 | 269.276 | 1.7802 | 66.43 | 4 | 20 | 0 | 4 | 0.793432 |
5qat | 1.9 | 2,018 | T7O | B | 301 | kd | = | 140 | uM | -3.853872 | MOAD | Kd=140.0uM | Q6XEC0 | Beta-lactamase | CC(=O)OCc1cccc(-c2cccc(C(=O)[O-])c2)c1 | 269.276 | 1.7802 | 66.43 | 4 | 20 | 0 | 4 | 0.793432 |
5qat | 1.9 | 2,018 | T7O | C | 301 | kd | = | 140 | uM | -3.853872 | MOAD | Kd=140.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | CC(=O)OCc1cccc(-c2cccc(C(=O)[O-])c2)c1 | 269.276 | 1.7802 | 66.43 | 4 | 20 | 0 | 4 | 0.793432 |
5qat | 1.9 | 2,018 | T7O | D | 301 | kd | = | 140 | uM | -3.853872 | MOAD | Kd=140.0uM | Q6XEC0 | Beta-lactamase | CC(=O)OCc1cccc(-c2cccc(C(=O)[O-])c2)c1 | 269.276 | 1.7802 | 66.43 | 4 | 20 | 0 | 4 | 0.793432 |
5qau | 1.75 | 2,018 | V7V | C | 301 | kd | = | 70 | uM | -4.154902 | MOAD | Kd=70.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2cccc(-c3nnn[nH]3)c2)c1 | 265.252 | 0.8972 | 94.59 | 3 | 20 | 1 | 5 | 0.758685 |
5qau | 1.75 | 2,018 | V7V | D | 301 | kd | = | 70 | uM | -4.154902 | MOAD | Kd=70.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2cccc(-c3nnn[nH]3)c2)c1 | 265.252 | 0.8972 | 94.59 | 3 | 20 | 1 | 5 | 0.758685 |
5qav | 1.72 | 2,018 | L43 | C | 301 | kd | = | 70 | uM | -4.154902 | MOAD | Kd=70.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | O=C([O-])c1cccc(-c2ccc(-c3nnn[nH]3)cc2)c1 | 265.252 | 0.8972 | 94.59 | 3 | 20 | 1 | 5 | 0.758685 |
5qav | 1.72 | 2,018 | L43 | D | 301 | kd | = | 70 | uM | -4.154902 | MOAD | Kd=70.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2ccc(-c3nnn[nH]3)cc2)c1 | 265.252 | 0.8972 | 94.59 | 3 | 20 | 1 | 5 | 0.758685 |
5qaw | 2.2 | 2,018 | TVC | A | 301 | kd | = | 400 | uM | -3.39794 | MOAD | Kd=400.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | O=C([O-])c1cccc(-c2ccc3ccccc3c2)c1 | 247.273 | 2.8703 | 40.13 | 2 | 19 | 0 | 2 | 0.698219 |
5qaw | 2.2 | 2,018 | TVC | C | 301 | kd | = | 400 | uM | -3.39794 | MOAD | Kd=400.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2ccc3ccccc3c2)c1 | 247.273 | 2.8703 | 40.13 | 2 | 19 | 0 | 2 | 0.698219 |
5qaw | 2.2 | 2,018 | TVC | D | 301 | kd | = | 400 | uM | -3.39794 | MOAD | Kd=400.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2ccc3ccccc3c2)c1 | 247.273 | 2.8703 | 40.13 | 2 | 19 | 0 | 2 | 0.698219 |
5qax | 2.31 | 2,018 | Q92 | A | 301 | kd | = | 160 | uM | -3.79588 | MOAD | Kd=160.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2ccc3ncccc3c2)c1 | 248.261 | 2.2653 | 53.02 | 2 | 19 | 0 | 3 | 0.698645 |
5qax | 2.31 | 2,018 | Q92 | B | 301 | kd | = | 160 | uM | -3.79588 | MOAD | Kd=160.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2ccc3ncccc3c2)c1 | 248.261 | 2.2653 | 53.02 | 2 | 19 | 0 | 3 | 0.698645 |
5qax | 2.31 | 2,018 | Q92 | C | 301 | kd | = | 160 | uM | -3.79588 | MOAD | Kd=160.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | O=C([O-])c1cccc(-c2ccc3ncccc3c2)c1 | 248.261 | 2.2653 | 53.02 | 2 | 19 | 0 | 3 | 0.698645 |
5qax | 2.31 | 2,018 | Q92 | D | 301 | kd | = | 160 | uM | -3.79588 | MOAD | Kd=160.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2ccc3ncccc3c2)c1 | 248.261 | 2.2653 | 53.02 | 2 | 19 | 0 | 3 | 0.698645 |
5qay | 1.7 | 2,018 | X6P | A | 301 | kd | = | 590 | uM | -3.229148 | MOAD | Kd=590.0uM | Q6XEC0 | Beta-lactamase | Cn1cccc1-c1cccc(C(=O)[O-])c1 | 200.217 | 1.0556 | 45.06 | 2 | 15 | 0 | 3 | 0.727082 |
5qay | 1.7 | 2,018 | X6P | B | 301 | kd | = | 590 | uM | -3.229148 | MOAD | Kd=590.0uM | Q6XEC0 | Beta-lactamase | Cn1cccc1-c1cccc(C(=O)[O-])c1 | 200.217 | 1.0556 | 45.06 | 2 | 15 | 0 | 3 | 0.727082 |
5qay | 1.7 | 2,018 | X6P | C | 301 | kd | = | 590 | uM | -3.229148 | MOAD | Kd=590.0uM | Q6XEC0 | Beta-lactamase | Cn1cccc1-c1cccc(C(=O)[O-])c1 | 200.217 | 1.0556 | 45.06 | 2 | 15 | 0 | 3 | 0.727082 |
5qay | 1.7 | 2,018 | X6P | D | 301 | kd | = | 590 | uM | -3.229148 | MOAD | Kd=590.0uM | Q6XEC0 | Beta-lactamase | Cn1cccc1-c1cccc(C(=O)[O-])c1 | 200.217 | 1.0556 | 45.06 | 2 | 15 | 0 | 3 | 0.727082 |
5qaz | 2.2 | 2,018 | Q2S | A | 301 | kd | = | 400 | uM | -3.39794 | MOAD | Kd=400.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | O=C([O-])c1cccc(-c2ccc3[nH]ccc3c2)c1 | 236.25 | 2.1984 | 55.92 | 2 | 18 | 1 | 2 | 0.741141 |
5qaz | 2.2 | 2,018 | Q2S | B | 301 | kd | = | 400 | uM | -3.39794 | MOAD | Kd=400.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | O=C([O-])c1cccc(-c2ccc3[nH]ccc3c2)c1 | 236.25 | 2.1984 | 55.92 | 2 | 18 | 1 | 2 | 0.741141 |
5qaz | 2.2 | 2,018 | Q2S | C | 301 | kd | = | 400 | uM | -3.39794 | MOAD | Kd=400.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2ccc3[nH]ccc3c2)c1 | 236.25 | 2.1984 | 55.92 | 2 | 18 | 1 | 2 | 0.741141 |
5qaz | 2.2 | 2,018 | Q2S | D | 301 | kd | = | 400 | uM | -3.39794 | MOAD | Kd=400.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2ccc3[nH]ccc3c2)c1 | 236.25 | 2.1984 | 55.92 | 2 | 18 | 1 | 2 | 0.741141 |
5qb0 | 1.95 | 2,018 | AVA | A | 301 | kd | = | 159 | uM | -3.798603 | MOAD | Kd=159.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2ccccn2)c1 | 198.201 | 1.1121 | 53.02 | 2 | 15 | 0 | 3 | 0.725933 |
5qb0 | 1.95 | 2,018 | AVA | B | 301 | kd | = | 159 | uM | -3.798603 | MOAD | Kd=159.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2ccccn2)c1 | 198.201 | 1.1121 | 53.02 | 2 | 15 | 0 | 3 | 0.725933 |
5qb0 | 1.95 | 2,018 | AVA | D | 302 | kd | = | 159 | uM | -3.798603 | MOAD | Kd=159.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2ccccn2)c1 | 198.201 | 1.1121 | 53.02 | 2 | 15 | 0 | 3 | 0.725933 |
5qb0 | 1.95 | 2,018 | AVA | D | 301 | kd | = | 159 | uM | -3.798603 | MOAD | Kd=159.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2ccccn2)c1 | 198.201 | 1.1121 | 53.02 | 2 | 15 | 0 | 3 | 0.725933 |
5qb1 | 1.8 | 2,018 | F1C | B | 301 | kd | = | 20 | uM | -4.69897 | MOAD | Kd=20.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | CC(=O)Nc1cccc(-c2cc(C(=O)[O-])cc(-c3cccc(NC(C)=O)c3)c2)c1 | 387.415 | 3.3009 | 98.33 | 5 | 29 | 2 | 4 | 0.701697 |
5qb1 | 1.8 | 2,018 | F1C | D | 301 | kd | = | 20 | uM | -4.69897 | MOAD | Kd=20.0uM | Q6XEC0 | Beta-lactamase | CC(=O)Nc1cccc(-c2cc(C(=O)[O-])cc(-c3cccc(NC(C)=O)c3)c2)c1 | 387.415 | 3.3009 | 98.33 | 5 | 29 | 2 | 4 | 0.701697 |
5qb2 | 1.75 | 2,018 | U3M | A | 301 | kd | = | 70 | uM | -4.154902 | MOAD | Kd=70.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | O=C([O-])c1cc(-c2ccc3ncccc3c2)cc(-c2ccc3cccnc3c2)c1 | 375.407 | 4.4805 | 65.91 | 3 | 29 | 0 | 4 | 0.466282 |
5qb2 | 1.75 | 2,018 | U3M | B | 301 | kd | = | 70 | uM | -4.154902 | MOAD | Kd=70.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | O=C([O-])c1cc(-c2ccc3ncccc3c2)cc(-c2ccc3cccnc3c2)c1 | 375.407 | 4.4805 | 65.91 | 3 | 29 | 0 | 4 | 0.466282 |
5qb3 | 2.0 | 2,018 | AVM | A | 301 | kd | = | 49 | uM | -4.309804 | MOAD | Kd=49.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | CC(=O)Nc1cccc(-c2cc(C(=O)[O-])cc(-c3ccc4cccnc4c3)c2)c1 | 381.411 | 3.8907 | 82.12 | 4 | 29 | 1 | 4 | 0.581364 |
5qb3 | 2.0 | 2,018 | AVM | B | 301 | kd | = | 49 | uM | -4.309804 | MOAD | Kd=49.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | CC(=O)Nc1cccc(-c2cc(C(=O)[O-])cc(-c3ccc4cccnc4c3)c2)c1 | 381.411 | 3.8907 | 82.12 | 4 | 29 | 1 | 4 | 0.581364 |
5qb3 | 2.0 | 2,018 | AVM | C | 301 | kd | = | 49 | uM | -4.309804 | MOAD | Kd=49.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | CC(=O)Nc1cccc(-c2cc(C(=O)[O-])cc(-c3ccc4cccnc4c3)c2)c1 | 381.411 | 3.8907 | 82.12 | 4 | 29 | 1 | 4 | 0.581364 |
5qb3 | 2.0 | 2,018 | AVM | D | 301 | kd | = | 49 | uM | -4.309804 | MOAD | Kd=49.0uM | Q6XEC0 | Beta-lactamase | CC(=O)Nc1cccc(-c2cc(C(=O)[O-])cc(-c3ccc4cccnc4c3)c2)c1 | 381.411 | 3.8907 | 82.12 | 4 | 29 | 1 | 4 | 0.581364 |
5qbv | 1.796 | 2,017 | N2D | A | 901 | ic50 | = | 430 | nM | -6.366532 | BindingDB | IC50=430nM | P25774 | Cathepsin S | Cn1c(=O)n([C@H]2CC[N@H+](CCCn3nc(-c4ccc(Cl)c(CNC(=O)c5ccccc5)c4)ccc3=O)CC2)c2cc(Cl)ccc21 | 646.599 | 4.1106 | 95.36 | 9 | 45 | 2 | 7 | 0.252256 |
5qbv | 1.796 | 2,017 | N2D | B | 901 | ic50 | = | 430 | nM | -6.366532 | BindingDB | IC50=430nM | P25774 | Cathepsin S | Cn1c(=O)n([C@H]2CC[N@H+](CCCn3nc(-c4ccc(Cl)c(CNC(=O)c5ccccc5)c4)ccc3=O)CC2)c2cc(Cl)ccc21 | 646.599 | 4.1106 | 95.36 | 9 | 45 | 2 | 7 | 0.252256 |
5qbw | 3.01 | 2,017 | B8S | A | 901 | ic50 | = | 60 | nM | -7.221849 | BindingDB | IC50=60nM | P25774 | Cathepsin S | Cn1c(=O)n([C@H]2CC[N@@H+](CCCn3nccc(-c4ccc(Cl)c(CNC(=O)c5ccc(F)cc5)c4)c3=O)CC2)c2cc(Cl)ccc21 | 664.589 | 4.2497 | 95.36 | 9 | 46 | 2 | 7 | 0.246609 |
5qby | 2.25 | 2,017 | N2A | A | 901 | ic50 | = | 40 | nM | -7.39794 | BindingDB | IC50=40nM | P25774 | Cathepsin S | Cn1c(=O)n([C@H]2CC[N@@H+](CCCn3cncc(-c4ccc(Cl)c(CNC(=O)c5ccc(F)cc5)c4)c3=O)CC2)c2cc(Cl)ccc21 | 664.589 | 4.2497 | 95.36 | 9 | 46 | 2 | 7 | 0.246609 |
5qby | 2.25 | 2,017 | N2A | B | 901 | ic50 | = | 40 | nM | -7.39794 | BindingDB | IC50=40nM | P25774 | Cathepsin S | Cn1c(=O)n([C@H]2CC[N@H+](CCCn3cncc(-c4ccc(Cl)c(CNC(=O)c5ccc(F)cc5)c4)c3=O)CC2)c2cc(Cl)ccc21 | 664.589 | 4.2497 | 95.36 | 9 | 46 | 2 | 7 | 0.246609 |
5qbz | 2.8 | 2,017 | B8Y | A | 901 | ic50 | = | 8,000 | nM | -5.09691 | BindingDB | IC50=8000nM | P25774 | Cathepsin S | Cn1c(=O)n([C@H]2CC[N@H+](CCCn3ccnc(-c4ccc(Cl)c(CNC(=O)c5ccc(F)cc5)c4)c3=O)CC2)c2cc(Cl)ccc21 | 664.589 | 4.2497 | 95.36 | 9 | 46 | 2 | 7 | 0.246609 |
5qc3 | 1.998 | 2,017 | B9Y | A | 901 | ic50 | = | 235 | nM | -6.628932 | BindingDB | IC50=235nM | P25774 | Cathepsin S | O=C(CO)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC[N@H+]4CC[C@@H](F)CC4)c3)nn2C[C@@H](O)C[NH+]2CCCCC2)C1 | 629.765 | 0.9845 | 87.47 | 10 | 43 | 4 | 6 | 0.232845 |
5qc3 | 1.998 | 2,017 | B9Y | B | 901 | ic50 | = | 235 | nM | -6.628932 | BindingDB | IC50=235nM | P25774 | Cathepsin S | O=C(CO)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC[N@H+]4CC[C@H](F)CC4)c3)nn2C[C@@H](O)C[NH+]2CCCCC2)C1 | 629.765 | 0.9845 | 87.47 | 10 | 43 | 4 | 6 | 0.232845 |
5qc4 | 2.0 | 2,017 | BC7 | A | 901 | ic50 | = | 0.15 | uM | -6.823909 | MOAD | ic50=0.15uM | P25774 | Cathepsin S | CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCCC4)c3)nn2C[C@H](O)C[N@H+]2CC[C@@H](C(C)(C)O)CC2)C1 | 652.804 | 2.6147 | 103.34 | 9 | 45 | 3 | 7 | 0.360423 |
5qc4 | 2.0 | 2,017 | BC7 | B | 901 | ic50 | = | 0.15 | uM | -6.823909 | MOAD | ic50=0.15uM | P25774 | Cathepsin S | CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCCC4)c3)nn2C[C@H](O)C[N@H+]2CC[C@@H](C(C)(C)O)CC2)C1 | 652.804 | 2.6147 | 103.34 | 9 | 45 | 3 | 7 | 0.360423 |
5qck | 2.64 | 2,017 | BUV | A | 301 | ki | = | 23 | nM | -7.638272 | BindingDB | Ki=23nM | P03951 | Coagulation factor XI | O=C([O-])c1ccc(NC(=O)[C@@H]2[C@@H](c3ccccc3)CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1 | 541.975 | 2.7158 | 133.14 | 7 | 39 | 1 | 8 | 0.355538 |
5qcl | 2.11 | 2,017 | BUY | A | 301 | ki | = | 11 | nM | -7.958607 | MOAD | Ki=11.0nM | P03951 | Coagulation factor XI | O=C([O-])c1ccc(NC(=O)[C@@H]2c3ccccc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1 | 527.948 | 2.4571 | 133.14 | 6 | 38 | 1 | 8 | 0.380646 |
5qcm | 2.2 | 2,017 | BVJ | A | 301 | ki | = | 110 | nM | -6.958607 | MOAD | Ki=110.0nM | P03951 | Coagulation factor XI | COC(=O)Nc1ccc(NC(=O)[C@@H]2c3ccccc3CCN2C(=O)C=Cc2c(-n3cnnn3)ccc(Cl)c2F)cc1 | 575.988 | 4.411 | 131.34 | 6 | 41 | 2 | 8 | 0.325522 |
5qcn | 2.3 | 2,017 | BVM | A | 301 | ki | = | 6 | nM | -8.221849 | MOAD | Ki=6.0nM | P03951 | Coagulation factor XI | CCOC(=O)[C@H]1CCCN(C(=O)c2cccc3c2CCN(C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)[C@@H]3C(=O)Nc2ccc(C(=O)[O-])cc2)C1 | 711.155 | 2.8724 | 179.75 | 9 | 51 | 1 | 11 | 0.200529 |
5qii | 2.45 | 2,018 | HJG | A | 302 | ki | = | 0.9 | nM | -9.045757 | BindingDB | Ki=0.900000nM,IC50=2.3nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12 | 327.815 | 3.69 | 50.42 | 3 | 23 | 1 | 4 | 0.79784 |
5qii | 2.45 | 2,018 | HJG | B | 302 | ki | = | 0.9 | nM | -9.045757 | BindingDB | Ki=0.900000nM,IC50=2.3nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12 | 327.815 | 3.69 | 50.42 | 3 | 23 | 1 | 4 | 0.79784 |
5qii | 2.45 | 2,018 | HJG | D | 302 | ki | = | 0.9 | nM | -9.045757 | BindingDB | Ki=0.900000nM,IC50=2.3nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12 | 327.815 | 3.69 | 50.42 | 3 | 23 | 1 | 4 | 0.79784 |
5qii | 2.45 | 2,018 | HJG | E | 302 | ki | = | 0.9 | nM | -9.045757 | BindingDB | Ki=0.900000nM,IC50=2.3nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12 | 327.815 | 3.69 | 50.42 | 3 | 23 | 1 | 4 | 0.79784 |
5qij | 2.65 | 2,018 | HJG | A | 302 | ki | = | 380 | nM | -6.420216 | BindingDB | IC50=600nM,Ki=380nM | P50172,P50172 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12 | 327.815 | 3.69 | 50.42 | 3 | 23 | 1 | 4 | 0.79784 |
5qij | 2.65 | 2,018 | HJG | B | 301 | ki | = | 380 | nM | -6.420216 | BindingDB | IC50=600nM,Ki=380nM | P50172,P50172 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12 | 327.815 | 3.69 | 50.42 | 3 | 23 | 1 | 4 | 0.79784 |
5qij | 2.65 | 2,018 | HJG | B | 303 | ki | = | 380 | nM | -6.420216 | BindingDB | IC50=600nM,Ki=380nM | P50172,P50172 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12 | 327.815 | 3.69 | 50.42 | 3 | 23 | 1 | 4 | 0.79784 |
5qij | 2.65 | 2,018 | HJG | B | 304 | ki | = | 380 | nM | -6.420216 | BindingDB | IC50=600nM,Ki=380nM | P50172,P50172 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12 | 327.815 | 3.69 | 50.42 | 3 | 23 | 1 | 4 | 0.79784 |
5qil | 1.98 | 2,018 | J2V | A | 601 | ic50 | = | 3 | nM | -8.522879 | BindingDB | IC50=3.0nM | P36897 | TGF-beta receptor type-1 | COc1ccc(-c2c(-c3ccnc(NC(C)=O)c3)[nH]c3cccnc23)cn1 | 359.389 | 3.6539 | 92.79 | 4 | 27 | 2 | 5 | 0.580044 |
5qim | 1.75 | 2,018 | J2Y | A | 601 | ic50 | = | 6 | nM | -8.221849 | BindingDB | IC50=6.0nM | P36897 | TGF-beta receptor type-1 | COc1ccc(-c2c(-c3ccnc(NC(C)=O)c3)[nH]c3cccnc23)nc1 | 359.389 | 3.6539 | 92.79 | 4 | 27 | 2 | 5 | 0.580044 |
5qin | 1.57 | 2,018 | J2V | A | 601 | ic50 | = | 40 | nM | -7.39794 | BindingDB | IC50=40nM | P37173 | TGF-beta receptor type-2 | COc1ccc(-c2c(-c3ccnc(NC(C)=O)c3)[nH]c3cccnc23)cn1 | 359.389 | 3.6539 | 92.79 | 4 | 27 | 2 | 5 | 0.580044 |
5qqo | 2.0 | 2,019 | NRJ | A | 301 | ki | = | 17 | nM | -7.769551 | MOAD | Ki=17.0nM | P03951,P03951 | Coagulation factor XI,MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG | COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CC[C@H](c3cccc(Cl)c3)OC1=O)c1nc-2c[nH]1 | 550.015 | 6.2117 | 125.65 | 3 | 39 | 3 | 6 | 0.333326 |
5qqp | 2.08 | 2,019 | NR7 | A | 301 | ki | = | 5.3 | nM | -8.275724 | MOAD | Ki=5.3nM | P03951 | Coagulation factor XI | COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CC[C@H](c3cccc(Cl)c3)CC1=O)c1nc-2c[nH]1 | 548.043 | 6.0343 | 116.42 | 3 | 39 | 3 | 5 | 0.345884 |
5qtt | 2.23 | 2,019 | QEY | A | 301 | ki | = | 3.4 | nM | -8.468521 | MOAD | Ki=3.4nM | P03951 | Coagulation factor XI | COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1N)c1cc-2ccn1 | 606.058 | 5.7169 | 153.26 | 4 | 43 | 4 | 8 | 0.23205 |
5qtv | 2.2 | 2,020 | QLS | A | 301 | ki | = | 1.1 | nM | -8.958607 | MOAD | Ki=1.1nM | P03951 | Coagulation factor XI | COC(=O)Nc1ccc2c(c1)N[C@@H](C(F)(F)F)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1 | 630.031 | 5.6716 | 151.74 | 5 | 44 | 4 | 9 | 0.206126 |
5qtw | 2.12 | 2,020 | QLM | A | 301 | ki | = | 0.46 | nM | -9.337242 | MOAD | Ki=0.46nM | P03951 | Coagulation factor XI | COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)OC)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1 | 620.07 | 4.2823 | 178.04 | 6 | 44 | 4 | 11 | 0.179741 |
5qtx | 2.07 | 2,020 | QLD | A | 301 | ki | = | 0.22 | nM | -9.657577 | MOAD | Ki=0.22nM | P03951,P03951 | Coagulation factor XI,Coagulation factor XI | CCOC(=O)[C@H]1CCCC[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2nc(c[nH]2)-c2ccc(NC(=O)OC)cc2N1 | 634.097 | 4.6724 | 178.04 | 7 | 45 | 4 | 11 | 0.165022 |
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