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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6j6j | NMR | 2,019 | BTN | C | 5100 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629 | Streptavidin,Streptavidin,Streptavidin | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
6j6j | NMR | 2,019 | BTN | D | 5100 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629 | Streptavidin,Streptavidin,Streptavidin | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
6j72 | 2.2 | 2,019 | GTP | A | 701 | kd | = | 0.74 | uM | -6.130768 | MOAD | Kd=0.74uM | I7FE16 | Isoniazid inducible gene protein IniA | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 519.149 | -4.8637 | 310.42 | 8 | 32 | 4 | 18 | 0.237484 |
6j8i | NMR | 2,019 | 9SR | A | 2007 | ic50 | = | 6 | nM | -8.221849 | BindingDB | IC50=6nM | Q15858,O60939 | Sodium channel protein type 9 subunit alpha,Sodium channel subunit beta-2 | NC1=[NH+][C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO | 320.278 | -7.4392 | 191.86 | 1 | 22 | 9 | 10 | 0.224014 |
6j8j | NMR | 2,019 | 9SR | A | 2007 | ic50 | = | 6 | nM | -8.221849 | BindingDB | IC50=6nM | Q15858,O60939 | Sodium channel protein type 9 subunit alpha,Sodium channel subunit beta-2 | NC1=[NH+][C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO | 320.278 | -7.4392 | 191.86 | 1 | 22 | 9 | 10 | 0.224014 |
6j95 | 2.002 | 2,020 | RET | A | 602 | kd | = | 0.23 | uM | -6.638272 | MOAD | Kd=0.23uM | Q93VK5 | Protein LUTEIN DEFICIENT 5, chloroplastic | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1 | 284.443 | 5.7169 | 17.07 | 5 | 21 | 0 | 1 | 0.358458 |
6jaq | 1.95 | 2,019 | GLC | A | 501 | kd | = | 111.23 | uM | -3.953778 | MOAD | Kd=111.23uM | Q5SLD7 | ABC transporter, periplasmic substrate-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 |
6jav | 1.437 | 2,019 | BC0 | A | 2101 | ki | = | 1.72 | uM | -5.764472 | MOAD | Ki=1.72uM | A0A221ZS22 | Group II chitinase | C=CCNc1nc(SCc2ccc(Cl)cc2)nc2sc3c(c12)C=CN(C)C3 | 414.987 | 5.651 | 41.05 | 6 | 27 | 1 | 6 | 0.320327 |
6jaw | 1.981 | 2,019 | BBO | A | 2101 | ki | = | 2.18 | uM | -5.661544 | MOAD | Ki=2.18uM | A0A221ZS22 | Group II chitinase | O=C1c2cccc3cccc(c23)C(=O)N1CCC[NH+]1CCOCC1 | 325.388 | 0.741 | 51.05 | 4 | 24 | 1 | 3 | 0.843883 |
6jay | 1.498 | 2,019 | JUK | A | 2102 | ki | = | 1.99 | uM | -5.701147 | MOAD | Ki=1.99uM | A0A221ZS22 | Group II chitinase | Nc1c(C(=O)NC[C@@H]2CCCO2)cc2c(=O)n3ccccc3nc2[n+]1Cc1ccco1 | 420.449 | 1.2675 | 115.74 | 5 | 31 | 2 | 7 | 0.371073 |
6jbe | 1.75 | 2,019 | GLC | A | 501 | kd | = | 19.8 | uM | -4.703335 | MOAD | Kd=19.8uM | Q5SLD7 | ABC transporter, periplasmic substrate-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 |
6jcl | 1.644 | 2,019 | SAH | A | 301 | kd | = | 12.5 | uM | -4.90309 | MOAD | Kd=12.5uM | O07431,O07431 | Probable O-methyltransferase,Probable O-methyltransferase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
6jcl | 1.644 | 2,019 | SAH | B | 301 | kd | = | 12.5 | uM | -4.90309 | MOAD | Kd=12.5uM | O07431,O07431 | Probable O-methyltransferase,Probable O-methyltransferase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
6jcl | 1.644 | 2,019 | SAH | C | 301 | kd | = | 12.5 | uM | -4.90309 | MOAD | Kd=12.5uM | O07431,O07431 | Probable O-methyltransferase,Probable O-methyltransferase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
6jcl | 1.644 | 2,019 | SAH | D | 301 | kd | = | 12.5 | uM | -4.90309 | MOAD | Kd=12.5uM | O07431,O07431 | Probable O-methyltransferase,Probable O-methyltransferase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
6jcl | 1.644 | 2,019 | SAH | E | 301 | kd | = | 12.5 | uM | -4.90309 | MOAD | Kd=12.5uM | O07431,O07431 | Probable O-methyltransferase,Probable O-methyltransferase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
6jcl | 1.644 | 2,019 | SAH | F | 301 | kd | = | 12.5 | uM | -4.90309 | MOAD | Kd=12.5uM | O07431,O07431 | Probable O-methyltransferase,Probable O-methyltransferase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
6jcl | 1.644 | 2,019 | SAH | G | 301 | kd | = | 12.5 | uM | -4.90309 | MOAD | Kd=12.5uM | O07431,O07431 | Probable O-methyltransferase,Probable O-methyltransferase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
6jcl | 1.644 | 2,019 | SAH | H | 301 | kd | = | 12.5 | uM | -4.90309 | MOAD | Kd=12.5uM | O07431,O07431 | Probable O-methyltransferase,Probable O-methyltransferase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
6jez | 2.3 | 2,020 | YSV | A | 501 | ki | = | 0.03 | nM | -10.522879 | BindingDB | Ki=0.030000nM | P13053 | Vitamin D3 receptor,Vitamin D3 receptor | C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H]1O | 416.646 | 5.7047 | 60.69 | 6 | 30 | 3 | 3 | 0.486432 |
6jgm | 2.3 | 2,020 | AQG | A | 900 | ic50 | = | 400 | nM | -6.39794 | BindingDB | IC50=400nM | P24941 | Cyclin-dependent kinase 2 | CCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 | 422.533 | 4.5376 | 96.03 | 8 | 31 | 2 | 6 | 0.55333 |
6ji4 | 1.6 | 2,020 | BOF | A | 201 | ic50 | = | 5.7 | nM | -8.244125 | BindingDB | IC50=5.7nM | O60885 | Bromodomain-containing protein 4 | Cc1ccc(-n2c(C)nnc2-c2ccc3c(c2)N(C2CC2)[C@H](C)C(=O)N3C)cc1 | 387.487 | 3.88484 | 54.26 | 3 | 29 | 0 | 5 | 0.684288 |
6ji5 | 2.0 | 2,020 | BQ0 | A | 201 | ic50 | = | 4.5 | nM | -8.346787 | BindingDB | IC50=4.5nM | O60885 | Bromodomain-containing protein 4 | Cc1ccc(-n2nc(C(=O)N3CC[NH+](C)CC3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)c(C)c1 | 542.708 | 2.63554 | 79.01 | 4 | 40 | 1 | 6 | 0.548611 |
6jib | 2.25 | 2,019 | BQF | A | 403 | ic50 | = | 1.6 | uM | -5.79588 | MOAD | ic50=1.6uM | P13995,P13995 | Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial,Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial | O=C([O-])c1ccc(C(=O)N2CCc3c(c(=O)oc4ccccc34)C2)cc1 | 348.334 | 1.355 | 90.65 | 2 | 26 | 0 | 5 | 0.652263 |
6jib | 2.25 | 2,019 | BQF | A | 401 | ic50 | = | 1.6 | uM | -5.79588 | MOAD | ic50=1.6uM | P13995 | Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial | O=C([O-])c1ccc(C(=O)N2CCc3c(c(=O)oc4ccccc34)C2)cc1 | 348.334 | 1.355 | 90.65 | 2 | 26 | 0 | 5 | 0.652263 |
6jib | 2.25 | 2,019 | BQF | B | 401 | ic50 | = | 1.6 | uM | -5.79588 | MOAD | ic50=1.6uM | P13995 | Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial | O=C([O-])c1ccc(C(=O)N2CCc3c(c(=O)oc4ccccc34)C2)cc1 | 348.334 | 1.355 | 90.65 | 2 | 26 | 0 | 5 | 0.652263 |
6jib | 2.25 | 2,019 | BQF | B | 402 | ic50 | = | 1.6 | uM | -5.79588 | MOAD | ic50=1.6uM | P13995,P13995 | Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial,Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial | O=C([O-])c1ccc(C(=O)N2CCc3c(c(=O)oc4ccccc34)C2)cc1 | 348.334 | 1.355 | 90.65 | 2 | 26 | 0 | 5 | 0.652263 |
6jid | 2.5 | 2,019 | BQC | A | 401 | ic50 | = | 8.3 | uM | -5.080922 | MOAD | ic50=8.3uM | P13995 | Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial | O=C(c1ccc2c(c1)CS(=O)(=O)N2)N1CCc2[nH]c(-c3ccccc3)nc(=O)c2C1 | 422.466 | 1.8907 | 112.23 | 2 | 30 | 2 | 5 | 0.655006 |
6jid | 2.5 | 2,019 | BQC | B | 402 | ic50 | = | 8.3 | uM | -5.080922 | MOAD | ic50=8.3uM | P13995 | Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial | O=C(c1ccc2c(c1)CS(=O)(=O)N2)N1CCc2[nH]c(-c3ccccc3)nc(=O)c2C1 | 422.466 | 1.8907 | 112.23 | 2 | 30 | 2 | 5 | 0.655006 |
6jio | 2.6 | 2,019 | BQ3 | A | 501 | ki | = | 28,000 | nM | -4.552842 | BindingDB | Ki=28000nM,EC50=57000nM | P55055 | Oxysterols receptor LXR-beta | CC(C)(C)OC(=O)N1CCc2ccc(N)cc2C1 | 248.326 | 2.562 | 55.56 | 0 | 18 | 1 | 3 | 0.717817 |
6jio | 2.6 | 2,019 | BQ3 | D | 501 | ki | = | 28,000 | nM | -4.552842 | BindingDB | Ki=28000nM,EC50=57000nM | P55055 | Oxysterols receptor LXR-beta | CC(C)(C)OC(=O)N1CCc2ccc(N)cc2C1 | 248.326 | 2.562 | 55.56 | 0 | 18 | 1 | 3 | 0.717817 |
6jj3 | 1.718 | 2,020 | BS6 | A | 201 | ic50 | = | 100 | nM | -7 | MOAD | ic50=100.0nM | O60885 | Bromodomain-containing protein 4 | COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(N4CC[NH+](C)CC4)nc13)C(=O)N2C | 468.559 | 0.9689 | 96.28 | 5 | 33 | 2 | 6 | 0.579455 |
6jjb | 1.508 | 2,020 | BT0 | A | 201 | ic50 | = | 49.5 | nM | -7.305395 | MOAD | ic50=49.5nM | O60885 | Bromodomain-containing protein 4 | COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cccc13)C(=O)N2C | 368.414 | 3.2392 | 75.71 | 4 | 26 | 1 | 4 | 0.767043 |
6jjr | 1.834 | 2,020 | BU0 | A | 501 | ki | = | 0.049 | uM | -7.309804 | MOAD | Ki=0.049uM | Q13231 | Chitotriosidase-1 | C[C@H](NC(=O)c1cc2c(=O)[n+]3ccccc3[nH]c2[n+](Cc2ccccc2)c1N)c1ccccc1 | 451.53 | 2.6758 | 95.96 | 5 | 34 | 3 | 3 | 0.283193 |
6jk6 | 1.571 | 2,020 | BV0 | A | 501 | kd | = | 1.12 | uM | -5.950782 | MOAD | Kd=1.12uM | Q13231 | Chitotriosidase-1 | Cc1cccn2c(=O)c3cc(C(=O)NCc4cccnc4)c(N)[n+](C[C@H]4CCCO4)c3nc12 | 445.503 | 1.52982 | 115.49 | 5 | 33 | 2 | 7 | 0.355605 |
6jk9 | 2.312 | 2,020 | BU0 | A | 501 | ki | = | 0.41 | uM | -6.387216 | MOAD | Ki=0.41uM | P11797,P11797 | Chitinase,Chitinase | C[C@H](NC(=O)c1cc2c(=O)[n+]3ccccc3[nH]c2[n+](Cc2ccccc2)c1N)c1ccccc1 | 451.53 | 2.6758 | 95.96 | 5 | 34 | 3 | 3 | 0.283193 |
6jk9 | 2.312 | 2,020 | BU0 | B | 501 | ki | = | 0.41 | uM | -6.387216 | MOAD | Ki=0.41uM | P11797,P11797 | Chitinase,Chitinase | C[C@H](NC(=O)c1cc2c(=O)[n+]3ccccc3[nH]c2[n+](Cc2ccccc2)c1N)c1ccccc1 | 451.53 | 2.6758 | 95.96 | 5 | 34 | 3 | 3 | 0.283193 |
6jkf | 1.99 | 2,020 | BV0 | A | 501 | kd | = | 0.19 | uM | -6.721246 | MOAD | Kd=0.19uM | P11797,P11797 | Chitinase,Chitinase | Cc1cccn2c(=O)c3cc(C(=O)NCc4cccnc4)c(N)[n+](C[C@H]4CCCO4)c3nc12 | 445.503 | 1.52982 | 115.49 | 5 | 33 | 2 | 7 | 0.355605 |
6jkf | 1.99 | 2,020 | BV0 | B | 502 | kd | = | 0.19 | uM | -6.721246 | MOAD | Kd=0.19uM | P11797,P11797 | Chitinase,Chitinase | Cc1cccn2c(=O)c3cc(C(=O)NCc4cccnc4)c(N)[n+](C[C@H]4CCCO4)c3nc12 | 445.503 | 1.52982 | 115.49 | 5 | 33 | 2 | 7 | 0.355605 |
6jkf | 1.99 | 2,020 | BV0 | B | 501 | kd | = | 0.19 | uM | -6.721246 | MOAD | Kd=0.19uM | P11797,P11797 | Chitinase,Chitinase | Cc1cccn2c(=O)c3cc(C(=O)NCc4cccnc4)c(N)[n+](C[C@H]4CCCO4)c3nc12 | 445.503 | 1.52982 | 115.49 | 5 | 33 | 2 | 7 | 0.355605 |
6jlr | 2.901 | 2,020 | BV9 | A | 401 | ic50 | = | 350 | nM | -6.455932 | BindingDB | IC50=350nM | Q9HBH9 | MAP kinase-interacting serine/threonine-protein kinase 2 | Cn1cc(-c2cncc(-c3ccc(C(N)=O)cc3)c2)cn1 | 278.315 | 2.248 | 73.8 | 3 | 21 | 1 | 4 | 0.798134 |
6jmd | 1.781 | 2,020 | BVO | A | 408 | ic50 | = | 1.2 | nM | -8.920819 | MOAD | ic50=1.2nM | Q02127 | Dihydroorotate dehydrogenase (quinone), mitochondrial | O=C1c2ccccc2C(=O)c2c1nnn2-c1cc(F)c(-c2cccc(CO)c2)c(F)c1 | 417.371 | 3.4802 | 85.08 | 3 | 31 | 1 | 6 | 0.485913 |
6jme | 1.8 | 2,020 | BVU | A | 409 | ic50 | = | 4.5 | nM | -8.346787 | MOAD | ic50=4.5nM | Q02127 | Dihydroorotate dehydrogenase (quinone), mitochondrial | O=C1c2ccccc2C(=O)c2c1nnn2-c1cc(F)c(-c2ccccc2F)c(F)c1 | 405.335 | 4.127 | 64.85 | 2 | 30 | 0 | 5 | 0.443137 |
6jmn | 2.5 | 2,020 | BV0 | A | 601 | kd | = | 0.085 | uM | -7.070581 | MOAD | Kd=0.085uM | Q4AE59 | Chitinase | Cc1cccn2c(=O)c3cc(C(=O)NCc4cccnc4)c(N)[n+](C[C@H]4CCCO4)c3nc12 | 445.503 | 1.52982 | 115.49 | 5 | 33 | 2 | 7 | 0.355605 |
6jno | 2.65 | 2,019 | WY5 | A | 501 | kd | = | 233 | nM | -6.632644 | BindingDB | Kd=233nM,EC50=22nM,Ki=230nM | P19793,P19793,P19793,P19793 | Retinoic acid receptor RXR-alpha,Retinoic acid receptor RXR-alpha,Retinoic acid receptor RXR-alpha,Retinoic acid receptor RXR-alpha | Cc1cc2c(cc1-c1cc3cc(C(=O)[O-])c(=O)oc3cc1O)C(C)(C)CCC2(C)C | 405.47 | 4.18652 | 90.57 | 2 | 30 | 1 | 5 | 0.645873 |
6jnr | 2.3 | 2,020 | WY5 | A | 501 | kd | = | 233 | nM | -6.632644 | BindingDB | Kd=233nM,EC50=22nM,Ki=230nM | P19793 | Retinoic acid receptor RXR-alpha | Cc1cc2c(cc1-c1cc3cc(C(=O)[O-])c(=O)oc3cc1O)C(C)(C)CCC2(C)C | 405.47 | 4.18652 | 90.57 | 2 | 30 | 1 | 5 | 0.645873 |
6jnr | 2.3 | 2,020 | WY5 | B | 501 | kd | = | 233 | nM | -6.632644 | BindingDB | Kd=233nM,EC50=22nM,Ki=230nM | P19793 | Retinoic acid receptor RXR-alpha | Cc1cc2c(cc1-c1cc3cc(C(=O)[O-])c(=O)oc3cc1O)C(C)(C)CCC2(C)C | 405.47 | 4.18652 | 90.57 | 2 | 30 | 1 | 5 | 0.645873 |
6joe | 2.21 | 2,019 | BWR | A | 301 | kd | = | 0.091 | uM | -7.040959 | MOAD | Kd=0.091uM | Q02RL6,Q02RL6 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | [NH3+][C@H]1CC[N@H+](Cc2ccc(CNC(=O)c3csc4nc[nH]c(=O)c34)cc2)CC1 | 399.52 | -0.2962 | 106.93 | 5 | 28 | 4 | 4 | 0.473319 |
6jof | 2.2 | 2,019 | BWR | A | 301 | kd | = | 10.4 | uM | -4.982967 | MOAD | Kd=10.4uM | P9WFY7 | tRNA (guanine-N(1)-)-methyltransferase | [NH3+][C@H]1CC[N@H+](Cc2ccc(CNC(=O)c3csc4nc[nH]c(=O)c34)cc2)CC1 | 399.52 | -0.2962 | 106.93 | 5 | 28 | 4 | 4 | 0.473319 |
6jok | 3.8 | 2,020 | B49 | A | 1001 | kd | = | 0.79 | nM | -9.102373 | BindingDB | Kd=0.790000nM,IC50=130nM | P16234 | Platelet-derived growth factor receptor alpha | CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C | 399.49 | 1.91784 | 78.43 | 7 | 29 | 4 | 2 | 0.537026 |
6jol | 1.9 | 2,020 | STI | A | 1001 | kd | = | 31 | nM | -7.508638 | BindingDB | Kd=31nM,IC50=642nM,Ki=2nM,EC50=90nM | P16234 | Platelet-derived growth factor receptor alpha | Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | 494.623 | 3.17322 | 87.48 | 7 | 37 | 3 | 6 | 0.365917 |
6jon | 2.34 | 2,019 | DTP | A | 401 | kd | = | 13.2 | uM | -4.879426 | MOAD | Kd=13.2uM | M5AAG8 | Primase | 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 |
6jqr | 2.2 | 2,019 | C6F | A | 1001 | ic50 | = | 0.41 | nM | -9.387216 | BindingDB | IC50=0.41nM | P36888 | Receptor-type tyrosine-protein kinase FLT3,Receptor-type tyrosine-protein kinase FLT3 | CCc1nc(C(N)=O)c(Nc2ccc(N3CCC([NH+]4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1 | 553.732 | 1.2801 | 122.31 | 9 | 40 | 4 | 9 | 0.36379 |
6jrx | 2.201 | 2,020 | 9JO | A | 1101 | ic50 | = | 6.8 | nM | -8.167491 | BindingDB | IC50=6.8nM | P00533 | Epidermal growth factor receptor | CCC(=O)N[C@H]1CC[C@@H](N2C(=O)N(c3ccccc3Cl)Cc3cnc(Nc4ccc(N5CC[NH+](C)CC5)c(C)c4)nc32)CC1 | 618.206 | 4.30072 | 98.14 | 7 | 44 | 3 | 6 | 0.365815 |
6jse | 2.0 | 2,019 | C6R | A | 508 | ic50 | = | 1.7 | nM | -8.769551 | MOAD | ic50=1.7nM | P56817 | Beta-secretase 1 | C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)[NH+]=C(N)SC[C@@H]1c1ccccc1 | 470.525 | 2.3149 | 104.1 | 6 | 33 | 3 | 6 | 0.510936 |
6jsf | 2.3 | 2,019 | C7X | A | 510 | ic50 | = | 3.3 | nM | -8.481486 | MOAD | ic50=3.3nM | P56817 | Beta-secretase 1 | C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)[NH+]=C(N)SC[C@H]1c1ccccc1 | 470.525 | 2.3149 | 104.1 | 6 | 33 | 3 | 6 | 0.510936 |
6jsg | 2.3 | 2,019 | C6U | A | 507 | ic50 | = | 4.6 | nM | -8.337242 | MOAD | ic50=4.6nM | P56817 | Beta-secretase 1 | C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCSC(N)=[NH+]1 | 379.868 | 1.8738 | 81.98 | 3 | 25 | 3 | 4 | 0.760055 |
6jsn | 2.6 | 2,019 | C7O | A | 508 | ki | = | 1.9 | nM | -8.721246 | BindingDB | IC50=3.8nM,Ki=1.9nM | P56817 | Beta-secretase 1 | C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)[NH+]=C(N)SCC12CCS(=O)(=O)CC2 | 512.584 | 0.7261 | 138.24 | 5 | 34 | 3 | 8 | 0.533067 |
6jsz | 1.53 | 2,019 | C7O | A | 401 | ic50 | = | 1.9 | nM | -8.721246 | MOAD | ic50=1.9nM | Q9Y5Z0 | Beta-secretase 2 | C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)[NH+]=C(N)SCC12CCS(=O)(=O)CC2 | 512.584 | 0.7261 | 138.24 | 5 | 34 | 3 | 8 | 0.533067 |
6jt3 | 2.4 | 2,019 | C83 | A | 505 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | P56817 | Beta-secretase 1 | C[C@H]1SC(N)=[NH+][C@](C)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)[C@H]1F | 426.444 | 1.2577 | 104.1 | 5 | 29 | 3 | 6 | 0.665144 |
6jt4 | 2.2 | 2,020 | C86 | A | 506 | ic50 | = | 9.1 | nM | -8.040959 | MOAD | ic50=9.1nM | P56817 | Beta-secretase 1 | C[C@@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)C[C@@H](C(F)(F)F)SC(N)=[NH+]1 | 462.424 | 1.8521 | 104.1 | 5 | 31 | 3 | 6 | 0.586399 |
6jtc | 2.39 | 2,019 | C8O | A | 802 | ki | = | 8.45 | uM | -5.073143 | MOAD | Ki=8.45uM | B2RID1 | Asp/Glu-specific dipeptidyl-peptidase | [NH3+]CCNc1ccc([N+](=O)[O-])cc1C(=O)[O-] | 225.204 | -1.3879 | 122.94 | 5 | 16 | 2 | 5 | 0.471473 |
6jtc | 2.39 | 2,019 | C8O | B | 801 | ki | = | 8.45 | uM | -5.073143 | MOAD | Ki=8.45uM | B2RID1 | Asp/Glu-specific dipeptidyl-peptidase | [NH3+]CCNc1ccc([N+](=O)[O-])cc1C(=O)[O-] | 225.204 | -1.3879 | 122.94 | 5 | 16 | 2 | 5 | 0.471473 |
6jut | 2.1 | 2,019 | C9O | A | 401 | ic50 | = | 2.1 | nM | -8.677781 | MOAD | ic50=2.1nM | Q9NYL2 | Mitogen-activated protein kinase kinase kinase MLT | COc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5cccc(Br)c5)c4F)nn3)cc12 | 562.356 | 4.0557 | 127.68 | 6 | 35 | 2 | 8 | 0.319697 |
6juu | 1.903 | 2,020 | C9R | A | 401 | ic50 | = | 4 | nM | -8.39794 | MOAD | ic50=4.0nM | Q9NYL2 | Mitogen-activated protein kinase kinase kinase MLT | COc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5cccc6ccccc56)c4F)nn3)cc12 | 533.52 | 4.4464 | 127.68 | 6 | 38 | 2 | 8 | 0.323861 |
6jux | 1.75 | 2,020 | C9U | A | 501 | ic50 | = | 9.4 | nM | -8.026872 | MOAD | ic50=9.4nM | Q04771 | Activin receptor type-1 | CCn1cc(-c2ccnc(Nc3ccc(N4CC[NH2+]CC4)cc3)n2)c(-c2cccnc2)n1 | 427.536 | 2.549 | 88.37 | 6 | 32 | 2 | 7 | 0.491709 |
6jvr | 2.295 | 2,020 | CJU | A | 200 | ic50 | = | 0.8 | nM | -9.09691 | BindingDB | IC50=0.800000nM | P36639 | 7,8-dihydro-8-oxoguanine triphosphatase | CNc1cc(N2CCCCC2)nc(N)n1 | 207.281 | 1.0908 | 67.07 | 2 | 15 | 2 | 5 | 0.759552 |
6jwa | 1.781 | 2,019 | 5ID | A | 401 | ic50 | = | 10.9 | uM | -4.962574 | MOAD | ic50=10.9uM | P68400 | Casein kinase II subunit alpha | Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 392.153 | -0.7704 | 126.65 | 2 | 20 | 4 | 8 | 0.494695 |
6jx9 | 1.8 | 2,020 | CQC | A | 501 | ki | = | 0.00392 | uM | -8.406714 | MOAD | Ki=0.00392uM | P93836 | 4-hydroxyphenylpyruvate dioxygenase | CC1=NN(C)C(=O)C1=C(O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O | 375.384 | 2.5998 | 90.28 | 3 | 28 | 1 | 5 | 0.507208 |
6jyq | 1.75 | 2,020 | EAU | U | 301 | ki | = | 156 | nM | -6.806875 | BindingDB | Ki=156nM | P00749 | Urokinase-type plasminogen activator | NC(=[NH2+])NC(=O)c1nc(-c2ccco2)c(N2CCCCCC2)nc1N | 344.399 | -0.4972 | 148.89 | 3 | 25 | 4 | 6 | 0.433058 |
6jzu | 2.181 | 2,020 | PL3 | B | 301 | kd | = | 2.2 | uM | -5.657577 | MOAD | Kd=2.2uM | Q8KPT4 | Aldehyde decarbonylase | CCCCCCCCCCCCCCCCO | 242.447 | 5.46 | 20.23 | 14 | 17 | 1 | 1 | 0.400968 |
6k04 | 1.251 | 2,019 | CQF | A | 501 | ki | = | 3.1 | nM | -8.508638 | MOAD | Ki=3.1nM | P25440 | Bromodomain-containing protein 2 | Cc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1[C@H](Nc1ccc(Cl)cc1)CC2 | 404.905 | 4.72902 | 60.56 | 3 | 29 | 1 | 6 | 0.535909 |
6k05 | 1.935 | 2,019 | CQF | A | 201 | ki | = | 95.5 | nM | -7.019997 | MOAD | Ki=95.5nM | P25440 | Bromodomain-containing protein 2 | Cc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1[C@H](Nc1ccc(Cl)cc1)CC2 | 404.905 | 4.72902 | 60.56 | 3 | 29 | 1 | 6 | 0.535909 |
6k05 | 1.935 | 2,019 | CQF | B | 201 | ki | = | 95.5 | nM | -7.019997 | MOAD | Ki=95.5nM | P25440 | Bromodomain-containing protein 2 | Cc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1[C@H](Nc1ccc(Cl)cc1)CC2 | 404.905 | 4.72902 | 60.56 | 3 | 29 | 1 | 6 | 0.535909 |
6k0j | 2.352 | 2,019 | CQO | A | 601 | ic50 | = | 13 | nM | -7.886057 | MOAD | ic50=13.0nM | Q92630 | Dual specificity tyrosine-phosphorylation-regulated kinase 2 | COc1ccc2nc3ccc(OC)cc3c(SCCC[NH3+])c2c1 | 329.445 | 3.1293 | 58.99 | 6 | 23 | 1 | 4 | 0.428721 |
6k0t | 1.84 | 2,019 | CTU | A | 501 | ec50 | = | 2.5 | nM | -8.60206 | BindingDB | EC50=2.5nM | P37231 | Peroxisome proliferator-activated receptor gamma | C/C(=C1/c2ccc(Cc3c(C4CC4)nc4c(Cl)cccn34)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1 | 528.971 | 6.1427 | 85.42 | 4 | 38 | 1 | 6 | 0.302562 |
6k0t | 1.84 | 2,019 | CTU | C | 501 | ec50 | = | 2.5 | nM | -8.60206 | BindingDB | EC50=2.5nM | P37231 | Peroxisome proliferator-activated receptor gamma | C/C(=C1/c2ccc(Cc3c(C4CC4)nc4c(Cl)cccn34)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1 | 528.971 | 6.1427 | 85.42 | 4 | 38 | 1 | 6 | 0.302562 |
6k35 | 2.36 | 2,020 | NGT | A | 701 | ic50 | = | 11.9 | uM | -4.924453 | MOAD | ic50=11.9uM | D9ISE0 | Beta-N-acetylglucosaminidase Nag2 | CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1 | 219.262 | -1.0408 | 82.28 | 1 | 14 | 3 | 6 | 0.524516 |
6k35 | 2.36 | 2,020 | NGT | B | 701 | ic50 | = | 11.9 | uM | -4.924453 | MOAD | ic50=11.9uM | D9ISE0 | Beta-N-acetylglucosaminidase Nag2 | CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1 | 219.262 | -1.0408 | 82.28 | 1 | 14 | 3 | 6 | 0.524516 |
6k3e | 2.87 | 2,020 | CW0 | A | 901 | ic50 | = | 49.7 | nM | -7.303644 | BindingDB | IC50=49.7nM | O60341 | Lysine-specific histone demethylase 1A | O=C(OCC1CC[NH2+]CC1)N1CCC(F)(C[NH2+][C@@H]2C[C@H]2c2ccccc2)CC1 | 391.531 | 1.02 | 62.76 | 6 | 28 | 2 | 2 | 0.760638 |
6k3l | 2.09 | 2,019 | 3NG | B | 401 | kd | = | 60.1 | nM | -7.221126 | MOAD | Kd=60.1nM | J9VNH4 | CMGC/CK2 protein kinase | O=C([O-])c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 | 348.769 | 3.5435 | 77.94 | 3 | 25 | 1 | 5 | 0.572803 |
6k3n | 1.97 | 2,020 | CW6 | A | 501 | ic50 | = | 5.3 | nM | -8.275724 | MOAD | ic50=5.3nM | P62508 | Estrogen-related receptor gamma | CC(C)(c1ccc(O)cc1)c1ccc(O)c(F)c1 | 246.281 | 3.5628 | 40.46 | 2 | 18 | 2 | 2 | 0.850115 |
6k9h | 2.5 | 2,020 | D40 | A | 501 | ki | = | 600 | nM | -6.221849 | MOAD | Ki=600.0nM | P55055 | Oxysterols receptor LXR-beta | CC(C)(C)OC(=O)N1CC[C@@]2(C(=O)Nc3ccccc32)[C@@H]1c1ccccc1 | 364.445 | 4.2586 | 58.64 | 1 | 27 | 1 | 3 | 0.822509 |
6k9h | 2.5 | 2,020 | D40 | B | 501 | ki | = | 600 | nM | -6.221849 | MOAD | Ki=600.0nM | P55055 | Oxysterols receptor LXR-beta | CC(C)(C)OC(=O)N1CC[C@@]2(C(=O)Nc3ccccc32)[C@@H]1c1ccccc1 | 364.445 | 4.2586 | 58.64 | 1 | 27 | 1 | 3 | 0.822509 |
6k9v | 2.543 | 2,019 | D3L | B | 504 | ic50 | = | 530 | nM | -6.275724 | BindingDB | IC50=530nM | P81947,Q6B856 | Tubulin alpha-1B chain,Tubulin beta-2B chain | COc1ccc2[nH]c(C(=O)c3ccccc3)cc2c1 | 251.285 | 3.4075 | 42.09 | 3 | 19 | 1 | 2 | 0.724707 |
6k9v | 2.543 | 2,019 | D3L | D | 502 | ic50 | = | 530 | nM | -6.275724 | BindingDB | IC50=530nM | P81947,Q6B856 | Tubulin alpha-1B chain,Tubulin beta-2B chain | COc1ccc2[nH]c(C(=O)c3ccccc3)cc2c1 | 251.285 | 3.4075 | 42.09 | 3 | 19 | 1 | 2 | 0.724707 |
6ka6 | 1.891 | 2,020 | D4O | A | 601 | ic50 | = | 221 | nM | -6.655608 | MOAD | ic50=221.0nM | W7JP72,W7JP72 | Lysine--tRNA ligase,Lysine--tRNA ligase | C[C@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)C1 | 290.359 | 3.3957 | 66.76 | 2 | 21 | 2 | 4 | 0.819245 |
6ka6 | 1.891 | 2,020 | D4O | B | 601 | ic50 | = | 221 | nM | -6.655608 | MOAD | ic50=221.0nM | W7JP72,W7JP72 | Lysine--tRNA ligase,Lysine--tRNA ligase | C[C@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)C1 | 290.359 | 3.3957 | 66.76 | 2 | 21 | 2 | 4 | 0.819245 |
6ka6 | 1.891 | 2,020 | D4O | C | 601 | ic50 | = | 221 | nM | -6.655608 | MOAD | ic50=221.0nM | W7JP72,W7JP72 | Lysine--tRNA ligase,Lysine--tRNA ligase | C[C@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)C1 | 290.359 | 3.3957 | 66.76 | 2 | 21 | 2 | 4 | 0.819245 |
6ka6 | 1.891 | 2,020 | D4O | D | 601 | ic50 | = | 221 | nM | -6.655608 | MOAD | ic50=221.0nM | W7JP72,W7JP72 | Lysine--tRNA ligase,Lysine--tRNA ligase | C[C@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)C1 | 290.359 | 3.3957 | 66.76 | 2 | 21 | 2 | 4 | 0.819245 |
6kay | 1.735 | 2,020 | 2VN | A | 501 | kd | = | 1 | nM | -9 | BindingDB | EC50=200nM,Kd=1.000000nM,IC50=0.46nM,Ki=0.054100nM | Q07869 | Peroxisome proliferator-activated receptor alpha | CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)[O-] | 501.757 | 5.9446 | 72.47 | 12 | 35 | 1 | 4 | 0.283927 |
6kaz | 1.48 | 2,020 | P7F | A | 502 | ec50 | = | 1 | nM | -9 | BindingDB | EC50=1nM | Q07869 | Peroxisome proliferator-activated receptor alpha | CC[C@@H](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)[O-] | 489.548 | 4.2194 | 97.09 | 13 | 36 | 0 | 8 | 0.257646 |
6kb2 | 1.95 | 2,020 | WY1 | A | 501 | kd | = | 0.36 | nM | -9.443697 | BindingDB | EC50=1600nM,Kd=0.360000nM,IC50=10110nM | Q07869 | Peroxisome proliferator-activated receptor alpha | Cc1cccc(Nc2cc(Cl)nc(SCC(=O)[O-])n2)c1C | 322.797 | 2.33244 | 77.94 | 5 | 21 | 1 | 6 | 0.516938 |
6kb3 | 1.45 | 2,020 | 2VN | A | 502 | kd | = | 1 | nM | -9 | BindingDB | EC50=200nM,Kd=1.000000nM,IC50=0.46nM,Ki=0.054100nM | Q07869 | Peroxisome proliferator-activated receptor alpha | CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)[O-] | 501.757 | 5.9446 | 72.47 | 12 | 35 | 1 | 4 | 0.283927 |
6kb4 | 1.42 | 2,020 | P7F | A | 502 | ec50 | = | 1 | nM | -9 | BindingDB | EC50=1nM | Q07869 | Peroxisome proliferator-activated receptor alpha | CC[C@@H](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)[O-] | 489.548 | 4.2194 | 97.09 | 13 | 36 | 0 | 8 | 0.257646 |
6kb7 | 2.14 | 2,020 | WY1 | A | 501 | kd | = | 0.36 | nM | -9.443697 | BindingDB | EC50=1600nM,Kd=0.360000nM,IC50=10110nM | Q07869 | Peroxisome proliferator-activated receptor alpha | Cc1cccc(Nc2cc(Cl)nc(SCC(=O)[O-])n2)c1C | 322.797 | 2.33244 | 77.94 | 5 | 21 | 1 | 6 | 0.516938 |
6kb8 | 1.47 | 2,020 | 2VN | A | 502 | kd | = | 1 | nM | -9 | BindingDB | EC50=200nM,Kd=1.000000nM,IC50=0.46nM,Ki=0.054100nM | Q07869 | Peroxisome proliferator-activated receptor alpha | CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)[O-] | 501.757 | 5.9446 | 72.47 | 12 | 35 | 1 | 4 | 0.283927 |
6kb9 | 1.55 | 2,020 | P7F | A | 502 | ec50 | = | 1 | nM | -9 | BindingDB | EC50=1nM | Q07869 | Peroxisome proliferator-activated receptor alpha | CC[C@@H](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)[O-] | 489.548 | 4.2194 | 97.09 | 13 | 36 | 0 | 8 | 0.257646 |
6kba | 1.82 | 2,020 | WY1 | A | 501 | kd | = | 0.36 | nM | -9.443697 | BindingDB | EC50=1600nM,Kd=0.360000nM,IC50=10110nM | Q07869 | Peroxisome proliferator-activated receptor alpha | Cc1cccc(Nc2cc(Cl)nc(SCC(=O)[O-])n2)c1C | 322.797 | 2.33244 | 77.94 | 5 | 21 | 1 | 6 | 0.516938 |
6kbf | 1.92 | 2,020 | D4X | A | 602 | ic50 | = | 308 | nM | -6.511449 | MOAD | ic50=308.0nM | W7JP72,W7JP72 | Lysine--tRNA ligase,Lysine--tRNA ligase | C[C@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)N2)C1 | 289.375 | 2.9687 | 69.56 | 2 | 21 | 3 | 3 | 0.783666 |
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