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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6en5 | 1.75 | 2,017 | BJ2 | A | 702 | ki | = | 11.45 | nM | -7.941195 | MOAD | Ki=11.45nM | P12821 | Angiotensin-converting enzyme | C[C@H]([NH2+][C@H](C(=O)[O-])[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-] | 427.434 | -7.4608 | 205.26 | 9 | 30 | 2 | 8 | 0.360354 |
6en5 | 1.75 | 2,017 | BJ2 | B | 702 | ki | = | 11.45 | nM | -7.941195 | MOAD | Ki=11.45nM | P12821 | Angiotensin-converting enzyme | C[C@H]([NH2+][C@H](C(=O)[O-])[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-] | 427.434 | -7.4608 | 205.26 | 9 | 30 | 2 | 8 | 0.360354 |
6en5 | 1.75 | 2,017 | BJ2 | C | 702 | ki | = | 11.45 | nM | -7.941195 | MOAD | Ki=11.45nM | P12821 | Angiotensin-converting enzyme | C[C@H]([NH2+][C@H](C(=O)[O-])[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-] | 427.434 | -7.4608 | 205.26 | 9 | 30 | 2 | 8 | 0.360354 |
6en5 | 1.75 | 2,017 | BJ2 | D | 702 | ki | = | 11.45 | nM | -7.941195 | MOAD | Ki=11.45nM | P12821 | Angiotensin-converting enzyme | C[C@H]([NH2+][C@H](C(=O)[O-])[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-] | 427.434 | -7.4608 | 205.26 | 9 | 30 | 2 | 8 | 0.360354 |
6en6 | 1.8 | 2,018 | BJ2 | A | 711 | ki | = | 11.45 | nM | -7.941195 | MOAD | Ki=11.45nM | P12821 | Angiotensin-converting enzyme | C[C@H]([NH2+][C@H](C(=O)[O-])[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-] | 427.434 | -7.4608 | 205.26 | 9 | 30 | 2 | 8 | 0.360354 |
6en6 | 1.8 | 2,018 | BJ2 | B | 710 | ki | = | 11.45 | nM | -7.941195 | MOAD | Ki=11.45nM | P12821 | Angiotensin-converting enzyme | C[C@H]([NH2+][C@H](C(=O)[O-])[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-] | 427.434 | -7.4608 | 205.26 | 9 | 30 | 2 | 8 | 0.360354 |
6en6 | 1.8 | 2,018 | BJ2 | C | 709 | ki | = | 11.45 | nM | -7.941195 | MOAD | Ki=11.45nM | P12821 | Angiotensin-converting enzyme | C[C@H]([NH2+][C@H](C(=O)[O-])[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-] | 427.434 | -7.4608 | 205.26 | 9 | 30 | 2 | 8 | 0.360354 |
6en6 | 1.8 | 2,018 | BJ2 | D | 710 | ki | = | 11.45 | nM | -7.941195 | MOAD | Ki=11.45nM | P12821 | Angiotensin-converting enzyme | C[C@H]([NH2+][C@H](C(=O)[O-])[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-] | 427.434 | -7.4608 | 205.26 | 9 | 30 | 2 | 8 | 0.360354 |
6enc | 1.95 | 2,017 | BGW | A | 707 | ic50 | = | 0.019 | uM | -7.721246 | MOAD | ic50=0.019uM | P09960 | Leukotriene A-4 hydrolase | O=C([O-])[C@H]1CC[N@H+](Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1 | 368.458 | 1.6334 | 66.69 | 5 | 26 | 1 | 5 | 0.743423 |
6end | 2.24 | 2,017 | BGK | A | 707 | ic50 | = | 0.133 | uM | -6.876148 | MOAD | ic50=0.133uM | P09960 | Leukotriene A-4 hydrolase | O=Cc1ccc(Oc2nc3ncccc3s2)cc1 | 256.286 | 3.2961 | 52.08 | 3 | 18 | 0 | 5 | 0.674582 |
6enm | 1.59 | 2,018 | LPW | A | 301 | ic50 | = | 4.8 | nM | -8.318759 | BindingDB | IC50=4.8nM | P39900 | Macrophage metalloelastase | COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3CC(=O)NO)cc2)cc1 | 397.452 | 3.2429 | 92.7 | 6 | 28 | 2 | 5 | 0.492037 |
6enm | 1.59 | 2,018 | LPW | B | 301 | ic50 | = | 4.8 | nM | -8.318759 | BindingDB | IC50=4.8nM | P39900 | Macrophage metalloelastase | COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3CC(=O)NO)cc2)cc1 | 397.452 | 3.2429 | 92.7 | 6 | 28 | 2 | 5 | 0.492037 |
6enq | 2.2 | 2,018 | BJB | A | 501 | ec50 | = | 4,097 | nM | -5.387534 | BindingDB | EC50=4097nM | P37231 | Peroxisome proliferator-activated receptor gamma | O=C([O-])CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1 | 433.918 | 3.214 | 92.09 | 6 | 28 | 0 | 7 | 0.465187 |
6eo8 | 1.94 | 2,017 | 2FN | H | 307 | ki | = | 100 | nM | -7 | MOAD | Ki=100.0nM | P00734,P00734 | Prothrombin,Prothrombin | CC(C)[N@H+]1CC[C@H](C(=O)Nc2c(OCCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc2OCc2cc(-c3ccc(Cl)s3)on2)CC1 | 697.227 | 1.8627 | 177.41 | 14 | 47 | 6 | 12 | 0.135703 |
6eo9 | 1.84 | 2,017 | 2OJ | H | 307 | ki | = | 160 | nM | -6.79588 | MOAD | Ki=160.0nM | P00734,P00734 | Prothrombin,Prothrombin | CC(=O)OC[C@H]1O[C@@H](OCCCOc2cccc(OCc3cc(-c4ccc(Cl)s4)on3)c2NC(=O)[C@H]2CC[N@H+](C(C)C)CC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O | 865.375 | 4.1459 | 201.69 | 18 | 59 | 2 | 16 | 0.104904 |
6eog | 1.2 | 2,018 | BKK | A | 1001 | kd | = | 1.6 | uM | -5.79588 | MOAD | Kd=1.6uM | P17931 | Galectin-3 | OC[C@H]1O[C@@H](Sc2cccc(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O | 487.887 | 2.7882 | 100.63 | 5 | 32 | 3 | 8 | 0.475722 |
6eol | 1.5 | 2,018 | BKH | A | 303 | kd | = | 0.037 | uM | -7.431798 | MOAD | Kd=0.037uM | P17931 | Galectin-3 | OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O | 522.332 | 3.4416 | 100.63 | 5 | 33 | 3 | 8 | 0.441834 |
6eox | 1.3 | 2,018 | BKW | A | 306 | ic50 | = | 140 | nM | -6.853872 | BindingDB | IC50=140nM | P39900 | Macrophage metalloelastase | COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3CC(=O)[O-])cc2)cc1 | 381.429 | 2.4874 | 83.5 | 6 | 27 | 0 | 5 | 0.655023 |
6ep4 | 2.30005381157 | 2,017 | DME | A | 601 | ki | = | 4.5 | uM | -5.346787 | MOAD | Ki=4.5uM | P06276 | Cholinesterase | C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C | 258.494 | 3.5196 | 0 | 11 | 18 | 0 | 0 | 0.392838 |
6epa | 1.82 | 2,018 | BNQ | A | 204 | kd | = | 1,130 | nM | -5.946922 | BindingDB | Kd=1130nM | Q9VWX8 | FI18190p1 | O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1 | 358.466 | 5.457 | 41.99 | 5 | 26 | 1 | 3 | 0.514796 |
6epj | 1.652 | 2,018 | BOH | A | 1201 | ic50 | >= | 150,000 | nM | -3.823909 | BindingDB | IC50=>150000nM | Q6PL18 | ATPase family AAA domain-containing protein 2 | CC(=O)c1nc(NC(=O)[C@@H](C)[NH3+])sc1-c1cccc(O)c1 | 306.367 | 1.2872 | 106.93 | 4 | 21 | 3 | 5 | 0.739668 |
6ept | 1.65 | 2,018 | G1E | A | 1202 | ic50 | >= | 150,000 | nM | -3.823909 | BindingDB | IC50=>150000nM | Q6PL18 | ATPase family AAA domain-containing protein 2 | CC(=O)c1nc(NC(=O)[C@H]2C[NH2+]CCN2)sc1-c1cncc(N)c1 | 347.424 | -0.5364 | 126.61 | 4 | 24 | 4 | 7 | 0.550523 |
6epv | 1.793 | 2,018 | BQT | A | 1202 | ic50 | >= | 150,000 | nM | -3.823909 | BindingDB | IC50=>150000nM | Q6PL18 | ATPase family AAA domain-containing protein 2 | C[C@@H]([NH3+])C(=O)Nc1nc2c(s1)CCCC2=O | 240.308 | 0.231 | 86.7 | 2 | 16 | 2 | 4 | 0.775497 |
6eq0 | 2.45 | 2,018 | GLA | A | 701 | kd | = | 24 | uM | -4.619789 | MOAD | Kd=24.0uM | A0A083ZM57 | Periplasmic alpha-galactoside-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 |
6eq0 | 2.45 | 2,018 | GLA | B | 701 | kd | = | 24 | uM | -4.619789 | MOAD | Kd=24.0uM | A0A083ZM57 | Periplasmic alpha-galactoside-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 |
6eq2 | 1.802 | 2,018 | BU8 | A | 201 | kd | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1100nM,Kd=1300nM | P36639 | 7,8-dihydro-8-oxoguanine triphosphatase | Nc1nc2ncccc2[nH]1 | 134.142 | 0.5401 | 67.59 | 0 | 10 | 2 | 3 | 0.552164 |
6eq3 | 1.798 | 2,018 | BU5 | A | 201 | kd | = | 700 | nM | -6.154902 | BindingDB | Kd=700nM,IC50=400nM | P36639 | 7,8-dihydro-8-oxoguanine triphosphatase | OCc1csc(-c2ccnc3[nH]ccc23)n1 | 231.28 | 2.1787 | 61.8 | 2 | 16 | 2 | 4 | 0.710224 |
6eq4 | 1.4 | 2,018 | BSW | A | 201 | kd | = | 2,400 | nM | -5.619789 | BindingDB | Kd=2400nM,IC50=800nM | P36639 | 7,8-dihydro-8-oxoguanine triphosphatase | Fc1cnccc1-c1ccnc2[nH]ccc12 | 213.215 | 2.764 | 41.57 | 1 | 16 | 1 | 2 | 0.674866 |
6eq5 | 1.801 | 2,018 | AX7 | A | 201 | kd | = | 18,000 | nM | -4.744727 | BindingDB | IC50=44000nM,Kd=18000nM | P36639 | 7,8-dihydro-8-oxoguanine triphosphatase | Nc1nc2ccccc2[nH]1 | 133.154 | 1.1451 | 54.7 | 0 | 10 | 2 | 2 | 0.5659 |
6eq6 | 2.002 | 2,018 | EV2 | A | 201 | kd | = | 15,000 | nM | -4.823909 | BindingDB | Kd=15000nM,IC50=23000nM | P36639 | 7,8-dihydro-8-oxoguanine triphosphatase | Nc1nc2ccccc2nc1N1CCCC1 | 214.272 | 1.8122 | 55.04 | 1 | 16 | 1 | 4 | 0.786235 |
6eq8 | 2.19 | 2,018 | BQZ | A | 716 | kd | = | 0.12 | uM | -6.920819 | MOAD | Kd=0.12uM | A0A083ZM57 | Periplasmic alpha-galactoside-binding protein | OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O | 342.297 | -6.0104 | 200.53 | 3 | 23 | 9 | 11 | 0.236228 |
6eq8 | 2.19 | 2,018 | BQZ | B | 706 | kd | = | 0.12 | uM | -6.920819 | MOAD | Kd=0.12uM | A0A083ZM57 | Periplasmic alpha-galactoside-binding protein | OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O | 342.297 | -6.0104 | 200.53 | 3 | 23 | 9 | 11 | 0.236228 |
6eq8 | 2.19 | 2,018 | BQZ | C | 713 | kd | = | 0.12 | uM | -6.920819 | MOAD | Kd=0.12uM | A0A083ZM57 | Periplasmic alpha-galactoside-binding protein | OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O | 342.297 | -6.0104 | 200.53 | 3 | 23 | 9 | 11 | 0.236228 |
6eq8 | 2.19 | 2,018 | BQZ | D | 708 | kd | = | 0.12 | uM | -6.920819 | MOAD | Kd=0.12uM | A0A083ZM57 | Periplasmic alpha-galactoside-binding protein | OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O | 342.297 | -6.0104 | 200.53 | 3 | 23 | 9 | 11 | 0.236228 |
6eqm | 1.35 | 2,018 | BUH | A | 401 | ic50 | = | 11 | nM | -7.958607 | MOAD | ic50=11.0nM | P56817 | Beta-secretase 1 | C[C@@]1(c2nc(NC(=O)c3ncc(C(F)(F)F)cc3Cl)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=[NH+]1 | 514.809 | 2.5444 | 104.1 | 3 | 34 | 3 | 5 | 0.546303 |
6eqp | 2.34941708483 | 2,017 | BUW | A | 601 | kd | = | 1.1 | uM | -5.958607 | MOAD | Kd=1.1uM | P06276 | Cholinesterase | CC[NH+](CC)[C@H](C)CN1c2ccccc2Sc2ccccc21 | 313.49 | 3.6025 | 7.68 | 5 | 22 | 1 | 2 | 0.901772 |
6equ | 1.65 | 2,017 | BVE | A | 302 | ki | = | 419 | nM | -6.377786 | MOAD | Ki=419.0nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(CC[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1 | 491.636 | 5.8652 | 64.04 | 7 | 36 | 1 | 2 | 0.289694 |
6es0 | 2.38 | 2,018 | BW8 | A | 401 | ic50 | = | 2.26 | uM | -5.645892 | MOAD | ic50=2.26uM | O43353 | Receptor-interacting serine/threonine-protein kinase 2 | CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(SCC(=O)[O-])c(F)c3)c(F)c2)ccn1 | 487.464 | 2.9977 | 132.48 | 8 | 34 | 3 | 7 | 0.416241 |
6es0 | 2.38 | 2,018 | BW8 | B | 401 | ic50 | = | 2.26 | uM | -5.645892 | MOAD | ic50=2.26uM | O43353 | Receptor-interacting serine/threonine-protein kinase 2 | CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(SCC(=O)[O-])c(F)c3)c(F)c2)ccn1 | 487.464 | 2.9977 | 132.48 | 8 | 34 | 3 | 7 | 0.416241 |
6esm | 1.104 | 2,018 | B9Z | A | 306 | ic50 | = | 2,960 | nM | -5.528708 | BindingDB | IC50=2960nM | P14780 | Matrix metalloproteinase-9,Matrix metalloproteinase-9 | COc1ccc(-c2ccc(Sc3ccccc3[C@H](CCC(=O)[O-])C(=O)[O-])cc2)cc1 | 420.486 | 2.877 | 89.49 | 9 | 30 | 0 | 6 | 0.528819 |
6esn | 1.84 | 2,018 | BWE | A | 601 | ic50 | = | 0.009 | uM | -8.045757 | MOAD | ic50=0.009uM | P51449 | Nuclear receptor ROR-gamma | CCS(=O)(=O)c1ccc([C@@H](NC(C)=O)C(=O)Nc2cc(-c3cc(C#N)cc(F)c3OC)cs2)cc1 | 515.588 | 4.04398 | 125.36 | 8 | 35 | 2 | 7 | 0.466385 |
6esu | 1.78 | 2,018 | 6IR | A | 400 | ki | = | 249.3 | mM | -0.603278 | MOAD | Ki=249.3mM | P22629 | Streptavidin | [NH3+]CCNS(=O)(=O)c1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1 | 442.587 | -0.1289 | 144.04 | 10 | 29 | 5 | 5 | 0.25326 |
6esy | 2.8 | 2,017 | TFX | A | 613 | ki | = | 3,620 | nM | -5.441291 | BindingDB | Ki=3.62e+3nM | P06276 | Cholinesterase | Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C | 283.42 | 3.76722 | 7.12 | 2 | 20 | 0 | 2 | 0.649445 |
6esy | 2.8 | 2,017 | TFX | A | 612 | ki | = | 3,620 | nM | -5.441291 | BindingDB | Ki=3.62e+3nM | P06276 | Cholinesterase | Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C | 283.42 | 3.76722 | 7.12 | 2 | 20 | 0 | 2 | 0.649445 |
6esy | 2.8 | 2,017 | TFX | B | 612 | ki | = | 3,620 | nM | -5.441291 | BindingDB | Ki=3.62e+3nM | P06276 | Cholinesterase | Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C | 283.42 | 3.76722 | 7.12 | 2 | 20 | 0 | 2 | 0.649445 |
6esy | 2.8 | 2,017 | TFX | B | 611 | ki | = | 3,620 | nM | -5.441291 | BindingDB | Ki=3.62e+3nM | P06276 | Cholinesterase | Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C | 283.42 | 3.76722 | 7.12 | 2 | 20 | 0 | 2 | 0.649445 |
6et4 | 1.7 | 2,018 | SDV | A | 503 | ic50 | = | 11 | nM | -7.958607 | MOAD | ic50=11.0nM | Q02127 | Dihydroorotate dehydrogenase (quinone), mitochondrial | O=C(N[C@@H]1CCCc2c1cnn2-c1ccccc1F)c1onc2ccccc12 | 376.391 | 3.96 | 72.95 | 3 | 28 | 1 | 5 | 0.587395 |
6et8 | 1.7 | 2,018 | BWH | A | 301 | kd | = | 5.6 | nM | -8.251812 | MOAD | Kd=5.6nM | Q8KRS7,Q8KRS7 | Albicidin resistance protein,Albicidin resistance protein | COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](CC#N)NC(=O)c4ccc(NC(=O)/C(C)=C/c5ccc(O)cc5)cc4)cc3)c(OC)c2O)ccc(C(=O)[O-])c1O | 841.81 | 4.38148 | 288.57 | 15 | 62 | 8 | 13 | 0.068026 |
6et8 | 1.7 | 2,018 | BWH | B | 301 | kd | = | 5.6 | nM | -8.251812 | MOAD | Kd=5.6nM | Q8KRS7,Q8KRS7 | Albicidin resistance protein,Albicidin resistance protein | COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](CC#N)NC(=O)c4ccc(NC(=O)/C(C)=C/c5ccc(O)cc5)cc4)cc3)c(OC)c2O)ccc(C(=O)[O-])c1O | 841.81 | 4.38148 | 288.57 | 15 | 62 | 8 | 13 | 0.068026 |
6ety | 1.68 | 2,018 | BXK | A | 820 | ic50 | = | 8.9 | nM | -8.05061 | BindingDB | IC50=8.9nM | Q04609 | Glutamate carboxypeptidase 2 | CC(C)C[C@@H](NC(=O)O[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-] | 302.259 | -3.4742 | 158.72 | 9 | 21 | 1 | 8 | 0.459427 |
6eu5 | 1.49608302465 | 2,019 | BXN | A | 502 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | Q4Q5S8 | Glycylpeptide N-tetradecanoyltransferase | Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCC[N@@H+]2CCN3CCC[C@@H]3C2)cc1Cl | 515.531 | 2.46434 | 62.88 | 7 | 33 | 1 | 5 | 0.61581 |
6euw | 1.0 | 2,017 | BYB | A | 501 | kd | = | 0.017 | uM | -7.769551 | MOAD | Kd=0.017uM | Q2LG68 | Polymerase basic protein 2 | O=C([O-])[C@H]1[C@H]2CC[C@H](CC2)[C@@H]1Nc1nc(-c2n[nH]c3ncc(F)cc23)ncc1F | 399.381 | 1.6597 | 119.51 | 4 | 29 | 2 | 7 | 0.684599 |
6euz | 1.95 | 2,018 | C8Q | B | 301 | ic50 | = | 65.6 | uM | -4.183096 | MOAD | ic50=65.6uM | P22262,P22262 | Listeriolysin positive regulatory factor A,Listeriolysin positive regulatory factor A | COc1c(Cc2cccc3ccccc23)cc(=O)n2c1SC[C@H]2C(=O)[O-] | 366.418 | 1.9976 | 71.36 | 4 | 26 | 0 | 6 | 0.706239 |
6ev0 | 2.3 | 2,018 | BYK | A | 301 | ic50 | = | 1.8 | uM | -5.744727 | MOAD | ic50=1.8uM | P22262,P22262 | Listeriolysin regulatory protein,Listeriolysin regulatory protein | CN(C)c1c(Cc2cccc3ccccc23)cc(=O)n2c1SC[C@H]2C(=O)[O-] | 379.461 | 2.055 | 65.37 | 4 | 27 | 0 | 6 | 0.694233 |
6ev0 | 2.3 | 2,018 | BYK | B | 301 | ic50 | = | 1.8 | uM | -5.744727 | MOAD | ic50=1.8uM | P22262,P22262 | Listeriolysin regulatory protein,Listeriolysin regulatory protein | CN(C)c1c(Cc2cccc3ccccc23)cc(=O)n2c1SC[C@H]2C(=O)[O-] | 379.461 | 2.055 | 65.37 | 4 | 27 | 0 | 6 | 0.694233 |
6evr | 1.5 | 2,018 | BZW | A | 302 | ki | = | 8.8 | nM | -8.055517 | MOAD | Ki=8.8nM | P00915 | Carbonic anhydrase 1 | CC(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C[C@@H]1Cc1ccccc1 | 401.488 | 1.2496 | 100.78 | 4 | 28 | 1 | 4 | 0.833083 |
6evr | 1.5 | 2,018 | BZW | B | 302 | ki | = | 8.8 | nM | -8.055517 | MOAD | Ki=8.8nM | P00915 | Carbonic anhydrase 1 | CC(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C[C@@H]1Cc1ccccc1 | 401.488 | 1.2496 | 100.78 | 4 | 28 | 1 | 4 | 0.833083 |
6ew0 | NMR | 2,018 | TA1 | B | 501 | ec50 | = | 520 | nM | -6.283997 | BindingDB | EC50=520nM | P02554 | Tubulin beta chain | CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O | 853.918 | 3.7357 | 221.29 | 10 | 62 | 4 | 14 | 0.129786 |
6ew0 | NMR | 2,018 | TA1 | D | 501 | ec50 | = | 520 | nM | -6.283997 | BindingDB | EC50=520nM | P02554 | Tubulin beta chain | CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O | 853.918 | 3.7357 | 221.29 | 10 | 62 | 4 | 14 | 0.129786 |
6ew0 | NMR | 2,018 | TA1 | F | 502 | ec50 | = | 520 | nM | -6.283997 | BindingDB | EC50=520nM | P02554 | Tubulin beta chain | CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O | 853.918 | 3.7357 | 221.29 | 10 | 62 | 4 | 14 | 0.129786 |
6ew0 | NMR | 2,018 | TA1 | G | 501 | ec50 | = | 520 | nM | -6.283997 | BindingDB | EC50=520nM | P02554 | Tubulin beta chain | CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O | 853.918 | 3.7357 | 221.29 | 10 | 62 | 4 | 14 | 0.129786 |
6ew0 | NMR | 2,018 | TA1 | H | 501 | ec50 | = | 520 | nM | -6.283997 | BindingDB | EC50=520nM | P02554 | Tubulin beta chain | CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O | 853.918 | 3.7357 | 221.29 | 10 | 62 | 4 | 14 | 0.129786 |
6ew0 | NMR | 2,018 | TA1 | I | 501 | ec50 | = | 520 | nM | -6.283997 | BindingDB | EC50=520nM | P02554 | Tubulin beta chain | CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O | 853.918 | 3.7357 | 221.29 | 10 | 62 | 4 | 14 | 0.129786 |
6ew3 | 2.14 | 2,018 | S3C | A | 506 | ic50 | = | 0.04 | uM | -7.39794 | MOAD | ic50=0.04uM | D1MEN9,D1MEN9 | Metallo-beta-lactamase VIM-2,Metallo-beta-lactamase VIM-2 | O=C([O-])/C(S)=C/c1c(Cl)ccc(Cl)c1Cl | 282.555 | 2.6674 | 40.13 | 2 | 15 | 1 | 3 | 0.514542 |
6ew3 | 2.14 | 2,018 | S3C | B | 506 | ic50 | = | 0.04 | uM | -7.39794 | MOAD | ic50=0.04uM | D1MEN9,D1MEN9 | Metallo-beta-lactamase VIM-2,Metallo-beta-lactamase VIM-2 | O=C([O-])/C(S)=C/c1c(Cl)ccc(Cl)c1Cl | 282.555 | 2.6674 | 40.13 | 2 | 15 | 1 | 3 | 0.514542 |
6ew6 | 1.39 | 2,018 | C0H | A | 201 | kd | > | 829 | uM | -3.081445 | MOAD | Kd>829.0uM | P41182 | B-cell lymphoma 6 protein | Nc1ncnc(Nc2ccccc2Cl)n1 | 221.651 | 1.8508 | 76.72 | 2 | 15 | 2 | 5 | 0.809485 |
6ew7 | 1.6 | 2,018 | C1W | A | 202 | ic50 | = | 2.9 | uM | -5.537602 | MOAD | ic50=2.9uM | P41182,P41182 | B-cell lymphoma 6 protein,B-cell lymphoma 6 protein | O=C([O-])c1ccc(Nc2ncc(Cl)c(Nc3ccc(F)cc3)n2)cc1Cl | 392.197 | 3.7732 | 89.97 | 5 | 26 | 2 | 6 | 0.687204 |
6ew7 | 1.6 | 2,018 | C1W | B | 202 | ic50 | = | 2.9 | uM | -5.537602 | MOAD | ic50=2.9uM | P41182,P41182 | B-cell lymphoma 6 protein,B-cell lymphoma 6 protein | O=C([O-])c1ccc(Nc2ncc(Cl)c(Nc3ccc(F)cc3)n2)cc1Cl | 392.197 | 3.7732 | 89.97 | 5 | 26 | 2 | 6 | 0.687204 |
6ewe | 1.46 | 2,018 | C0W | A | 304 | ic50 | = | 3.1 | uM | -5.508638 | MOAD | ic50=3.1uM | P04190 | Metallo-beta-lactamase type 2 | O=C([O-])/C(S)=C/c1csc2ccccc12 | 235.309 | 1.9219 | 40.13 | 2 | 15 | 1 | 4 | 0.637883 |
6ex1 | 1.6 | 2,018 | N19 | A | 302 | ki | = | 49.4 | nM | -7.306273 | MOAD | Ki=49.4nM | P00915 | Carbonic anhydrase 1 | NS(=O)(=O)c1ccc(C(=O)N2CC[NH2+][C@H](Cc3ccccc3)C2)cc1 | 360.459 | -0.0355 | 97.08 | 4 | 25 | 2 | 3 | 0.800831 |
6ex1 | 1.6 | 2,018 | N19 | B | 302 | ki | = | 49.4 | nM | -7.306273 | MOAD | Ki=49.4nM | P00915 | Carbonic anhydrase 1 | NS(=O)(=O)c1ccc(C(=O)N2CC[NH2+][C@H](Cc3ccccc3)C2)cc1 | 360.459 | -0.0355 | 97.08 | 4 | 25 | 2 | 3 | 0.800831 |
6ex8 | 1.6 | 2,018 | C2K | A | 301 | ki | = | 11 | nM | -7.958607 | MOAD | Ki=11.0nM | Q95PM0 | Cysteine protease | [NH3+]CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OCCCCOc3cc(C(F)(F)F)ccc3C(=O)N2)CC1 | 526.963 | 3.142 | 104.3 | 3 | 36 | 3 | 4 | 0.571319 |
6ex8 | 1.6 | 2,018 | C2K | B | 305 | ki | = | 11 | nM | -7.958607 | MOAD | Ki=11.0nM | Q95PM0 | Cysteine protease | [NH3+]CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OCCCCOc3cc(C(F)(F)F)ccc3C(=O)N2)CC1 | 526.963 | 3.142 | 104.3 | 3 | 36 | 3 | 4 | 0.571319 |
6exk | 2.1 | 2,018 | C2Q | A | 301 | ic50 | = | 1.5 | uM | -5.823909 | MOAD | ic50=1.5uM | P22262,P22262 | Listeriolysin regulatory protein,Listeriolysin regulatory protein | Cc1ccc(Cc2cc(=O)n3c(c2N(C)C)SC[C@H]3C(=O)[O-])c2ccccc12 | 393.488 | 2.36342 | 65.37 | 4 | 28 | 0 | 6 | 0.680885 |
6exk | 2.1 | 2,018 | C2Q | B | 301 | ic50 | = | 1.5 | uM | -5.823909 | MOAD | ic50=1.5uM | P22262,P22262 | Listeriolysin regulatory protein,Listeriolysin regulatory protein | Cc1ccc(Cc2cc(=O)n3c(c2N(C)C)SC[C@H]3C(=O)[O-])c2ccccc12 | 393.488 | 2.36342 | 65.37 | 4 | 28 | 0 | 6 | 0.680885 |
6exl | 1.9 | 2,018 | C2Q | A | 301 | ic50 | = | 1.5 | uM | -5.823909 | MOAD | ic50=1.5uM | P22262,P22262 | Listeriolysin positive regulatory factor A,Listeriolysin positive regulatory factor A | Cc1ccc(Cc2cc(=O)n3c(c2N(C)C)SC[C@H]3C(=O)[O-])c2ccccc12 | 393.488 | 2.36342 | 65.37 | 4 | 28 | 0 | 6 | 0.680885 |
6exl | 1.9 | 2,018 | C2Q | B | 301 | ic50 | = | 1.5 | uM | -5.823909 | MOAD | ic50=1.5uM | P22262,P22262 | Listeriolysin positive regulatory factor A,Listeriolysin positive regulatory factor A | Cc1ccc(Cc2cc(=O)n3c(c2N(C)C)SC[C@H]3C(=O)[O-])c2ccccc12 | 393.488 | 2.36342 | 65.37 | 4 | 28 | 0 | 6 | 0.680885 |
6exm | 1.6 | 2,018 | QQH | A | 301 | ic50 | = | 3 | uM | -5.522879 | MOAD | ic50=3.0uM | P22262,P22262 | Listeriolysin positive regulatory factor A,Listeriolysin positive regulatory factor A | Cc1cccc(Cc2cc(=O)n3c(c2N(C)C)SC[C@H]3C(=O)[O-])c1C | 357.455 | 1.51864 | 65.37 | 4 | 25 | 0 | 6 | 0.830032 |
6exm | 1.6 | 2,018 | QQH | B | 301 | ic50 | = | 3 | uM | -5.522879 | MOAD | ic50=3.0uM | P22262,P22262 | Listeriolysin positive regulatory factor A,Listeriolysin positive regulatory factor A | Cc1cccc(Cc2cc(=O)n3c(c2N(C)C)SC[C@H]3C(=O)[O-])c1C | 357.455 | 1.51864 | 65.37 | 4 | 25 | 0 | 6 | 0.830032 |
6exo | 1.9 | 2,018 | C3E | A | 304 | ki | = | 5.1 | nM | -8.29243 | MOAD | Ki=5.1nM | Q95PM0,Q95PM0 | Cysteine protease,Cysteine protease | N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/COc3ccccc3C(=O)N2)CC1 | 451.91 | 3.18088 | 100.45 | 2 | 32 | 2 | 5 | 0.682839 |
6exo | 1.9 | 2,018 | C3E | B | 303 | ki | = | 5.1 | nM | -8.29243 | MOAD | Ki=5.1nM | Q95PM0 | Cysteine protease | N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/COc3ccccc3C(=O)N2)CC1 | 451.91 | 3.18088 | 100.45 | 2 | 32 | 2 | 5 | 0.682839 |
6exq | 2.5 | 2,018 | C2W | A | 302 | ki | = | 9 | nM | -8.045757 | MOAD | Ki=9.0nM | Q95PM0,Q95PM0 | Cysteine protease,Cysteine protease | COc1ccc2c(c1)C(=O)N[C@H](C(=O)NC1(C#N)CC1)Cc1ccc(c(Cl)c1)OCCCCO2 | 483.952 | 3.41348 | 109.68 | 3 | 34 | 2 | 6 | 0.69192 |
6exq | 2.5 | 2,018 | C2W | B | 303 | ki | = | 9 | nM | -8.045757 | MOAD | Ki=9.0nM | Q95PM0,Q95PM0 | Cysteine protease,Cysteine protease | COc1ccc2c(c1)C(=O)N[C@H](C(=O)NC1(C#N)CC1)Cc1ccc(c(Cl)c1)OCCCCO2 | 483.952 | 3.41348 | 109.68 | 3 | 34 | 2 | 6 | 0.69192 |
6exs | 2.5 | 2,018 | C3H | A | 514 | ic50 | = | 362 | uM | -3.441291 | MOAD | ic50=362.0uM | A0A1L8Y4Q3 | Peptide ABC transporter permease | CCC[C@@](C)(CCO)SC[C@H]([NH3+])C(=O)NCC(=O)[O-] | 292.401 | -1.8626 | 117.1 | 10 | 19 | 3 | 5 | 0.436271 |
6ey8 | 2.16 | 2,018 | C4T | A | 302 | kd | = | 1.55 | uM | -5.809668 | MOAD | Kd=1.55uM | P07900 | Heat shock protein HSP 90-alpha | CN(Cc1ccc(Cl)cc1)C(=O)c1cc2c(Cc3ccccc3)n[nH]c2cc1O | 405.885 | 4.7849 | 69.22 | 5 | 29 | 2 | 3 | 0.501439 |
6ey9 | 2.0 | 2,018 | C4N | A | 302 | kd | = | 1.24 | uM | -5.906578 | MOAD | Kd=1.24uM | P07900 | Heat shock protein HSP 90-alpha | Cc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)Cc4ccc(Cl)cc4)cc23)c1 | 419.912 | 5.09332 | 69.22 | 5 | 30 | 2 | 3 | 0.472844 |
6eya | 2.1 | 2,018 | C4K | A | 301 | kd | = | 33 | nM | -7.481486 | MOAD | Kd=33.0nM | P07900 | Heat shock protein HSP 90-alpha | Cc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)c4ccc5c(c4)OCO5)cc23)c1 | 415.449 | 4.17302 | 87.68 | 4 | 31 | 2 | 5 | 0.52229 |
6eyb | 1.9 | 2,018 | C3Z | A | 301 | kd | = | 4.22 | uM | -5.374688 | MOAD | Kd=4.22uM | P07900 | Heat shock protein HSP 90-alpha | Oc1cc2n[nH]c(Cc3ccccc3)c2cc1-c1ccnn1-c1ccccc1 | 366.424 | 4.712 | 66.73 | 4 | 28 | 2 | 4 | 0.48391 |
6ez9 | 1.61 | 2,018 | C68 | A | 820 | ic50 | = | 17 | nM | -7.769551 | BindingDB | IC50=17nM | Q04609 | Glutamate carboxypeptidase 2 | CC(C)C[C@H](OC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-] | 302.259 | -3.4742 | 158.72 | 9 | 21 | 1 | 8 | 0.459427 |
6ezq | 2.39 | 2,017 | C7K | A | 602 | kd | = | 14 | uM | -4.853872 | MOAD | Kd=14.0uM | P02768 | Serum albumin | O=C([O-])CCCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12 | 377.421 | 3.1938 | 134.22 | 14 | 27 | 1 | 8 | 0.301176 |
6ezq | 2.39 | 2,017 | C7K | A | 601 | kd | = | 14 | uM | -4.853872 | MOAD | Kd=14.0uM | P02768 | Serum albumin | O=C([O-])CCCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12 | 377.421 | 3.1938 | 134.22 | 14 | 27 | 1 | 8 | 0.301176 |
6f05 | 2.2 | 2,018 | GTS | A | 301 | ki | = | 34 | uM | -4.468521 | MOAD | Ki=34.0uM | O80852,O80852 | Glutathione S-transferase F9,Glutathione S-transferase F9 | [NH3+][C@@H](CCC(=O)N[C@@H](CS(=O)(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-] | 353.309 | -6.9769 | 223.3 | 10 | 23 | 3 | 9 | 0.316571 |
6f05 | 2.2 | 2,018 | GTS | B | 301 | ki | = | 34 | uM | -4.468521 | MOAD | Ki=34.0uM | O80852,O80852,O80852 | Glutathione S-transferase F9,Glutathione S-transferase F9,Glutathione S-transferase F9 | [NH3+][C@@H](CCC(=O)N[C@@H](CS(=O)(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-] | 353.309 | -6.9769 | 223.3 | 10 | 23 | 3 | 9 | 0.316571 |
6f05 | 2.2 | 2,018 | GTS | C | 301 | ki | = | 34 | uM | -4.468521 | MOAD | Ki=34.0uM | O80852 | Glutathione S-transferase F9 | [NH3+][C@@H](CCC(=O)N[C@@H](CS(=O)(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-] | 353.309 | -6.9769 | 223.3 | 10 | 23 | 3 | 9 | 0.316571 |
6f05 | 2.2 | 2,018 | GTS | D | 301 | ki | = | 34 | uM | -4.468521 | MOAD | Ki=34.0uM | O80852,O80852,O80852 | Glutathione S-transferase F9,Glutathione S-transferase F9,Glutathione S-transferase F9 | [NH3+][C@@H](CCC(=O)N[C@@H](CS(=O)(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-] | 353.309 | -6.9769 | 223.3 | 10 | 23 | 3 | 9 | 0.316571 |
6f05 | 2.2 | 2,018 | GTS | E | 301 | ki | = | 34 | uM | -4.468521 | MOAD | Ki=34.0uM | O80852,O80852 | Glutathione S-transferase F9,Glutathione S-transferase F9 | [NH3+][C@@H](CCC(=O)N[C@@H](CS(=O)(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-] | 353.309 | -6.9769 | 223.3 | 10 | 23 | 3 | 9 | 0.316571 |
6f05 | 2.2 | 2,018 | GTS | F | 301 | ki | = | 34 | uM | -4.468521 | MOAD | Ki=34.0uM | O80852,O80852 | Glutathione S-transferase F9,Glutathione S-transferase F9 | [NH3+][C@@H](CCC(=O)N[C@@H](CS(=O)(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-] | 353.309 | -6.9769 | 223.3 | 10 | 23 | 3 | 9 | 0.316571 |
6f05 | 2.2 | 2,018 | GTS | G | 301 | ki | = | 34 | uM | -4.468521 | MOAD | Ki=34.0uM | O80852,O80852 | Glutathione S-transferase F9,Glutathione S-transferase F9 | [NH3+][C@@H](CCC(=O)N[C@@H](CS(=O)(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-] | 353.309 | -6.9769 | 223.3 | 10 | 23 | 3 | 9 | 0.316571 |
6f05 | 2.2 | 2,018 | GTS | H | 301 | ki | = | 34 | uM | -4.468521 | MOAD | Ki=34.0uM | O80852,O80852,O80852 | Glutathione S-transferase F9,Glutathione S-transferase F9,Glutathione S-transferase F9 | [NH3+][C@@H](CCC(=O)N[C@@H](CS(=O)(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-] | 353.309 | -6.9769 | 223.3 | 10 | 23 | 3 | 9 | 0.316571 |
6f05 | 2.2 | 2,018 | GTS | I | 301 | ki | = | 34 | uM | -4.468521 | MOAD | Ki=34.0uM | O80852,O80852 | Glutathione S-transferase F9,Glutathione S-transferase F9 | [NH3+][C@@H](CCC(=O)N[C@@H](CS(=O)(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-] | 353.309 | -6.9769 | 223.3 | 10 | 23 | 3 | 9 | 0.316571 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.