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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6pg8 | 1.67 | 2,019 | OGY | C | 401 | kd | = | 140 | uM | -3.853872 | MOAD | Kd=140.0uM | P61964,P61964 | WD repeat-containing protein 5,WD repeat-containing protein 5 | OCc1c[nH]c(CCCc2ccccc2)n1 | 216.284 | 2.0773 | 48.91 | 5 | 16 | 2 | 2 | 0.803517 |
6pg8 | 1.67 | 2,019 | OGY | D | 401 | kd | = | 140 | uM | -3.853872 | MOAD | Kd=140.0uM | P61964 | WD repeat-containing protein 5 | OCc1c[nH]c(CCCc2ccccc2)n1 | 216.284 | 2.0773 | 48.91 | 5 | 16 | 2 | 2 | 0.803517 |
6pg9 | 1.75 | 2,019 | OH1 | A | 401 | kd | = | 12 | uM | -4.920819 | MOAD | Kd=12.0uM | P61964 | WD repeat-containing protein 5 | O=C(NCCCCc1nc(CO)c[nH]1)c1ccccc1 | 273.336 | 1.6547 | 78.01 | 7 | 20 | 3 | 3 | 0.671245 |
6pg9 | 1.75 | 2,019 | OH1 | B | 401 | kd | = | 12 | uM | -4.920819 | MOAD | Kd=12.0uM | P61964 | WD repeat-containing protein 5 | O=C(NCCCCc1nc(CO)c[nH]1)c1ccccc1 | 273.336 | 1.6547 | 78.01 | 7 | 20 | 3 | 3 | 0.671245 |
6pga | 2.45 | 2,019 | OGM | A | 401 | kd | = | 28.9 | uM | -4.539102 | MOAD | Kd=28.9uM | P61964 | WD repeat-containing protein 5 | COC(=O)NCCCCc1ncc(CO)[nH]1 | 227.264 | 0.5807 | 87.24 | 6 | 16 | 3 | 4 | 0.620289 |
6pgb | 1.73 | 2,019 | OJG | A | 401 | kd | = | 25 | uM | -4.60206 | MOAD | Kd=25.0uM | P61964 | WD repeat-containing protein 5 | O=C(Cc1ccccc1)NCCCCc1ncc(CO)[nH]1 | 287.363 | 1.5836 | 78.01 | 8 | 21 | 3 | 3 | 0.645087 |
6pgc | 1.81 | 2,019 | OJJ | A | 403 | kd | = | 4.5 | uM | -5.346787 | MOAD | Kd=4.5uM | P61964 | WD repeat-containing protein 5 | COC(=O)N(CCCCc1nc(CO)c[nH]1)Cc1ccccc1 | 317.389 | 2.4933 | 78.45 | 8 | 23 | 2 | 4 | 0.733274 |
6pge | 1.76 | 2,019 | OJM | A | 401 | kd | = | 240 | uM | -3.619789 | MOAD | Kd=240.0uM | P61964 | WD repeat-containing protein 5 | CCOC(=O)CCc1nc(CO)c[nH]1 | 198.222 | 0.3977 | 75.21 | 5 | 14 | 2 | 4 | 0.671291 |
6pgj | 1.9 | 2,020 | OAJ | B | 203 | kd | = | 290,000 | nM | -3.537602 | BindingDB | Kd=290000nM | P0AEG4,P0AEG4 | Thiol:disulfide interchange protein DsbA,Thiol:disulfide interchange protein DsbA | Cc1cc(Oc2ccc(CC(=O)N3CCOC[C@@H]3C(=O)[O-])cc2)ccc1C#N | 379.392 | 1.1788 | 102.69 | 5 | 28 | 0 | 6 | 0.77287 |
6pgr | 1.95 | 2,020 | 8XY | A | 401 | ic50 | = | 0.062 | uM | -7.207608 | MOAD | ic50=0.062uM | P49366,P49366 | Deoxyhypusine synthase,Deoxyhypusine synthase | O=C(Nc1cccc2[nH]ccc12)c1cc2ccc(Br)cc2s1 | 371.259 | 5.3974 | 44.89 | 2 | 22 | 2 | 2 | 0.487094 |
6pgr | 1.95 | 2,020 | 8XY | B | 401 | ic50 | = | 0.062 | uM | -7.207608 | MOAD | ic50=0.062uM | P49366,P49366 | Deoxyhypusine synthase,Deoxyhypusine synthase | O=C(Nc1cccc2[nH]ccc12)c1cc2ccc(Br)cc2s1 | 371.259 | 5.3974 | 44.89 | 2 | 22 | 2 | 2 | 0.487094 |
6pgu | 1.72 | 2,019 | OK7 | A | 1702 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | Q09472 | Histone acetyltransferase p300 | CC(=O)Nc1cccs1 | 141.195 | 1.7065 | 29.1 | 1 | 9 | 1 | 2 | 0.633357 |
6pgu | 1.72 | 2,019 | OK7 | B | 1702 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | Q09472 | Histone acetyltransferase p300 | CC(=O)Nc1cccs1 | 141.195 | 1.7065 | 29.1 | 1 | 9 | 1 | 2 | 0.633357 |
6phr | 1.65 | 2,019 | SS9 | A | 502 | ic50 | = | 160 | uM | -3.79588 | MOAD | ic50=160.0uM | A0A0J7JFD7,A0A0J7JFD7 | Acetylpolyamine amidohydrolase,Acetylpolyamine amidohydrolase | [NH3+]CCC[NH2+]CCCCCS | 178.345 | -0.7181 | 44.25 | 8 | 11 | 3 | 1 | 0.324507 |
6phr | 1.65 | 2,019 | SS9 | B | 502 | ic50 | = | 160 | uM | -3.79588 | MOAD | ic50=160.0uM | A0A0J7JFD7,A0A0J7JFD7 | Acetylpolyamine amidohydrolase,Acetylpolyamine amidohydrolase | [NH3+]CCC[NH2+]CCCCCS | 178.345 | -0.7181 | 44.25 | 8 | 11 | 3 | 1 | 0.324507 |
6phz | 2.0 | 2,019 | FKS | A | 406 | ic50 | = | 350 | uM | -3.455932 | MOAD | ic50=350.0uM | A0A0J7JFD7,A0A0J7JFD7 | Acetylpolyamine Amidohydrolase,Acetylpolyamine Amidohydrolase | [NH3+]CCC[NH2+]CCCCCC(O)(O)C(F)(F)F | 260.3 | -1.0146 | 84.71 | 9 | 17 | 4 | 2 | 0.316095 |
6phz | 2.0 | 2,019 | FKS | B | 406 | ic50 | = | 350 | uM | -3.455932 | MOAD | ic50=350.0uM | A0A0J7JFD7,A0A0J7JFD7 | Acetylpolyamine Amidohydrolase,Acetylpolyamine Amidohydrolase | [NH3+]CCC[NH2+]CCCCCC(O)(O)C(F)(F)F | 260.3 | -1.0146 | 84.71 | 9 | 17 | 4 | 2 | 0.316095 |
6pi1 | 1.7 | 2,019 | B3N | A | 405 | ic50 | = | 160 | uM | -3.79588 | MOAD | ic50=160.0uM | A0A0J7JFD7,A0A0J7JFD7 | Acetylpolyamine amidohydrolase,Acetylpolyamine amidohydrolase | CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1 | 307.394 | 1.9383 | 81.67 | 9 | 22 | 3 | 4 | 0.369824 |
6pi1 | 1.7 | 2,019 | B3N | B | 406 | ic50 | = | 160 | uM | -3.79588 | MOAD | ic50=160.0uM | A0A0J7JFD7,A0A0J7JFD7 | Acetylpolyamine amidohydrolase,Acetylpolyamine amidohydrolase | CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1 | 307.394 | 1.9383 | 81.67 | 9 | 22 | 3 | 4 | 0.369824 |
6pi1 | 1.7 | 2,019 | B3N | C | 405 | ic50 | = | 160 | uM | -3.79588 | MOAD | ic50=160.0uM | A0A0J7JFD7 | Acetylpolyamine amidohydrolase | CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1 | 307.394 | 1.9383 | 81.67 | 9 | 22 | 3 | 4 | 0.369824 |
6pi1 | 1.7 | 2,019 | B3N | D | 405 | ic50 | = | 160 | uM | -3.79588 | MOAD | ic50=160.0uM | A0A0J7JFD7 | Acetylpolyamine amidohydrolase | CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1 | 307.394 | 1.9383 | 81.67 | 9 | 22 | 3 | 4 | 0.369824 |
6pi5 | 1.67 | 2,019 | GUN | A | 401 | kd | = | 0.11 | uM | -6.958607 | MOAD | Kd=0.11uM | Q936X6 | Atrazine periplasmic binding protein | Nc1nc2[nH]cnc2c(=O)[nH]1 | 151.129 | -0.7716 | 100.45 | 0 | 11 | 3 | 4 | 0.459751 |
6pi5 | 1.67 | 2,019 | GUN | B | 401 | kd | = | 0.11 | uM | -6.958607 | MOAD | Kd=0.11uM | Q936X6 | Atrazine periplasmic binding protein | Nc1nc2[nH]cnc2c(=O)[nH]1 | 151.129 | -0.7716 | 100.45 | 0 | 11 | 3 | 4 | 0.459751 |
6pi5 | 1.67 | 2,019 | GUN | C | 401 | kd | = | 0.11 | uM | -6.958607 | MOAD | Kd=0.11uM | Q936X6,Q936X6 | Atrazine periplasmic binding protein,Atrazine periplasmic binding protein | Nc1nc2[nH]cnc2c(=O)[nH]1 | 151.129 | -0.7716 | 100.45 | 0 | 11 | 3 | 4 | 0.459751 |
6pi5 | 1.67 | 2,019 | GUN | D | 401 | kd | = | 0.11 | uM | -6.958607 | MOAD | Kd=0.11uM | Q936X6 | Atrazine periplasmic binding protein | Nc1nc2[nH]cnc2c(=O)[nH]1 | 151.129 | -0.7716 | 100.45 | 0 | 11 | 3 | 4 | 0.459751 |
6pi6 | 1.65 | 2,019 | OKM | A | 401 | kd | = | 2.2 | uM | -5.657577 | MOAD | Kd=2.2uM | Q936X6 | Atrazine periplasmic binding protein | CCN=c1[nH]c(NC(C)C)nc(=O)[nH]1 | 197.242 | -0.1611 | 85.93 | 3 | 14 | 3 | 4 | 0.628942 |
6pi6 | 1.65 | 2,019 | OKM | B | 400 | kd | = | 2.2 | uM | -5.657577 | MOAD | Kd=2.2uM | Q936X6 | Atrazine periplasmic binding protein | CCN=c1[nH]c(NC(C)C)nc(=O)[nH]1 | 197.242 | -0.1611 | 85.93 | 3 | 14 | 3 | 4 | 0.628942 |
6pi6 | 1.65 | 2,019 | OKM | C | 400 | kd | = | 2.2 | uM | -5.657577 | MOAD | Kd=2.2uM | Q936X6,Q936X6 | Atrazine periplasmic binding protein,Atrazine periplasmic binding protein | CCN=c1[nH]c(NC(C)C)nc(=O)[nH]1 | 197.242 | -0.1611 | 85.93 | 3 | 14 | 3 | 4 | 0.628942 |
6pi6 | 1.65 | 2,019 | OKM | D | 400 | kd | = | 2.2 | uM | -5.657577 | MOAD | Kd=2.2uM | Q936X6 | Atrazine periplasmic binding protein | CCN=c1[nH]c(NC(C)C)nc(=O)[nH]1 | 197.242 | -0.1611 | 85.93 | 3 | 14 | 3 | 4 | 0.628942 |
6pia | 1.75 | 2,019 | XS6 | A | 407 | ic50 | = | 550 | uM | -3.259637 | MOAD | ic50=550.0uM | A0A0J7JFD7,A0A0J7JFD7 | Acetylpolyamine amidohydrolase,Acetylpolyamine amidohydrolase | [NH3+]CCC[NH2+]CCCCCC(=O)NO | 205.302 | -1.7524 | 93.58 | 9 | 14 | 4 | 2 | 0.204007 |
6pia | 1.75 | 2,019 | XS6 | B | 406 | ic50 | = | 550 | uM | -3.259637 | MOAD | ic50=550.0uM | A0A0J7JFD7,A0A0J7JFD7 | Acetylpolyamine amidohydrolase,Acetylpolyamine amidohydrolase | [NH3+]CCC[NH2+]CCCCCC(=O)NO | 205.302 | -1.7524 | 93.58 | 9 | 14 | 4 | 2 | 0.204007 |
6pia | 1.75 | 2,019 | XS6 | C | 406 | ic50 | = | 550 | uM | -3.259637 | MOAD | ic50=550.0uM | A0A0J7JFD7 | Acetylpolyamine amidohydrolase | [NH3+]CCC[NH2+]CCCCCC(=O)NO | 205.302 | -1.7524 | 93.58 | 9 | 14 | 4 | 2 | 0.204007 |
6pia | 1.75 | 2,019 | XS6 | D | 405 | ic50 | = | 550 | uM | -3.259637 | MOAD | ic50=550.0uM | A0A0J7JFD7 | Acetylpolyamine amidohydrolase | [NH3+]CCC[NH2+]CCCCCC(=O)NO | 205.302 | -1.7524 | 93.58 | 9 | 14 | 4 | 2 | 0.204007 |
6pib | 2.26 | 2,020 | OKV | A | 303 | ic50 | = | 0.36 | uM | -6.443697 | MOAD | ic50=0.36uM | A6T5R0 | UDP-2,3-diacylglucosamine hydrolase | CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21 | 453.486 | 3.1253 | 60.93 | 3 | 31 | 0 | 4 | 0.716714 |
6pic | 2.031 | 2,019 | 6XA | A | 405 | ic50 | = | 410 | uM | -3.387216 | MOAD | ic50=410.0uM | A0A0J7JFD7 | Acetylpolyamine Amidohydrolase | [NH3+]CCCCCC(=O)NO | 147.198 | -0.7059 | 76.97 | 5 | 10 | 3 | 2 | 0.272872 |
6pic | 2.031 | 2,019 | 6XA | B | 405 | ic50 | = | 410 | uM | -3.387216 | MOAD | ic50=410.0uM | A0A0J7JFD7 | Acetylpolyamine Amidohydrolase | [NH3+]CCCCCC(=O)NO | 147.198 | -0.7059 | 76.97 | 5 | 10 | 3 | 2 | 0.272872 |
6pic | 2.031 | 2,019 | 6XA | C | 405 | ic50 | = | 410 | uM | -3.387216 | MOAD | ic50=410.0uM | A0A0J7JFD7 | Acetylpolyamine Amidohydrolase | [NH3+]CCCCCC(=O)NO | 147.198 | -0.7059 | 76.97 | 5 | 10 | 3 | 2 | 0.272872 |
6pic | 2.031 | 2,019 | 6XA | D | 405 | ic50 | = | 410 | uM | -3.387216 | MOAD | ic50=410.0uM | A0A0J7JFD7 | Acetylpolyamine Amidohydrolase | [NH3+]CCCCCC(=O)NO | 147.198 | -0.7059 | 76.97 | 5 | 10 | 3 | 2 | 0.272872 |
6pic | 2.031 | 2,019 | 6XA | E | 405 | ic50 | = | 410 | uM | -3.387216 | MOAD | ic50=410.0uM | A0A0J7JFD7 | Acetylpolyamine Amidohydrolase | [NH3+]CCCCCC(=O)NO | 147.198 | -0.7059 | 76.97 | 5 | 10 | 3 | 2 | 0.272872 |
6pic | 2.031 | 2,019 | 6XA | F | 405 | ic50 | = | 410 | uM | -3.387216 | MOAD | ic50=410.0uM | A0A0J7JFD7 | Acetylpolyamine Amidohydrolase | [NH3+]CCCCCC(=O)NO | 147.198 | -0.7059 | 76.97 | 5 | 10 | 3 | 2 | 0.272872 |
6pic | 2.031 | 2,019 | 6XA | G | 405 | ic50 | = | 410 | uM | -3.387216 | MOAD | ic50=410.0uM | A0A0J7JFD7 | Acetylpolyamine Amidohydrolase | [NH3+]CCCCCC(=O)NO | 147.198 | -0.7059 | 76.97 | 5 | 10 | 3 | 2 | 0.272872 |
6pic | 2.031 | 2,019 | 6XA | H | 405 | ic50 | = | 410 | uM | -3.387216 | MOAD | ic50=410.0uM | A0A0J7JFD7 | Acetylpolyamine Amidohydrolase | [NH3+]CCCCCC(=O)NO | 147.198 | -0.7059 | 76.97 | 5 | 10 | 3 | 2 | 0.272872 |
6pid | 1.546 | 2,019 | OKS | A | 406 | ic50 | = | 380 | uM | -3.420216 | MOAD | ic50=380.0uM | A0A0J7JFD7,A0A0J7JFD7 | Acetylpolyamine amidohydrolase,Acetylpolyamine amidohydrolase | [NH3+]CCCCCCCC(=O)NO | 175.252 | 0.0743 | 76.97 | 7 | 12 | 3 | 2 | 0.290846 |
6pid | 1.546 | 2,019 | OKS | B | 405 | ic50 | = | 380 | uM | -3.420216 | MOAD | ic50=380.0uM | A0A0J7JFD7,A0A0J7JFD7 | Acetylpolyamine amidohydrolase,Acetylpolyamine amidohydrolase | [NH3+]CCCCCCCC(=O)NO | 175.252 | 0.0743 | 76.97 | 7 | 12 | 3 | 2 | 0.290846 |
6piq | 2.1 | 2,020 | OAV | A | 201 | kd | = | 62,000 | nM | -4.207608 | BindingDB | Kd=62000nM | P0AEG4,P0AEG4 | Thiol:disulfide interchange protein DsbA,Thiol:disulfide interchange protein DsbA | CCN(CCn1cccn1)C(=O)Cc1ccc(Oc2ccc(C#N)c(C)c2)cc1 | 388.471 | 3.9467 | 71.15 | 8 | 29 | 0 | 5 | 0.585821 |
6pit | 2.25 | 2,019 | EST | A | 601 | kd | = | 0.2 | nM | -9.69897 | BindingDB | IC50=1.3nM,Kd=0.2nM,EC50=0.75nM,Ki=0.21nM | P03372 | Estrogen receptor | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 272.388 | 3.6092 | 40.46 | 0 | 20 | 2 | 2 | 0.75717 |
6pit | 2.25 | 2,019 | EST | B | 601 | kd | = | 0.2 | nM | -9.69897 | BindingDB | IC50=1.3nM,Kd=0.2nM,EC50=0.75nM,Ki=0.21nM | P03372 | Estrogen receptor | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 272.388 | 3.6092 | 40.46 | 0 | 20 | 2 | 2 | 0.75717 |
6piu | 2.28 | 2,020 | OL7 | A | 1202 | ki | = | 9.68 | nM | -8.014125 | MOAD | Ki=9.68nM | A0A0B4WYC6 | NS3 protease | COC(=O)N[C@H](C(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4cc(OC)ccc4nc3C)CN2C1=O)C1CCCCC1 | 852.024 | 3.47852 | 224.32 | 10 | 60 | 4 | 12 | 0.25244 |
6piv | 2.14 | 2,020 | OLJ | A | 1202 | ki | = | 2.3 | nM | -8.638272 | MOAD | Ki=2.3nM | A0A0B4WYC6 | NS3/4A protease | COc1ccc2nc(C)c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)O[C@@H]5C[C@@H]6C[C@@H]6C5)C(=O)N4C3)nc2c1 | 778.929 | 3.58212 | 195.22 | 8 | 55 | 3 | 11 | 0.331758 |
6piw | 1.9 | 2,020 | OLV | A | 1202 | ki | = | 12.7 | nM | -7.896196 | MOAD | Ki=12.7nM | A0A0B4WYC6 | NS3/A4 protease | COc1ccc2nc(C)c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCCC5)C(=O)N4C3)nc2c1 | 780.945 | 4.11632 | 195.22 | 8 | 55 | 3 | 11 | 0.326422 |
6pix | 1.87 | 2,020 | OLY | A | 1202 | ki | = | 931 | nM | -6.03105 | MOAD | Ki=931.0nM | A0A0B4WYC6 | NS3/4A protease | COC(=O)NC1(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5c(nc4C)CC=C(OC)C5)CN3C2=O)CCCC1 | 825.986 | 2.30952 | 224.32 | 9 | 58 | 4 | 12 | 0.263562 |
6piy | 1.862 | 2,020 | OMS | A | 1201 | ki | = | 46.4 | nM | -7.333482 | MOAD | Ki=46.4nM | A0A0B4WYC6 | NS3/4A protease | COc1ccc2nc(C)c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5(C)CCC5)C(=O)N4C3)nc2c1 | 766.918 | 3.72622 | 195.22 | 8 | 54 | 3 | 11 | 0.331599 |
6piz | 1.89 | 2,020 | ON4 | A | 1203 | ki | = | 27.9 | nM | -7.554396 | MOAD | Ki=27.9nM | A0A0B4WYC6 | NS3/4A protease | COc1ccc2nc(C)c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5(C)CC5)C(=O)N4C3)nc2c1 | 752.891 | 3.33612 | 195.22 | 8 | 53 | 3 | 11 | 0.33495 |
6pj0 | 2.05 | 2,020 | OMV | A | 1301 | ki | = | 21.7 | nM | -7.66354 | MOAD | Ki=21.7nM | A0A0B4WYC6 | NS3/4 Aprotease | CCC1(OC(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5cc(OC)ccc5nc4C)CN3C2=O)CCCC1 | 794.972 | 4.50642 | 195.22 | 9 | 56 | 3 | 11 | 0.302579 |
6pj1 | 1.89 | 2,020 | GKM | A | 1205 | ki | = | 16 | nM | -7.79588 | MOAD | Ki=16.0nM | A0A0B4WYC6 | NS3/4A protease | COc1ccc2nc(C)c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5(C)CCCC5)C(=O)N4C3)nc2c1 | 780.945 | 4.11632 | 195.22 | 8 | 55 | 3 | 11 | 0.326422 |
6pj2 | 2.1 | 2,020 | OM7 | A | 9202 | ki | = | 81 | nM | -7.091515 | MOAD | Ki=81.0nM | A0A0B4WYC6 | NS3 protease | CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4cc(OC)ccc4nc3C)CN2C1=O | 809.987 | 2.72442 | 215.09 | 11 | 57 | 4 | 11 | 0.242327 |
6pj3 | 2.25 | 2,020 | OKY | A | 303 | ki | = | 0.01 | uM | -8 | MOAD | Ki=0.01uM | A6T5R0 | UDP-2,3-diacylglucosamine hydrolase | CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cc(Cl)cc(C(F)(F)F)c4)CC3)ccc21 | 487.931 | 3.7787 | 60.93 | 3 | 32 | 0 | 4 | 0.660871 |
6pjc | 1.965 | 2,020 | OR1 | A | 101 | ki | = | 0.017 | nM | -10.769551 | MOAD | Ki=0.017nM | P12497,P12497 | Protease NL4-3,Protease NL4-3 | Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21 | 602.728 | 4.25964 | 115.35 | 13 | 44 | 3 | 7 | 0.267894 |
6pjc | 1.965 | 2,020 | OR1 | C | 101 | ki | = | 0.017 | nM | -10.769551 | MOAD | Ki=0.017nM | P12497,P12497,P12497,P12497 | Protease NL4-3,Protease NL4-3,Protease NL4-3,Protease NL4-3 | Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21 | 602.728 | 4.25964 | 115.35 | 13 | 44 | 3 | 7 | 0.267894 |
6pjd | 1.892 | 2,020 | OQY | A | 101 | ki | = | 0.018 | nM | -10.744727 | MOAD | Ki=0.018nM | P12497,P12497 | Protease NL4-3,Protease NL4-3 | COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)C(C)(C)C | 611.736 | 3.3345 | 144.45 | 12 | 44 | 4 | 8 | 0.286211 |
6pje | 1.922 | 2,020 | OPJ | A | 101 | ki | = | 46 | nM | -7.337242 | MOAD | Ki=46.0nM | P12497,P12497 | Protease NL4-3,Protease NL4-3 | COC(=O)NC1(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)CCCC1 | 609.72 | 3.2326 | 144.45 | 12 | 44 | 4 | 8 | 0.287243 |
6pjf | 1.94 | 2,020 | OP7 | A | 101 | ki | = | 0.235 | nM | -9.628932 | MOAD | Ki=0.235nM | P12497,P12497 | Protease NL4-3,Protease NL4-3 | COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)C1CCCC1 | 623.747 | 3.4786 | 144.45 | 13 | 45 | 4 | 8 | 0.265618 |
6pjg | 1.8 | 2,020 | ORV | A | 101 | ki | = | 0.019 | nM | -10.721246 | MOAD | Ki=0.019nM | P12497,P12497 | Protease NL4-3,Protease NL4-3 | COC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21 | 569.655 | 2.3083 | 144.45 | 12 | 41 | 4 | 8 | 0.304914 |
6pjh | 1.85 | 2,020 | OQG | A | 101 | ki | = | 0.074 | nM | -10.130768 | MOAD | Ki=0.074nM | P12497,P12497 | Protease NL4-3,Protease NL4-3 | COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)C(C)C | 597.709 | 2.9444 | 144.45 | 13 | 43 | 4 | 8 | 0.275995 |
6pji | 1.9 | 2,020 | OO4 | A | 101 | ki | = | 0.571 | nM | -9.243364 | MOAD | Ki=0.571nM | P12497,P12497 | Protease NL4-3,Protease NL4-3 | COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)C1CC1 | 595.693 | 2.6984 | 144.45 | 13 | 43 | 4 | 8 | 0.276807 |
6pjk | 2.002 | 2,020 | OQD | A | 101 | ki | = | 0.055 | nM | -10.259637 | MOAD | Ki=0.055nM | P12497,P12497 | Protease NL4-3,Protease NL4-3 | CC[C@H](C)[C@H](NC(=O)OC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21 | 611.736 | 3.3345 | 144.45 | 14 | 44 | 4 | 8 | 0.254746 |
6pjl | 1.993 | 2,020 | OQA | A | 101 | ki | = | 0.027 | nM | -10.568636 | MOAD | Ki=0.027nM | P12497,P12497 | Protease NL4-3,Protease NL4-3 | CC[C@@H](C)[C@H](NC(=O)OC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21 | 611.736 | 3.3345 | 144.45 | 14 | 44 | 4 | 8 | 0.254746 |
6pjm | 1.93 | 2,020 | OQV | B | 101 | ki | = | 0.013 | nM | -10.886057 | MOAD | Ki=0.013nM | P12497,P12497 | Protease NL4-3,Protease NL4-3 | COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)C(C)(C)C | 611.736 | 3.3345 | 144.45 | 12 | 44 | 4 | 8 | 0.286211 |
6pjn | 1.98 | 2,020 | OQP | B | 101 | ki | = | 7.3 | nM | -8.136677 | MOAD | Ki=7.3nM | P12497,P12497 | Protease NL4-3,Protease NL4-3 | COC(=O)NC1(C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)CCCC1 | 609.72 | 3.2326 | 144.45 | 12 | 44 | 4 | 8 | 0.287243 |
6pjo | 1.95 | 2,020 | OQ7 | A | 101 | ki | = | 0.161 | nM | -9.793174 | MOAD | Ki=0.161nM | P12497,P12497 | Protease NL4-3,Protease NL4-3 | COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)C1CCCC1 | 623.747 | 3.4786 | 144.45 | 13 | 45 | 4 | 8 | 0.265618 |
6pl1 | 2.03 | 2,019 | OOJ | A | 801 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | P04629 | High affinity nerve growth factor receptor | Cc1ccc2nc(CSc3nnc(NC(=O)Nc4cccc(C(F)(F)F)c4)s3)cc(=O)n2c1 | 492.508 | 4.80952 | 101.28 | 5 | 33 | 2 | 8 | 0.306354 |
6pl3 | 3.0 | 2,019 | OOD | A | 801 | ic50 | = | 3 | nM | -8.522879 | BindingDB | IC50=3.0nM | P04629 | High affinity nerve growth factor receptor | CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)n(-c2ccccc2)n1 | 445.483 | 2.941 | 116.82 | 6 | 33 | 1 | 9 | 0.453566 |
6plf | 1.7 | 2,019 | ONV | A | 401 | ic50 | = | 0.238 | uM | -6.623423 | MOAD | ic50=0.238uM | O43175 | D-3-phosphoglycerate dehydrogenase | O=C1NC[C@@H](COc2cc3[nH]c(C(=O)N[C@H](CO)c4ccc(C(=O)[O-])cc4)cc3cc2Cl)O1 | 472.861 | 1.1354 | 152.81 | 8 | 33 | 4 | 7 | 0.383103 |
6plf | 1.7 | 2,019 | ONV | B | 401 | ic50 | = | 0.238 | uM | -6.623423 | MOAD | ic50=0.238uM | O43175 | D-3-phosphoglycerate dehydrogenase | O=C1NC[C@@H](COc2cc3[nH]c(C(=O)N[C@H](CO)c4ccc(C(=O)[O-])cc4)cc3cc2Cl)O1 | 472.861 | 1.1354 | 152.81 | 8 | 33 | 4 | 7 | 0.383103 |
6plg | 2.93 | 2,019 | ONS | A | 401 | ic50 | = | 15 | nM | -7.823909 | BindingDB | IC50=15nM | O43175,O43175 | D-3-phosphoglycerate dehydrogenase,D-3-phosphoglycerate dehydrogenase | Cn1c(C(=O)NC2(c3ccc([C@H](C(=O)[O-])c4cccnc4)cc3)COC2)cc2c(Cl)c(Cl)ccc21 | 509.369 | 3.4174 | 96.28 | 6 | 35 | 1 | 6 | 0.429975 |
6plg | 2.93 | 2,019 | ONS | B | 401 | ic50 | = | 15 | nM | -7.823909 | BindingDB | IC50=15nM | O43175,O43175 | D-3-phosphoglycerate dehydrogenase,D-3-phosphoglycerate dehydrogenase | Cn1c(C(=O)NC2(c3ccc([C@H](C(=O)[O-])c4cccnc4)cc3)COC2)cc2c(Cl)c(Cl)ccc21 | 509.369 | 3.4174 | 96.28 | 6 | 35 | 1 | 6 | 0.429975 |
6plg | 2.93 | 2,019 | ONS | C | 401 | ic50 | = | 15 | nM | -7.823909 | BindingDB | IC50=15nM | O43175 | D-3-phosphoglycerate dehydrogenase | Cn1c(C(=O)NC2(c3ccc([C@H](C(=O)[O-])c4cccnc4)cc3)COC2)cc2c(Cl)c(Cl)ccc21 | 509.369 | 3.4174 | 96.28 | 6 | 35 | 1 | 6 | 0.429975 |
6plg | 2.93 | 2,019 | ONS | D | 401 | ic50 | = | 15 | nM | -7.823909 | BindingDB | IC50=15nM | O43175,O43175 | D-3-phosphoglycerate dehydrogenase,D-3-phosphoglycerate dehydrogenase | Cn1c(C(=O)NC2(c3ccc([C@H](C(=O)[O-])c4cccnc4)cc3)COC2)cc2c(Cl)c(Cl)ccc21 | 509.369 | 3.4174 | 96.28 | 6 | 35 | 1 | 6 | 0.429975 |
6plg | 2.93 | 2,019 | ONS | E | 401 | ic50 | = | 15 | nM | -7.823909 | BindingDB | IC50=15nM | O43175,O43175,O43175 | D-3-phosphoglycerate dehydrogenase,D-3-phosphoglycerate dehydrogenase,D-3-phosphoglycerate dehydrogenase | Cn1c(C(=O)NC2(c3ccc([C@H](C(=O)[O-])c4cccnc4)cc3)COC2)cc2c(Cl)c(Cl)ccc21 | 509.369 | 3.4174 | 96.28 | 6 | 35 | 1 | 6 | 0.429975 |
6plg | 2.93 | 2,019 | ONS | F | 401 | ic50 | = | 15 | nM | -7.823909 | BindingDB | IC50=15nM | O43175 | D-3-phosphoglycerate dehydrogenase | Cn1c(C(=O)NC2(c3ccc([C@H](C(=O)[O-])c4cccnc4)cc3)COC2)cc2c(Cl)c(Cl)ccc21 | 509.369 | 3.4174 | 96.28 | 6 | 35 | 1 | 6 | 0.429975 |
6plg | 2.93 | 2,019 | ONS | G | 401 | ic50 | = | 15 | nM | -7.823909 | BindingDB | IC50=15nM | O43175,O43175,O43175 | D-3-phosphoglycerate dehydrogenase,D-3-phosphoglycerate dehydrogenase,D-3-phosphoglycerate dehydrogenase | Cn1c(C(=O)NC2(c3ccc([C@H](C(=O)[O-])c4cccnc4)cc3)COC2)cc2c(Cl)c(Cl)ccc21 | 509.369 | 3.4174 | 96.28 | 6 | 35 | 1 | 6 | 0.429975 |
6plg | 2.93 | 2,019 | ONS | H | 401 | ic50 | = | 15 | nM | -7.823909 | BindingDB | IC50=15nM | O43175 | D-3-phosphoglycerate dehydrogenase | Cn1c(C(=O)NC2(c3ccc([C@H](C(=O)[O-])c4cccnc4)cc3)COC2)cc2c(Cl)c(Cl)ccc21 | 509.369 | 3.4174 | 96.28 | 6 | 35 | 1 | 6 | 0.429975 |
6pli | 1.93 | 2,020 | ONY | A | 201 | kd | = | 230 | uM | -3.638272 | MOAD | Kd=230.0uM | P0AEG4,P0AEG4 | Thiol:disulfide interchange protein DsbA,Thiol:disulfide interchange protein DsbA | Cc1nc(CCN(C)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2)no1 | 390.443 | 3.59402 | 92.25 | 7 | 29 | 0 | 6 | 0.612034 |
6pm9 | 2.86 | 2,019 | OQ1 | A | 501 | ki | = | 5.7 | nM | -8.244125 | BindingDB | Ki=5.70nM,EC50=53nM,IC50=7.9nM | O60502,O60502,O60502 | O-GlcNAcase TIM-barrel domain,O-GlcNAcase stalk domain,O-GlcNAcase stalk domain | CCNC1=[NH+][C@@H]2[C@@H](O)[C@H](O)[C@@H](C(F)F)O[C@@H]2S1 | 269.293 | -2.1403 | 75.69 | 2 | 17 | 4 | 5 | 0.460259 |
6pm9 | 2.86 | 2,019 | OQ1 | B | 501 | ki | = | 5.7 | nM | -8.244125 | BindingDB | Ki=5.70nM,EC50=53nM,IC50=7.9nM | O60502,O60502 | O-GlcNAcase stalk domain,O-GlcNAcase TIM-barrel domain | CCNC1=[NH+][C@@H]2[C@@H](O)[C@H](O)[C@@H](C(F)F)O[C@@H]2S1 | 269.293 | -2.1403 | 75.69 | 2 | 17 | 4 | 5 | 0.460259 |
6pm9 | 2.86 | 2,019 | OQ1 | C | 501 | ki | = | 5.7 | nM | -8.244125 | BindingDB | Ki=5.70nM,EC50=53nM,IC50=7.9nM | O60502,O60502,O60502 | O-GlcNAcase stalk domain,O-GlcNAcase TIM-barrel domain,O-GlcNAcase stalk domain | CCNC1=[NH+][C@@H]2[C@@H](O)[C@H](O)[C@@H](C(F)F)O[C@@H]2S1 | 269.293 | -2.1403 | 75.69 | 2 | 17 | 4 | 5 | 0.460259 |
6pm9 | 2.86 | 2,019 | OQ1 | D | 501 | ki | = | 5.7 | nM | -8.244125 | BindingDB | Ki=5.70nM,EC50=53nM,IC50=7.9nM | O60502,O60502,O60502 | O-GlcNAcase stalk domain,O-GlcNAcase stalk domain,O-GlcNAcase TIM-barrel domain | CCNC1=[NH+][C@@H]2[C@@H](O)[C@H](O)[C@@H](C(F)F)O[C@@H]2S1 | 269.293 | -2.1403 | 75.69 | 2 | 17 | 4 | 5 | 0.460259 |
6pml | 2.0 | 2,019 | OR4 | A | 202 | kd | = | 820 | uM | -3.086186 | MOAD | Kd=820.0uM | P0AEG4,P0AEG4 | Thiol:disulfide interchange protein DsbA,Thiol:disulfide interchange protein DsbA | O=C([O-])Cc1coc2cc(OCc3ccccc3)ccc12 | 281.287 | 2.3042 | 62.5 | 5 | 21 | 0 | 4 | 0.719607 |
6pmv | 1.8 | 2,020 | M16 | A | 803 | ki | = | 0.105 | uM | -6.978811 | MOAD | Ki=0.105uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(CC[NH3+])cc3)ccc12 | 278.379 | 2.57682 | 66.55 | 3 | 21 | 2 | 2 | 0.772972 |
6pmv | 1.8 | 2,020 | M16 | B | 803 | ki | = | 0.105 | uM | -6.978811 | MOAD | Ki=0.105uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(CC[NH3+])cc3)ccc12 | 278.379 | 2.57682 | 66.55 | 3 | 21 | 2 | 2 | 0.772972 |
6pmw | 1.748 | 2,020 | OSY | A | 803 | ki | = | 0.045 | uM | -7.346787 | MOAD | Ki=0.045uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(C[NH3+])cc3)ccc12 | 264.352 | 2.53432 | 66.55 | 2 | 20 | 2 | 2 | 0.746606 |
6pmw | 1.748 | 2,020 | OSY | B | 803 | ki | = | 0.045 | uM | -7.346787 | MOAD | Ki=0.045uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3ccc(C[NH3+])cc3)ccc12 | 264.352 | 2.53432 | 66.55 | 2 | 20 | 2 | 2 | 0.746606 |
6pmx | 2.05 | 2,020 | OUG | A | 803 | ki | = | 0 | null | null | MOAD | Ki=1.14e-07nan | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3cccc(C[NH3+])c3)ccc12 | 264.352 | 2.53432 | 66.55 | 2 | 20 | 2 | 2 | 0.746606 |
6pmx | 2.05 | 2,020 | OUG | B | 803 | ki | = | 0 | null | null | MOAD | Ki=1.14e-07nan | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3cccc(C[NH3+])c3)ccc12 | 264.352 | 2.53432 | 66.55 | 2 | 20 | 2 | 2 | 0.746606 |
6pmy | 1.95 | 2,020 | OT4 | A | 803 | ki | = | 0.107 | uM | -6.970616 | MOAD | Ki=0.107uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3cccc(CC[NH3+])c3)ccc12 | 278.379 | 2.57682 | 66.55 | 3 | 21 | 2 | 2 | 0.772972 |
6pmy | 1.95 | 2,020 | OT4 | B | 803 | ki | = | 0.107 | uM | -6.970616 | MOAD | Ki=0.107uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3cccc(CC[NH3+])c3)ccc12 | 278.379 | 2.57682 | 66.55 | 3 | 21 | 2 | 2 | 0.772972 |
6pmz | 2.1 | 2,020 | OUA | A | 803 | ki | = | 0.285 | uM | -6.545155 | MOAD | Ki=0.285uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3cncc(C[NH3+])c3)ccc12 | 265.34 | 1.92932 | 79.44 | 2 | 20 | 2 | 3 | 0.742688 |
6pmz | 2.1 | 2,020 | OUA | B | 803 | ki | = | 0.285 | uM | -6.545155 | MOAD | Ki=0.285uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc2cc(-c3cncc(C[NH3+])c3)ccc12 | 265.34 | 1.92932 | 79.44 | 2 | 20 | 2 | 3 | 0.742688 |
6pn0 | 2.229 | 2,020 | OSJ | A | 803 | ki | = | 0.058 | uM | -7.236572 | MOAD | Ki=0.058uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | CCOc1ccc(-c2ccc3c(C)cc(N)nc3c2)cc1C[NH3+] | 308.405 | 2.93302 | 75.78 | 4 | 23 | 2 | 3 | 0.777796 |
6pn0 | 2.229 | 2,020 | OSJ | B | 803 | ki | = | 0.058 | uM | -7.236572 | MOAD | Ki=0.058uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | CCOc1ccc(-c2ccc3c(C)cc(N)nc3c2)cc1C[NH3+] | 308.405 | 2.93302 | 75.78 | 4 | 23 | 2 | 3 | 0.777796 |
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