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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6szl | 1.45 | 2,020 | M3E | B | 604 | ic50 | > | 1,000 | uM | -3 | MOAD | ic50>1000.0uM | Q96MU7,Q96MU7 | YTH domain-containing protein 1,YTH domain-containing protein 1 | O=c1cc(-c2ccccc2)[nH]c(=O)[nH]1 | 188.186 | 0.7302 | 65.72 | 1 | 14 | 2 | 2 | 0.692404 |
6szn | 1.47 | 2,020 | YZM | B | 604 | ic50 | > | 1,000 | uM | -3 | MOAD | ic50>1000.0uM | Q96MU7,Q96MU7 | YTH domain-containing protein 1,YTH domain-containing protein 1 | NC(=O)NC(=O)c1ccccc1 | 164.164 | 0.4951 | 72.19 | 1 | 12 | 2 | 2 | 0.63375 |
6szp | 1.76 | 2,019 | M3B | A | 300 | ki | = | 18 | uM | -4.744727 | MOAD | Ki=18.0uM | O94760 | N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 | COCCN[C@@H]([NH3+])NCCCC[NH3+] | 192.307 | -2.6404 | 88.57 | 9 | 13 | 4 | 3 | 0.237767 |
6szr | 1.64 | 2,020 | M3Z | B | 601 | ic50 | > | 1,000 | uM | -3 | MOAD | ic50>1000.0uM | Q96MU7 | YTH domain-containing protein 1 | C[N@H+](CC1=NC(=O)NC(=O)C1)Cc1ccccc1 | 246.29 | -0.2178 | 62.97 | 4 | 18 | 2 | 2 | 0.771396 |
6szt | 1.5 | 2,020 | M4Q | A | 601 | ic50 | = | 1,926 | uM | -2.715344 | MOAD | ic50=1926.0uM | Q96MU7 | YTHDC1 | C[N@H+](CC1=NC(=O)NC(=O)C1)Cc1ccsc1 | 252.319 | -0.1563 | 62.97 | 4 | 17 | 2 | 3 | 0.782165 |
6szt | 1.5 | 2,020 | M4Q | B | 601 | ic50 | = | 1,926 | uM | -2.715344 | MOAD | ic50=1926.0uM | Q96MU7 | YTHDC1 | C[N@H+](CC1=NC(=O)NC(=O)C1)Cc1ccsc1 | 252.319 | -0.1563 | 62.97 | 4 | 17 | 2 | 3 | 0.782165 |
6szx | 1.17 | 2,020 | M4K | A | 601 | kd | = | 58 | uM | -4.236572 | MOAD | Kd=58.0uM | Q96MU7 | YTHDC1 | O=C1CC(C[N@H+](Cc2ccccc2)C2CC2)=NC(=O)N1 | 272.328 | 0.3148 | 62.97 | 5 | 20 | 2 | 2 | 0.81036 |
6szx | 1.17 | 2,020 | M4K | B | 601 | kd | = | 58 | uM | -4.236572 | MOAD | Kd=58.0uM | Q96MU7 | YTHDC1 | O=C1CC(C[N@H+](Cc2ccccc2)C2CC2)=NC(=O)N1 | 272.328 | 0.3148 | 62.97 | 5 | 20 | 2 | 2 | 0.81036 |
6szy | 1.79 | 2,020 | M5N | B | 601 | ic50 | > | 1,000 | uM | -3 | MOAD | ic50>1000.0uM | Q96MU7,Q96MU7 | YTHDC1,YTHDC1 | CC(C)C1=NC(=O)N=C2CCCC[C@H]21 | 192.262 | 2.8482 | 41.79 | 1 | 14 | 0 | 1 | 0.629454 |
6t01 | 1.5 | 2,020 | M4B | A | 601 | ic50 | = | 2,057 | uM | -2.686766 | MOAD | ic50=2057.0uM | Q96MU7 | YTH domain-containing protein 1 | Cc1[nH]c(=O)nc(-c2ccccc2)c1[N+](=O)[O-] | 231.211 | 1.65352 | 88.89 | 2 | 17 | 1 | 4 | 0.628219 |
6t01 | 1.5 | 2,020 | M4B | B | 601 | ic50 | = | 2,057 | uM | -2.686766 | MOAD | ic50=2057.0uM | Q96MU7,Q96MU7 | YTH domain-containing protein 1,YTH domain-containing protein 1 | Cc1[nH]c(=O)nc(-c2ccccc2)c1[N+](=O)[O-] | 231.211 | 1.65352 | 88.89 | 2 | 17 | 1 | 4 | 0.628219 |
6t02 | 1.1 | 2,020 | M5E | A | 601 | ic50 | > | 1,000 | uM | -3 | MOAD | ic50>1000.0uM | Q96MU7 | YTHDC1 | O[C@@H](c1ccccc1)[C@H]1CCC[NH2+]1 | 178.255 | 0.4458 | 36.84 | 2 | 13 | 2 | 1 | 0.677405 |
6t02 | 1.1 | 2,020 | M5E | B | 601 | ic50 | > | 1,000 | uM | -3 | MOAD | ic50>1000.0uM | Q96MU7 | YTHDC1 | O[C@@H](c1ccccc1)[C@@H]1CCC[NH2+]1 | 178.255 | 0.4458 | 36.84 | 2 | 13 | 2 | 1 | 0.677405 |
6t03 | 1.5 | 2,020 | MZY | A | 604 | ic50 | > | 1,000 | uM | -3 | MOAD | ic50>1000.0uM | Q96MU7 | YTHDC1 | S=c1[nH]cc[nH]1 | 100.146 | 1.07229 | 31.58 | 0 | 6 | 2 | 1 | 0.469416 |
6t03 | 1.5 | 2,020 | MZY | B | 604 | ic50 | > | 1,000 | uM | -3 | MOAD | ic50>1000.0uM | Q96MU7 | YTHDC1 | S=c1[nH]cc[nH]1 | 100.146 | 1.07229 | 31.58 | 0 | 6 | 2 | 1 | 0.469416 |
6t04 | 1.5 | 2,020 | M3H | B | 601 | ic50 | > | 1,000 | uM | -3 | MOAD | ic50>1000.0uM | Q96MU7 | YTH domain-containing protein 1 | c1ccc(C2=[NH+]CCN2)cc1 | 147.201 | -0.883 | 26 | 1 | 11 | 2 | 1 | 0.529691 |
6t05 | 1.5 | 2,020 | M6H | B | 606 | ic50 | > | 1,000 | uM | -3 | MOAD | ic50>1000.0uM | Q96MU7,Q96MU7 | YTHDC1,YTHDC1 | c1ccc(CC2[NH2+]CC[NH2+]2)cc1 | 164.252 | -1.3044 | 33.22 | 2 | 12 | 2 | 0 | 0.544399 |
6t06 | 2.4 | 2,020 | M5H | B | 601 | ic50 | = | 2,010 | uM | -2.696804 | MOAD | ic50=2010.0uM | Q96MU7,Q96MU7 | YTHDC1,YTHDC1 | c1ccc2c(C3[NH2+]CC[NH2+]3)[nH]nc2c1 | 190.25 | -1.2981 | 61.9 | 1 | 14 | 3 | 1 | 0.514171 |
6t07 | 1.5 | 2,020 | M45 | B | 601 | ic50 | > | 1,000 | uM | -3 | MOAD | ic50>1000.0uM | Q96MU7,Q96MU7 | YTH domain-containing protein 1,YTH domain-containing protein 1 | c1n[nH]c(N[C@H]2CCC[NH2+]2)n1 | 154.197 | -1.1001 | 70.21 | 2 | 11 | 3 | 3 | 0.506147 |
6t08 | 1.41 | 2,020 | M5B | A | 601 | ic50 | > | 1,000 | uM | -3 | MOAD | ic50>1000.0uM | Q96MU7 | YTHDC1 | O=S(=O)(Nc1ncc[nH]1)c1cccs1 | 229.286 | 1.272 | 74.85 | 3 | 14 | 2 | 4 | 0.831914 |
6t08 | 1.41 | 2,020 | M5B | B | 601 | ic50 | > | 1,000 | uM | -3 | MOAD | ic50>1000.0uM | Q96MU7 | YTHDC1 | O=S(=O)(Nc1ncc[nH]1)c1cccs1 | 229.286 | 1.272 | 74.85 | 3 | 14 | 2 | 4 | 0.831914 |
6t0a | 2.02 | 2,020 | M58 | A | 601 | ic50 | = | 2,040 | uM | -2.69037 | MOAD | ic50=2040.0uM | Q96MU7 | YTHDC1 | [NH3+][C@H](S)c1cccnc1 | 141.219 | 0.2519 | 40.53 | 1 | 9 | 2 | 2 | 0.427011 |
6t0a | 2.02 | 2,020 | M58 | B | 601 | ic50 | = | 2,040 | uM | -2.69037 | MOAD | ic50=2040.0uM | Q96MU7,Q96MU7 | YTHDC1,YTHDC1 | [NH3+][C@@H](S)c1cccnc1 | 141.219 | 0.2519 | 40.53 | 1 | 9 | 2 | 2 | 0.427011 |
6t0c | 2.03 | 2,020 | M4E | A | 601 | kd | = | 22 | uM | -4.657577 | MOAD | Kd=22.0uM | Q96MU7 | YTHDC1 | CNC(=O)c1n[nH]c2ccccc12 | 175.191 | 0.9225 | 57.78 | 1 | 13 | 2 | 2 | 0.676752 |
6t0c | 2.03 | 2,020 | M4E | B | 601 | kd | = | 22 | uM | -4.657577 | MOAD | Kd=22.0uM | Q96MU7 | YTHDC1 | CNC(=O)c1n[nH]c2ccccc12 | 175.191 | 0.9225 | 57.78 | 1 | 13 | 2 | 2 | 0.676752 |
6t0d | 1.43 | 2,020 | M4N | A | 601 | ic50 | = | 391 | uM | -3.407823 | MOAD | ic50=391.0uM | Q96MU7 | YTHDC1 | CNC(=O)c1cc(-c2ccccc2)n[nH]1 | 201.229 | 1.4363 | 57.78 | 2 | 15 | 2 | 2 | 0.771909 |
6t0d | 1.43 | 2,020 | M4N | B | 601 | ic50 | = | 391 | uM | -3.407823 | MOAD | ic50=391.0uM | Q96MU7 | YTHDC1 | CNC(=O)c1cc(-c2ccccc2)n[nH]1 | 201.229 | 1.4363 | 57.78 | 2 | 15 | 2 | 2 | 0.771909 |
6t0j | 1.25 | 2,020 | RWZ | A | 502 | kd | = | 3.4 | uM | -5.468521 | MOAD | Kd=3.4uM | P9WPP3 | Methyl-branched lipid omega-hydroxylase | CC(C)=CCCC(C)=CC[NH2+]CC[NH2+][C@H]1[C@H]2C[C@@H]3C[C@H](C2)C[C@H]1C3 | 332.576 | 2.6306 | 33.22 | 9 | 24 | 2 | 0 | 0.480689 |
6t0m | 1.51 | 2,020 | GOZ | A | 305 | ki | = | 39 | uM | -4.408935 | MOAD | Ki=39.0uM | P00760 | Cationic trypsin | Nc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([NH3+])Cc2ccccc2)cc(N)n1 | 383.476 | -0.2936 | 141.98 | 6 | 28 | 4 | 5 | 0.541974 |
6t0p | 1.19 | 2,020 | M6Q | A | 304 | ki | = | 62 | uM | -4.207608 | MOAD | Ki=62.0uM | P00760 | Cationic Trypsin | Nc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([NH3+])Cc2ccccc2)ccn1 | 368.461 | 0.1242 | 115.96 | 6 | 27 | 3 | 4 | 0.671604 |
6t0x | 1.36 | 2,020 | M6W | A | 601 | ic50 | > | 1,000 | uM | -3 | MOAD | ic50>1000.0uM | Q96MU7 | YTHDC1 | CNC(=O)[C@H]1CC[NH2+]C1 | 129.183 | -1.6843 | 45.71 | 1 | 9 | 2 | 1 | 0.436047 |
6t0x | 1.36 | 2,020 | M6W | B | 601 | ic50 | > | 1,000 | uM | -3 | MOAD | ic50>1000.0uM | Q96MU7 | YTHDC1 | CNC(=O)[C@H]1CC[NH2+]C1 | 129.183 | -1.6843 | 45.71 | 1 | 9 | 2 | 1 | 0.436047 |
6t0z | 1.43 | 2,020 | M75 | A | 601 | ic50 | > | 1,000 | uM | -3 | MOAD | ic50>1000.0uM | Q96MU7 | YTHDC1 | O=S(=O)(NC1CC1)c1c[nH]cn1 | 187.224 | -0.1496 | 74.85 | 3 | 12 | 2 | 3 | 0.690672 |
6t0z | 1.43 | 2,020 | M75 | B | 601 | ic50 | > | 1,000 | uM | -3 | MOAD | ic50>1000.0uM | Q96MU7,Q96MU7 | YTHDC1,YTHDC1 | O=S(=O)(NC1CC1)c1c[nH]cn1 | 187.224 | -0.1496 | 74.85 | 3 | 12 | 2 | 3 | 0.690672 |
6t10 | 1.48 | 2,020 | M6Z | A | 601 | ic50 | = | 348 | uM | -3.458421 | MOAD | ic50=348.0uM | Q96MU7 | YTHDC1 | CNC(=O)c1n[nH]c2ccc(I)cc12 | 301.087 | 1.5271 | 57.78 | 1 | 14 | 2 | 2 | 0.78483 |
6t10 | 1.48 | 2,020 | M6Z | B | 601 | ic50 | = | 348 | uM | -3.458421 | MOAD | ic50=348.0uM | Q96MU7 | YTHDC1 | CNC(=O)c1n[nH]c2ccc(I)cc12 | 301.087 | 1.5271 | 57.78 | 1 | 14 | 2 | 2 | 0.78483 |
6t11 | 1.49 | 2,020 | O2A | B | 601 | ic50 | = | 402 | uM | -3.395774 | MOAD | ic50=402.0uM | Q96MU7,Q96MU7 | YTHDC1,YTHDC1 | CNC(=O)c1cccc2cc[nH]c12 | 174.203 | 1.5275 | 44.89 | 1 | 13 | 2 | 1 | 0.676142 |
6t12 | 1.46 | 2,020 | M78 | A | 601 | ic50 | = | 825 | uM | -3.083546 | MOAD | ic50=825.0uM | Q96MU7 | YTHDC1 | CNC(=O)c1ccc2[nH]c(C)c(C)c2c1 | 202.257 | 2.14434 | 44.89 | 1 | 15 | 2 | 1 | 0.730786 |
6t12 | 1.46 | 2,020 | M78 | B | 601 | ic50 | = | 825 | uM | -3.083546 | MOAD | ic50=825.0uM | Q96MU7 | YTHDC1 | CNC(=O)c1ccc2[nH]c(C)c(C)c2c1 | 202.257 | 2.14434 | 44.89 | 1 | 15 | 2 | 1 | 0.730786 |
6t1s | 1.65 | 2,021 | EDK | A | 601 | ki | = | 0.0497 | nM | -10.303644 | BindingDB | EC50=130nM,Ki=0.049700nM | P37231 | Peroxisome proliferator-activated receptor gamma | CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1)c1ccccn1 | 494.571 | 3.6009 | 94.59 | 12 | 37 | 1 | 7 | 0.300822 |
6t1v | 2.21 | 2,021 | EDK | A | 4000 | ki | = | 0.0497 | nM | -10.303644 | BindingDB | EC50=130nM,Ki=0.049700nM | P37231 | Peroxisome proliferator-activated receptor gamma | CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1)c1ccccn1 | 494.571 | 3.6009 | 94.59 | 12 | 37 | 1 | 7 | 0.300822 |
6t2w | 1.7 | 2,020 | M9T | A | 1001 | ic50 | = | 0 | M | -8 | MOAD | ic50=1e-08M | P07333 | Macrophage colony-stimulating factor 1 receptor | COc1ccc(Nc2ncc3c(n2)n([C@H]2CC[C@H](O)CC2)c(=O)n3C)c(C)c1 | 383.452 | 2.66662 | 94.2 | 4 | 28 | 2 | 8 | 0.719344 |
6t3q | 1.33 | 2,020 | M6Q | H | 306 | ki | = | 379 | nM | -6.421361 | MOAD | Ki=379.0nM | P00734,P00734 | Prothrombin,Prothrombin | Nc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([NH3+])Cc2ccccc2)ccn1 | 368.461 | 0.1242 | 115.96 | 6 | 27 | 3 | 4 | 0.671604 |
6t49 | 1.56 | 2,020 | MH5 | A | 201 | ki | = | 0.37 | mM | -3.431798 | MOAD | Ki=0.37mM | Q04544 | Genome polyprotein | Cc1ccc(CNc2cccc(C(=O)[O-])c2)s1 | 246.311 | 2.03212 | 52.16 | 4 | 17 | 1 | 4 | 0.897709 |
6t4a | 1.31 | 2,020 | J5K | H | 302 | ki | = | 140 | nM | -6.853872 | MOAD | Ki=140.0nM | P00734,P00734 | Prothrombin,Prothrombin | Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([NH3+])Cc2ccccc2)cn1 | 368.461 | 0.1242 | 115.96 | 6 | 27 | 3 | 4 | 0.671604 |
6t4g | 1.93 | 2,020 | CLR | A | 601 | ec50 | = | 20 | nM | -7.69897 | BindingDB | EC50=20nM | P51449 | Nuclear receptor ROR-gamma | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 386.664 | 7.3887 | 20.23 | 5 | 28 | 1 | 1 | 0.488312 |
6t4i | 1.84 | 2,020 | 4F1 | A | 602 | ic50 | = | 7.8 | nM | -8.107905 | BindingDB | IC50=7.8nM,EC50=16nM | P51449 | Nuclear receptor ROR-gamma | O=C([O-])c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3ccccc23)cc1 | 443.788 | 4.4275 | 75.02 | 3 | 31 | 0 | 5 | 0.469296 |
6t4k | 1.89 | 2,020 | 4F1 | A | 602 | ic50 | = | 7.8 | nM | -8.107905 | BindingDB | IC50=7.8nM,EC50=16nM | P51449 | Nuclear receptor ROR-gamma | O=C([O-])c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3ccccc23)cc1 | 443.788 | 4.4275 | 75.02 | 3 | 31 | 0 | 5 | 0.469296 |
6t4n | 1.4 | 2,020 | F1A | A | 302 | kd | = | 14 | uM | -4.853872 | MOAD | Kd=14.0uM | P00918 | carbonic anhydrase 2 | Cc1cc(C)c(S(N)(=O)=O)c(C)c1 | 199.275 | 1.25926 | 60.16 | 1 | 13 | 1 | 2 | 0.739791 |
6t4o | 1.133 | 2,020 | MJ2 | A | 304 | kd | = | 18 | uM | -4.744727 | MOAD | Kd=18.0uM | P00918 | carbonic anhydrase 2 | Cc1cc(C)cc(S(N)(=O)=O)c1 | 185.248 | 0.95084 | 60.16 | 1 | 12 | 1 | 2 | 0.707747 |
6t4p | 1.75 | 2,020 | MHK | A | 305 | kd | = | 2.9 | uM | -5.537602 | MOAD | Kd=2.9uM | P00918 | carbonic anhydrase 2 | NS(=O)(=O)c1cccc2ccccc12 | 207.254 | 1.4872 | 60.16 | 1 | 14 | 1 | 2 | 0.769654 |
6t4u | 2.0 | 2,020 | 4F1 | A | 803 | ic50 | = | 7.8 | nM | -8.107905 | BindingDB | IC50=7.8nM,EC50=16nM | P51449 | Nuclear receptor ROR-gamma | O=C([O-])c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3ccccc23)cc1 | 443.788 | 4.4275 | 75.02 | 3 | 31 | 0 | 5 | 0.469296 |
6t4x | 1.48 | 2,020 | HC3 | A | 601 | ec50 | = | 20 | nM | -7.69897 | BindingDB | EC50=20nM | P51449 | Nuclear receptor ROR-gamma | C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 402.663 | 6.5036 | 40.46 | 5 | 29 | 2 | 2 | 0.515009 |
6t4y | 1.95 | 2,020 | 4F1 | A | 602 | ic50 | = | 7.8 | nM | -8.107905 | BindingDB | IC50=7.8nM,EC50=16nM | P51449 | Nuclear receptor ROR-gamma | O=C([O-])c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3ccccc23)cc1 | 443.788 | 4.4275 | 75.02 | 3 | 31 | 0 | 5 | 0.469296 |
6t50 | 1.87 | 2,020 | HC3 | A | 601 | ec50 | = | 20 | nM | -7.69897 | BindingDB | EC50=20nM | P51449 | Nuclear receptor ROR-gamma | C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 402.663 | 6.5036 | 40.46 | 5 | 29 | 2 | 2 | 0.515009 |
6t5j | 1.6 | 2,020 | MKB | A | 201 | ic50 | = | 25 | nM | -7.60206 | MOAD | ic50=25.0nM | Q9NV35,Q9NV35 | Probable 8-oxo-dGTP diphosphatase NUDT15,Probable 8-oxo-dGTP diphosphatase NUDT15 | O=C(c1ccc2[nH]ccc2c1)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1 | 426.454 | 1.7491 | 119.48 | 3 | 30 | 2 | 5 | 0.517239 |
6t5j | 1.6 | 2,020 | MKB | B | 201 | ic50 | = | 25 | nM | -7.60206 | MOAD | ic50=25.0nM | Q9NV35,Q9NV35 | Probable 8-oxo-dGTP diphosphatase NUDT15,Probable 8-oxo-dGTP diphosphatase NUDT15 | O=C(c1ccc2[nH]ccc2c1)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1 | 426.454 | 1.7491 | 119.48 | 3 | 30 | 2 | 5 | 0.517239 |
6t5p | 1.5 | 2,020 | VD8 | A | 302 | kd | = | 5.9 | uM | -5.229148 | MOAD | Kd=5.9uM | O43570 | Carbonic anhydrase 12 | CC(C)(C)c1cc(C(C)(C)C)cc(S(N)(=O)=O)c1 | 269.41 | 2.929 | 60.16 | 1 | 18 | 1 | 2 | 0.851774 |
6t5p | 1.5 | 2,020 | VD8 | B | 302 | kd | = | 5.9 | uM | -5.229148 | MOAD | Kd=5.9uM | O43570 | Carbonic anhydrase 12 | CC(C)(C)c1cc(C(C)(C)C)cc(S(N)(=O)=O)c1 | 269.41 | 2.929 | 60.16 | 1 | 18 | 1 | 2 | 0.851774 |
6t5p | 1.5 | 2,020 | VD8 | C | 302 | kd | = | 5.9 | uM | -5.229148 | MOAD | Kd=5.9uM | O43570 | Carbonic anhydrase 12 | CC(C)(C)c1cc(C(C)(C)C)cc(S(N)(=O)=O)c1 | 269.41 | 2.929 | 60.16 | 1 | 18 | 1 | 2 | 0.851774 |
6t5p | 1.5 | 2,020 | VD8 | D | 302 | kd | = | 5.9 | uM | -5.229148 | MOAD | Kd=5.9uM | O43570 | Carbonic anhydrase 12 | CC(C)(C)c1cc(C(C)(C)C)cc(S(N)(=O)=O)c1 | 269.41 | 2.929 | 60.16 | 1 | 18 | 1 | 2 | 0.851774 |
6t5q | 1.8 | 2,020 | MKQ | A | 302 | kd | = | 0.83 | uM | -6.080922 | MOAD | Kd=0.83uM | O43570 | Carbonic anhydrase 12 | NS(=O)(=O)c1cc(-c2ccccc2)cc(-c2ccccc2)c1 | 309.39 | 3.668 | 60.16 | 3 | 22 | 1 | 2 | 0.802193 |
6t5q | 1.8 | 2,020 | MKQ | B | 302 | kd | = | 0.83 | uM | -6.080922 | MOAD | Kd=0.83uM | O43570 | Carbonic anhydrase 12 | NS(=O)(=O)c1cc(-c2ccccc2)cc(-c2ccccc2)c1 | 309.39 | 3.668 | 60.16 | 3 | 22 | 1 | 2 | 0.802193 |
6t5q | 1.8 | 2,020 | MKQ | C | 302 | kd | = | 0.83 | uM | -6.080922 | MOAD | Kd=0.83uM | O43570,O43570 | Carbonic anhydrase 12,Carbonic anhydrase 12 | NS(=O)(=O)c1cc(-c2ccccc2)cc(-c2ccccc2)c1 | 309.39 | 3.668 | 60.16 | 3 | 22 | 1 | 2 | 0.802193 |
6t5w | 1.13 | 2,020 | J5K | A | 304 | ki | = | 47 | uM | -4.327902 | MOAD | Ki=47.0uM | P00760 | Cationic Trypsin | Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([NH3+])Cc2ccccc2)cn1 | 368.461 | 0.1242 | 115.96 | 6 | 27 | 3 | 4 | 0.671604 |
6t6w | 1.8 | 2,020 | JL7 | A | 201 | ki | = | 0.34 | mM | -3.468521 | MOAD | Ki=0.34mM | Q04544 | Genome polyprotein | O=C([O-])c1csc(-c2ccc(C(F)(F)F)cc2)n1 | 272.227 | 2.1924 | 53.02 | 2 | 18 | 0 | 4 | 0.841684 |
6t6y | 1.4 | 2,020 | MQH | A | 301 | kd | = | 232 | nM | -6.634512 | MOAD | Kd=232.0nM | K4MHV9 | BotH | COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](/[NH+]=C1/NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c1ccccc1)c1nccs1 | 824.082 | 1.5577 | 201.9 | 11 | 58 | 6 | 9 | 0.1821 |
6t6z | 1.7 | 2,020 | MRB | A | 301 | kd | = | 3.2 | uM | -5.49485 | MOAD | Kd=3.2uM | K4MHV9 | BotH | COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](/[NH+]=C1/NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@@H](CCSC)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c1ccccc1)c1nccs1 | 856.149 | 1.6548 | 201.9 | 13 | 59 | 6 | 10 | 0.161125 |
6t70 | 1.58 | 2,020 | MQZ | A | 306 | kd | = | 459 | nM | -6.338187 | MOAD | Kd=459.0nM | K4MHV9 | BotH | COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](/[NH+]=C1/NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@@H](CC[S@@](C)=O)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c1ccccc1)c1nccs1 | 872.148 | 0.6703 | 218.97 | 13 | 60 | 6 | 10 | 0.154735 |
6t7p | 1.416 | 2,020 | MU8 | A | 314 | ki | = | 0.97 | uM | -6.013228 | MOAD | Ki=0.97uM | P03952 | Plasma kallikrein | [NH3+][C@@H]1COc2cc(C(=O)N3C[C@@H](c4ccccc4)C[C@H]3C(=O)Nc3cccc(Cl)c3)ccc21 | 462.957 | 3.6524 | 86.28 | 4 | 33 | 2 | 3 | 0.620092 |
6t81 | 0.98 | 2,020 | MUE | A | 302 | kd | = | 0.77 | uM | -6.113509 | MOAD | Kd=0.77uM | P00918 | carbonic anhydrase 2 | NS(=O)(=O)c1ccc2ccccc2c1 | 207.254 | 1.4872 | 60.16 | 1 | 14 | 1 | 2 | 0.769654 |
6t8p | 2.02 | 2,020 | MVT | A | 501 | ic50 | = | 880 | nM | -6.055517 | MOAD | ic50=880.0nM | Q8N5Z0,Q8N5Z0 | Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial,Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial | CC(C)[C@@H](Cc1nnc(NS(=O)(=O)c2cc(F)cc(F)c2)s1)c1cccc(F)c1 | 441.5 | 4.7385 | 71.95 | 7 | 29 | 1 | 5 | 0.574995 |
6t8p | 2.02 | 2,020 | MVT | A | 503 | ic50 | = | 880 | nM | -6.055517 | MOAD | ic50=880.0nM | Q8N5Z0 | Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial | CC(C)[C@@H](Cc1nnc(NS(=O)(=O)c2cc(F)cc(F)c2)s1)c1cccc(F)c1 | 441.5 | 4.7385 | 71.95 | 7 | 29 | 1 | 5 | 0.574995 |
6t8p | 2.02 | 2,020 | MVT | A | 502 | ic50 | = | 880 | nM | -6.055517 | MOAD | ic50=880.0nM | Q8N5Z0,Q8N5Z0 | Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial,Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial | CC(C)[C@@H](Cc1nnc(NS(=O)(=O)c2cc(F)cc(F)c2)s1)c1cccc(F)c1 | 441.5 | 4.7385 | 71.95 | 7 | 29 | 1 | 5 | 0.574995 |
6t8p | 2.02 | 2,020 | MVT | B | 501 | ic50 | = | 880 | nM | -6.055517 | MOAD | ic50=880.0nM | Q8N5Z0,Q8N5Z0 | Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial,Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial | CC(C)[C@@H](Cc1nnc(NS(=O)(=O)c2cc(F)cc(F)c2)s1)c1cccc(F)c1 | 441.5 | 4.7385 | 71.95 | 7 | 29 | 1 | 5 | 0.574995 |
6t8x | 2.81 | 2,021 | B97 | A | 401 | ki | = | 5 | nM | -8.30103 | BindingDB | IC50=201nM,Ki=5.0nM | P49137 | MAP kinase-activated protein kinase 2 | Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)cn1 | 374.469 | 4.36372 | 66.91 | 1 | 27 | 2 | 5 | 0.519336 |
6t8x | 2.81 | 2,021 | B97 | B | 401 | ki | = | 5 | nM | -8.30103 | BindingDB | IC50=201nM,Ki=5.0nM | P49137 | MAP kinase-activated protein kinase 2 | Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)cn1 | 374.469 | 4.36372 | 66.91 | 1 | 27 | 2 | 5 | 0.519336 |
6t8x | 2.81 | 2,021 | B97 | C | 401 | ki | = | 5 | nM | -8.30103 | BindingDB | IC50=201nM,Ki=5.0nM | P49137 | MAP kinase-activated protein kinase 2 | Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)cn1 | 374.469 | 4.36372 | 66.91 | 1 | 27 | 2 | 5 | 0.519336 |
6t8x | 2.81 | 2,021 | B97 | D | 401 | ki | = | 5 | nM | -8.30103 | BindingDB | IC50=201nM,Ki=5.0nM | P49137 | MAP kinase-activated protein kinase 2 | Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)cn1 | 374.469 | 4.36372 | 66.91 | 1 | 27 | 2 | 5 | 0.519336 |
6t8x | 2.81 | 2,021 | B97 | E | 401 | ki | = | 5 | nM | -8.30103 | BindingDB | IC50=201nM,Ki=5.0nM | P49137 | MAP kinase-activated protein kinase 2 | Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)cn1 | 374.469 | 4.36372 | 66.91 | 1 | 27 | 2 | 5 | 0.519336 |
6t8x | 2.81 | 2,021 | B97 | F | 401 | ki | = | 5 | nM | -8.30103 | BindingDB | IC50=201nM,Ki=5.0nM | P49137 | MAP kinase-activated protein kinase 2 | Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)cn1 | 374.469 | 4.36372 | 66.91 | 1 | 27 | 2 | 5 | 0.519336 |
6tbx | 1.3 | 2,020 | N0Z | A | 302 | ki | = | 83 | uM | -4.080922 | MOAD | Ki=83.0uM | O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase | Nc1nc(N)c2c(n1)[nH]c1ccc(O)cc12 | 215.216 | 0.9811 | 113.84 | 0 | 16 | 4 | 5 | 0.446034 |
6tbx | 1.3 | 2,020 | N0Z | B | 302 | ki | = | 83 | uM | -4.080922 | MOAD | Ki=83.0uM | O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase | Nc1nc(N)c2c(n1)[nH]c1ccc(O)cc12 | 215.216 | 0.9811 | 113.84 | 0 | 16 | 4 | 5 | 0.446034 |
6tbx | 1.3 | 2,020 | N0Z | C | 303 | ki | = | 83 | uM | -4.080922 | MOAD | Ki=83.0uM | O76290,O76290 | Pteridine reductase,Pteridine reductase | Nc1nc(N)c2c(n1)[nH]c1ccc(O)cc12 | 215.216 | 0.9811 | 113.84 | 0 | 16 | 4 | 5 | 0.446034 |
6tbx | 1.3 | 2,020 | N0Z | D | 302 | ki | = | 83 | uM | -4.080922 | MOAD | Ki=83.0uM | O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase | Nc1nc(N)c2c(n1)[nH]c1ccc(O)cc12 | 215.216 | 0.9811 | 113.84 | 0 | 16 | 4 | 5 | 0.446034 |
6tca | 3.7 | 2,020 | 39G | B | 401 | kd | = | 15,400 | nM | -4.812479 | BindingDB | IC50=>10000nM,Ki=14nM,Kd=15400nM | P49137,Q16539 | MAP kinase-activated protein kinase 2,Mitogen-activated protein kinase 14 | CCCc1c(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cnn1-c1ccccc1 | 426.542 | 3.63582 | 84.3 | 7 | 30 | 1 | 5 | 0.625172 |
6tca | 3.7 | 2,020 | 39G | D | 401 | kd | = | 15,400 | nM | -4.812479 | BindingDB | IC50=>10000nM,Ki=14nM,Kd=15400nM | P49137,Q16539 | MAP kinase-activated protein kinase 2,Mitogen-activated protein kinase 14 | CCCc1c(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cnn1-c1ccccc1 | 426.542 | 3.63582 | 84.3 | 7 | 30 | 1 | 5 | 0.625172 |
6tca | 3.7 | 2,020 | 39G | F | 401 | kd | = | 15,400 | nM | -4.812479 | BindingDB | IC50=>10000nM,Ki=14nM,Kd=15400nM | P49137,Q16539 | MAP kinase-activated protein kinase 2,Mitogen-activated protein kinase 14 | CCCc1c(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cnn1-c1ccccc1 | 426.542 | 3.63582 | 84.3 | 7 | 30 | 1 | 5 | 0.625172 |
6tca | 3.7 | 2,020 | 39G | H | 401 | kd | = | 15,400 | nM | -4.812479 | BindingDB | IC50=>10000nM,Ki=14nM,Kd=15400nM | Q16539,P49137 | Mitogen-activated protein kinase 14,MAP kinase-activated protein kinase 2 | CCCc1c(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cnn1-c1ccccc1 | 426.542 | 3.63582 | 84.3 | 7 | 30 | 1 | 5 | 0.625172 |
6tcu | 2.14 | 2,020 | N1Q | A | 401 | ic50 | = | 0.018 | uM | -7.744727 | MOAD | ic50=0.018uM | P49841 | Glycogen synthase kinase-3 beta | COCC[N@H+]1CC[C@H](CNC(=O)c2n[nH]c3ccc(-c4cccc(F)c4F)cc23)CC1 | 429.491 | 2.1792 | 71.45 | 7 | 31 | 3 | 3 | 0.539257 |
6td2 | 2.8 | 2,020 | N2K | A | 603 | kd | = | 9,200 | nM | -5.036212 | BindingDB | Kd=9200nM,IC50=12000nM | P21836 | Acetylcholinesterase | CC[NH+](CC)CCNS(=O)(=O)Cc1ccc(C(F)(F)F)cc1 | 339.403 | 1.0495 | 50.61 | 8 | 22 | 2 | 2 | 0.743833 |
6td2 | 2.8 | 2,020 | N2K | B | 601 | kd | = | 9,200 | nM | -5.036212 | BindingDB | Kd=9200nM,IC50=12000nM | P21836 | Acetylcholinesterase | CC[NH+](CC)CCNS(=O)(=O)Cc1ccc(C(F)(F)F)cc1 | 339.403 | 1.0495 | 50.61 | 8 | 22 | 2 | 2 | 0.743833 |
6tdc | 2.328 | 2,020 | 4F1 | A | 601 | ic50 | = | 130 | nM | -6.886057 | BindingDB | IC50=130nM | P37231 | Peroxisome proliferator-activated receptor gamma | O=C([O-])c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3ccccc23)cc1 | 443.788 | 4.4275 | 75.02 | 3 | 31 | 0 | 5 | 0.469296 |
6tdf | 2.01 | 2,020 | N3Q | A | 202 | kd | = | 5 | uM | -5.30103 | MOAD | Kd=5.0uM | Q4WCU5 | Glucosamine 6-phosphate N-acetyltransferase | OCCN(CCO)c1cc(Cl)c(-c2nnc[nH]2)c(Cl)c1 | 317.176 | 1.5695 | 85.27 | 6 | 20 | 3 | 5 | 0.752909 |
6tdg | 1.74 | 2,020 | N3W | A | 202 | kd | = | 0.8 | uM | -6.09691 | MOAD | Kd=0.8uM | Q4WCU5 | Glucosamine 6-phosphate N-acetyltransferase | Nc1cccc(-c2nnc[nH]2)c1Cl | 194.625 | 1.7073 | 67.59 | 1 | 13 | 2 | 3 | 0.679492 |
6tdh | 1.58 | 2,020 | N2Z | A | 202 | kd | = | 6 | uM | -5.221849 | MOAD | Kd=6.0uM | Q4WCU5 | Glucosamine 6-phosphate N-acetyltransferase | Clc1ccccc1-c1nnc[nH]1 | 179.61 | 2.1251 | 41.57 | 1 | 12 | 1 | 2 | 0.728836 |
6tdt | 1.53 | 2,020 | LXW | H | 305 | ki | = | 1,213 | nM | -5.916139 | MOAD | Ki=1213.0nM | P00734,P00734 | Prothrombin,Prothrombin | [NH3+][C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccncc1)C(c1ccccc1)c1ccccc1 | 429.544 | 2.1314 | 89.94 | 7 | 32 | 2 | 3 | 0.602939 |
6te1 | 3.11 | 2,020 | N4K | A | 901 | ic50 | = | 0.19 | nM | -9.721246 | BindingDB | IC50=0.190000nM | O60341 | Lysine-specific histone demethylase 1A | Cn1c(-c2nc(C3CCC3)cn2CCOc2ccc(OC3CC[NH2+]CC3)cc2)cc2sccc21 | 477.654 | 4.5544 | 57.82 | 8 | 34 | 1 | 6 | 0.404948 |
6te1 | 3.11 | 2,020 | N4K | A | 902 | ic50 | = | 0.19 | nM | -9.721246 | BindingDB | IC50=0.190000nM | O60341 | Lysine-specific histone demethylase 1A | Cn1c(-c2nc(C3CCC3)cn2CCOc2ccc(OC3CC[NH2+]CC3)cc2)cc2sccc21 | 477.654 | 4.5544 | 57.82 | 8 | 34 | 1 | 6 | 0.404948 |
6te2 | 0.922 | 2,020 | N4N | A | 401 | ki | = | 1,466 | nM | -5.833866 | BindingDB | Ki=1466nM | P19784 | Casein kinase II subunit alpha' | O=C([O-])c1cccc(Nc2nc(-c3ccccn3)cs2)c1 | 296.331 | 2.3122 | 77.94 | 4 | 21 | 1 | 6 | 0.79904 |
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