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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5li3 | 2.4 | 2,016 | 9RB | B | 404 | ic50 | = | 0.053 | uM | -7.275724 | MOAD | ic50=0.053uM | Q9HXM1,Q9HXM1 | Acetoin utilization protein,Acetoin utilization protein | Cc1nn(C)c(C)c1/N=N/c1ccc(/C=C/C(=O)NO)cc1 | 299.334 | 2.97094 | 91.87 | 4 | 22 | 2 | 6 | 0.39326 |
5lia | 1.92 | 2,016 | 6XN | A | 908 | ic50 | = | 0.001 | uM | -9 | MOAD | ic50=0.001uM | Q9R1E6 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 | C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1 | 502.924 | 5.8416 | 69.04 | 8 | 35 | 1 | 5 | 0.328401 |
5lif | 1.31 | 2,016 | 6XO | E | 411 | kd | = | 1.34 | uM | -5.872895 | MOAD | Kd=1.34uM | P00800 | Thermolysin | CC(C)C[C@H](N[P@](=O)([O-])CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)[O-] | 509.54 | 1.6331 | 159.72 | 13 | 35 | 3 | 7 | 0.338377 |
5lik | 2.05 | 2,016 | W8X | X | 402 | ic50 | = | 3,700 | nM | -5.431798 | BindingDB | IC50=3.7e+3nM | O60218 | Aldo-keto reductase family 1 member B10 | O=C([O-])COc1cc(Cl)ccc1C(=O)NCc1ccc(Br)cc1 | 397.632 | 2.1612 | 78.46 | 6 | 23 | 1 | 4 | 0.810082 |
5liu | 1.75 | 2,016 | 388 | X | 402 | ic50 | = | 4,400 | nM | -5.356547 | BindingDB | IC50=4.4e+3nM | O60218 | Aldo-keto reductase family 1 member B10 | O=C([O-])COc1cc(Cl)ccc1C(=O)NCc1ccc(Br)cc1F | 415.622 | 2.3003 | 78.46 | 6 | 24 | 1 | 4 | 0.785179 |
5liw | 1.75 | 2,016 | 1WX | X | 403 | ic50 | = | 3,400 | nM | -5.468521 | BindingDB | IC50=3.4e+3nM | O60218 | Aldo-keto reductase family 1 member B10 | O=C([O-])COc1cc(Cl)ccc1C(=O)NCc1c(F)c(F)c(Br)c(F)c1F | 469.592 | 2.7176 | 78.46 | 6 | 27 | 1 | 4 | 0.400941 |
5liw | 1.75 | 2,016 | 1WX | X | 402 | ic50 | = | 3,400 | nM | -5.468521 | BindingDB | IC50=3.4e+3nM | O60218 | Aldo-keto reductase family 1 member B10 | O=C([O-])COc1cc(Cl)ccc1C(=O)NCc1c(F)c(F)c(Br)c(F)c1F | 469.592 | 2.7176 | 78.46 | 6 | 27 | 1 | 4 | 0.400941 |
5lix | 1.95 | 2,016 | MK4 | X | 402 | ic50 | = | 430 | nM | -6.366532 | BindingDB | IC50=4.3e+2nM | O60218 | Aldo-keto reductase family 1 member B10 | O=C([O-])COc1cc(Cl)ccc1C(=O)NCc1c(Br)cc(Br)cc1Br | 555.424 | 3.6862 | 78.46 | 6 | 25 | 1 | 4 | 0.590353 |
5liy | 2.05 | 2,016 | DQP | X | 402 | ic50 | = | 80 | nM | -7.09691 | BindingDB | IC50=8e+1nM | O60218 | Aldo-keto reductase family 1 member B10 | O=C([O-])COc1cc(Cl)ccc1C(=O)NCc1c(Br)c(Br)c(Br)c(Br)c1Br | 713.216 | 5.2112 | 78.46 | 6 | 27 | 1 | 4 | 0.329854 |
5lj0 | 1.82 | 2,016 | 6XX | A | 1205 | ic50 | = | 0 | M | -8 | MOAD | ic50=1e-08M | Q6PL18 | ATPase family AAA domain-containing protein 2 | CO[C@H]1C[NH2+]C[C@@H](OCC2CCC(F)(F)CC2)[C@@H]1Nc1ncc(-c2cncc(C)c2)c2cc(C)c(=O)[nH]c12 | 528.624 | 3.18514 | 105.74 | 7 | 38 | 3 | 6 | 0.435142 |
5lj1 | 1.9 | 2,016 | 6XX | A | 202 | ic50 | > | 0.000032 | M | -4.500313 | MOAD | ic50>3.16e-05M | O60885 | Bromodomain-containing protein 4 | CO[C@H]1C[NH2+]C[C@@H](OCC2CCC(F)(F)CC2)[C@@H]1Nc1ncc(-c2cncc(C)c2)c2cc(C)c(=O)[nH]c12 | 528.624 | 3.18514 | 105.74 | 7 | 38 | 3 | 6 | 0.435142 |
5lj2 | 1.19 | 2,016 | 6XW | A | 204 | ic50 | = | 10 | uM | -5 | MOAD | ic50=10.0uM | O60885 | Bromodomain-containing protein 4 | Cc1cc2c(-c3cncc(N)c3)cnc(N[C@@H]3CC[NH2+]C[C@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O | 513.644 | 0.83332 | 156.67 | 6 | 36 | 4 | 8 | 0.377581 |
5ljb | 1.263 | 2,017 | RTL | A | 201 | kd | = | 4.5 | nM | -8.346787 | MOAD | Kd=4.5nM | P09455 | Retinol-binding protein 1 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1 | 286.459 | 5.5103 | 20.23 | 5 | 21 | 1 | 1 | 0.660593 |
5ljc | 1.433 | 2,017 | RTL | A | 201 | kd | = | 65 | nM | -7.187087 | MOAD | Kd=65.0nM | P09455 | Retinol-binding protein 1 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C\CO)C(C)(C)CCC1 | 286.459 | 5.5103 | 20.23 | 5 | 21 | 1 | 1 | 0.660593 |
5ljd | 1.61 | 2,017 | RTL | A | 201 | kd | = | 70 | nM | -7.154902 | MOAD | Kd=70.0nM | P09455 | Retinol-binding protein 1 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1 | 286.459 | 5.5103 | 20.23 | 5 | 21 | 1 | 1 | 0.660593 |
5lje | 1.4 | 2,017 | RTL | A | 201 | kd | = | 250 | nM | -6.60206 | MOAD | Kd=250.0nM | P09455 | Retinol-binding protein 1 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C\CO)C(C)(C)CCC1 | 286.459 | 5.5103 | 20.23 | 5 | 21 | 1 | 1 | 0.660593 |
5lji | 2.07 | 2,016 | FMN | A | 201 | kd | = | 83 | nM | -7.080922 | MOAD | Kd=83.0nM | Q8DPG4 | Flavodoxin | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
5lji | 2.07 | 2,016 | FMN | C | 201 | kd | = | 83 | nM | -7.080922 | MOAD | Kd=83.0nM | Q8DPG4 | Flavodoxin | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
5ljp | 1.1 | 2,017 | FMN | A | 201 | kd | = | 0 | M | -7.919078 | MOAD | Ka=83000000.0M^-1 | P0A3E0 | Flavodoxin | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
5ljq | 1.05 | 2,017 | ANV | A | 302 | ki | = | 1 | nM | -9 | MOAD | Ki=1.0nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(-n2cc(COc3ccccc3)nn2)cc1 | 330.369 | 1.4937 | 100.1 | 5 | 23 | 1 | 6 | 0.763777 |
5ljt | 1.0 | 2,017 | A6N | A | 302 | ki | = | 1.2 | nM | -8.920819 | MOAD | Ki=1.2nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(OCc2cn(-c3ccccc3)nn2)cc1 | 330.369 | 1.4937 | 100.1 | 5 | 23 | 1 | 6 | 0.763777 |
5lkr | 2.52 | 2,016 | 6YC | A | 616 | ic50 | = | 3,306 | nM | -5.480697 | BindingDB | IC50=3306nM | P06276 | Cholinesterase | C#CC[N@H+]1CCC[C@H](CN(CCOC)C(=O)c2ccc3ccccc3c2)C1 | 365.497 | 1.8565 | 33.98 | 7 | 27 | 1 | 2 | 0.760209 |
5lkr | 2.52 | 2,016 | 6YC | B | 611 | ic50 | = | 3,306 | nM | -5.480697 | BindingDB | IC50=3306nM | P06276,P06276 | Cholinesterase,Cholinesterase | C#CC[N@H+]1CCC[C@H](CN(CCOC)C(=O)c2ccc3ccccc3c2)C1 | 365.497 | 1.8565 | 33.98 | 7 | 27 | 1 | 2 | 0.760209 |
5lku | 3.5 | 2,016 | COA | A | 1705 | ic50 | = | 45,940 | nM | -4.337809 | BindingDB | IC50=45940nM | Q09472 | Histone acetyltransferase p300,Histone acetyltransferase p300 | CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS | 763.509 | -4.1933 | 357.88 | 18 | 48 | 6 | 22 | 0.061896 |
5ll4 | 1.12 | 2,017 | 6YH | A | 306 | kd | = | 4 | nM | -8.39794 | BindingDB | Kd=4nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1 | 315.354 | 1.5666 | 95.05 | 4 | 22 | 1 | 5 | 0.739186 |
5ll4 | 1.12 | 2,017 | 6YH | B | 305 | kd | = | 4 | nM | -8.39794 | BindingDB | Kd=4nM | P00918,P00918 | Carbonic anhydrase 2,Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1 | 315.354 | 1.5666 | 95.05 | 4 | 22 | 1 | 5 | 0.739186 |
5ll5 | 1.42 | 2,017 | 6YH | A | 302 | kd | = | 320 | nM | -6.49485 | BindingDB | Kd=320nM,kon=280000M-1-s-1,koff=0.051s-1 | O43570 | Carbonic anhydrase 12 | NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1 | 315.354 | 1.5666 | 95.05 | 4 | 22 | 1 | 5 | 0.739186 |
5ll5 | 1.42 | 2,017 | 6YH | B | 302 | kd | = | 320 | nM | -6.49485 | BindingDB | Kd=320nM,kon=280000M-1-s-1,koff=0.051s-1 | O43570 | Carbonic anhydrase 12 | NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1 | 315.354 | 1.5666 | 95.05 | 4 | 22 | 1 | 5 | 0.739186 |
5ll5 | 1.42 | 2,017 | 6YH | C | 302 | kd | = | 320 | nM | -6.49485 | BindingDB | Kd=320nM,kon=280000M-1-s-1,koff=0.051s-1 | O43570 | Carbonic anhydrase 12 | NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1 | 315.354 | 1.5666 | 95.05 | 4 | 22 | 1 | 5 | 0.739186 |
5ll5 | 1.42 | 2,017 | 6YH | D | 302 | kd | = | 320 | nM | -6.49485 | BindingDB | Kd=320nM,kon=280000M-1-s-1,koff=0.051s-1 | O43570 | Carbonic anhydrase 12 | NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1 | 315.354 | 1.5666 | 95.05 | 4 | 22 | 1 | 5 | 0.739186 |
5ll8 | 1.03 | 2,017 | 6YP | A | 306 | ki | = | 0.005 | nM | -11.30103 | BindingDB | Ki=0.005nM | P00918 | Carbonic anhydrase 2 | CCCCc1ccc(S(N)(=O)=O)cc1 | 213.302 | 1.6766 | 60.16 | 4 | 14 | 1 | 2 | 0.826745 |
5ll9 | 1.45 | 2,017 | 6YQ | A | 302 | kd | = | 833 | nM | -6.079355 | BindingDB | Kd=833nM,kon=380000M-1-s-1,koff=0.17s-1 | O43570 | Carbonic anhydrase 12 | NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1Cl | 349.799 | 2.22 | 95.05 | 4 | 23 | 1 | 5 | 0.730392 |
5ll9 | 1.45 | 2,017 | 6YQ | B | 302 | kd | = | 833 | nM | -6.079355 | BindingDB | Kd=833nM,kon=380000M-1-s-1,koff=0.17s-1 | O43570 | Carbonic anhydrase 12 | NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1Cl | 349.799 | 2.22 | 95.05 | 4 | 23 | 1 | 5 | 0.730392 |
5ll9 | 1.45 | 2,017 | 6YQ | C | 302 | kd | = | 833 | nM | -6.079355 | BindingDB | Kd=833nM,kon=380000M-1-s-1,koff=0.17s-1 | O43570 | Carbonic anhydrase 12 | NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1Cl | 349.799 | 2.22 | 95.05 | 4 | 23 | 1 | 5 | 0.730392 |
5ll9 | 1.45 | 2,017 | 6YQ | D | 302 | kd | = | 833 | nM | -6.079355 | BindingDB | Kd=833nM,kon=380000M-1-s-1,koff=0.17s-1 | O43570 | Carbonic anhydrase 12 | NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1Cl | 349.799 | 2.22 | 95.05 | 4 | 23 | 1 | 5 | 0.730392 |
5lla | 1.5 | 2,017 | 6YQ | A | 302 | kd | = | 19 | nM | -7.721246 | BindingDB | kon=630000M-1-s-1,koff=0.0020s-1,Kd=19nM | Q8N1Q1 | Carbonic anhydrase 13 | NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1Cl | 349.799 | 2.22 | 95.05 | 4 | 23 | 1 | 5 | 0.730392 |
5lla | 1.5 | 2,017 | 6YQ | B | 302 | kd | = | 19 | nM | -7.721246 | BindingDB | kon=630000M-1-s-1,koff=0.0020s-1,Kd=19nM | Q8N1Q1 | Carbonic anhydrase 13 | NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1Cl | 349.799 | 2.22 | 95.05 | 4 | 23 | 1 | 5 | 0.730392 |
5llc | 1.1 | 2,017 | V26 | A | 308 | kd | = | 8.2 | nM | -8.086186 | BindingDB | Kd=8.2nM,kon=1300000M-1-s-1,koff=0.0082s-1 | P00918 | Carbonic anhydrase 2 | CNc1c(F)c(S(N)(=O)=O)c(F)c(F)c1S(=O)(=O)CCc1ccccc1 | 408.423 | 1.8094 | 106.33 | 6 | 26 | 2 | 5 | 0.709359 |
5lle | 1.9 | 2,017 | V51 | A | 302 | kd | = | 5 | nM | -8.30103 | BindingDB | Kd=5.0nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1c(F)c(F)c(N[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)c(F)c1F | 378.391 | 3.2711 | 72.19 | 3 | 25 | 2 | 3 | 0.62639 |
5llg | 1.12 | 2,017 | VD9 | A | 302 | kd | = | 13 | nM | -7.886057 | BindingDB | Kd=13nM | P00918 | Carbonic anhydrase 2 | CCCSc1ccc(S(N)(=O)=O)cc1 | 231.342 | 1.8361 | 60.16 | 4 | 14 | 1 | 3 | 0.804243 |
5llg | 1.12 | 2,017 | VD9 | A | 303 | kd | = | 13 | nM | -7.886057 | BindingDB | Kd=13nM | P00918 | Carbonic anhydrase 2 | CCCSc1ccc(S(N)(=O)=O)cc1 | 231.342 | 1.8361 | 60.16 | 4 | 14 | 1 | 3 | 0.804243 |
5llh | 1.9 | 2,017 | V49 | A | 302 | kd | = | 1.1 | nM | -8.958607 | BindingDB | Kd=1.1nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1c(F)c(F)c(Sc2nc3ccccc3s2)c(F)c1F | 394.396 | 3.6513 | 73.05 | 3 | 24 | 1 | 5 | 0.543685 |
5lli | 2.4 | 2,016 | 6Z3 | C | 301 | kd | = | 90 | nM | -7.045757 | MOAD | Kd=90.0nM | P40337,Q15369,P40337 | Von Hippel-Lindau disease tumor suppressor,Transcription elongation factor B polypeptide 1,Von Hippel-Lindau disease tumor suppressor | Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1 | 523.659 | 2.5312 | 135.42 | 7 | 37 | 3 | 7 | 0.510407 |
5lli | 2.4 | 2,016 | 6Z3 | F | 301 | kd | = | 90 | nM | -7.045757 | MOAD | Kd=90.0nM | Q15369,P40337,P40337 | Transcription elongation factor B polypeptide 1,Von Hippel-Lindau disease tumor suppressor,Von Hippel-Lindau disease tumor suppressor | Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1 | 523.659 | 2.5312 | 135.42 | 7 | 37 | 3 | 7 | 0.510407 |
5lli | 2.4 | 2,016 | 6Z3 | I | 301 | kd | = | 90 | nM | -7.045757 | MOAD | Kd=90.0nM | P40337 | Von Hippel-Lindau disease tumor suppressor | Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1 | 523.659 | 2.5312 | 135.42 | 7 | 37 | 3 | 7 | 0.510407 |
5lli | 2.4 | 2,016 | 6Z3 | L | 301 | kd | = | 90 | nM | -7.045757 | MOAD | Kd=90.0nM | P40337 | Von Hippel-Lindau disease tumor suppressor | Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1 | 523.659 | 2.5312 | 135.42 | 7 | 37 | 3 | 7 | 0.510407 |
5lln | 1.6 | 2,017 | 3TV | A | 303 | kd | = | 0.53 | nM | -9.275724 | BindingDB | Kd=0.53nM | Q8N1Q1 | Carbonic anhydrase 13 | CCCSc1c(F)c(F)c(S(N)(=O)=O)c(F)c1F | 303.302 | 2.3925 | 60.16 | 4 | 18 | 1 | 3 | 0.527656 |
5lln | 1.6 | 2,017 | 3TV | B | 304 | kd | = | 0.53 | nM | -9.275724 | BindingDB | Kd=0.53nM | Q8N1Q1 | Carbonic anhydrase 13 | CCCSc1c(F)c(F)c(S(N)(=O)=O)c(F)c1F | 303.302 | 2.3925 | 60.16 | 4 | 18 | 1 | 3 | 0.527656 |
5lm6 | 1.17 | 2,017 | H32 | A | 504 | ic50 | = | 7.7 | uM | -5.113509 | MOAD | ic50=7.7uM | Q9K2N0,Q9K2N0 | Metallo-beta-lactamase VIM-2,Metallo-beta-lactamase VIM-2 | O=C([O-])c1cccc2c1C(=O)N(c1ccc(O)c(F)c1)C2 | 286.238 | 1.0552 | 80.67 | 2 | 21 | 1 | 4 | 0.894586 |
5lma | 1.43 | 2,016 | 6ZG | A | 701 | ic50 | = | 0.25 | uM | -6.60206 | MOAD | ic50=0.25uM | P43405 | Tyrosine-protein kinase SYK | Cc1ccc(-c2cc3nccnc3c(NCCCC[NH3+])n2)cc1 | 308.409 | 2.43422 | 78.34 | 6 | 23 | 2 | 4 | 0.685581 |
5lmb | 1.95 | 2,016 | 6ZF | A | 701 | ic50 | = | 16 | nM | -7.79588 | MOAD | ic50=16.0nM | P43405,P43405 | Tyrosine-protein kinase SYK,Tyrosine-protein kinase SYK | CN(C)c1ccc(-c2cc3nccnc3c(NC[C@H]3CCC[NH2+]C3)n2)cn1 | 364.477 | 1.5381 | 83.44 | 5 | 27 | 2 | 6 | 0.714493 |
5lmb | 1.95 | 2,016 | 6ZF | B | 701 | ic50 | = | 16 | nM | -7.79588 | MOAD | ic50=16.0nM | P43405 | Tyrosine-protein kinase SYK | CN(C)c1ccc(-c2cc3nccnc3c(NC[C@H]3CCC[NH2+]C3)n2)cn1 | 364.477 | 1.5381 | 83.44 | 5 | 27 | 2 | 6 | 0.714493 |
5lmk | 2.4 | 2,017 | 6ZK | A | 301 | ic50 | = | 37 | nM | -7.431798 | BindingDB | IC50=37nM | P24941 | Cyclin-dependent kinase 2 | NC(=O)c1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4ncc(Br)c4n3)cc2)cc1 | 499.372 | 4.9318 | 98.2 | 6 | 33 | 2 | 6 | 0.345331 |
5lmk | 2.4 | 2,017 | 6ZK | C | 301 | ic50 | = | 37 | nM | -7.431798 | BindingDB | IC50=37nM | P24941 | Cyclin-dependent kinase 2 | NC(=O)c1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4ncc(Br)c4n3)cc2)cc1 | 499.372 | 4.9318 | 98.2 | 6 | 33 | 2 | 6 | 0.345331 |
5ln2 | 1.58 | 2,016 | 6ZT | A | 201 | ic50 | = | 0.13 | nM | -9.886057 | MOAD | ic50=0.13nM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | COc1ccccc1-n1nc2c(c1C(C)C)[C@H](c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1OCC[NH+](C)C)C2=O | 594.563 | 5.89262 | 61.03 | 9 | 41 | 1 | 5 | 0.262631 |
5ln8 | 1.65 | 2,016 | GAL | A | 201 | kd | = | 44.3 | mM | -1.353596 | MOAD | Kd=44.3mM | P33406 | Fimbrial protein MyfA,Fimbrial protein MyfA | 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 |
5lny | 1.88 | 2,017 | 70K | A | 301 | kd | = | 42 | nM | -7.376751 | MOAD | Kd=42.0nM | P07900 | Heat shock protein HSP 90-alpha | CN(C(=O)c1cc2c(C(=O)N3CCCCC3)[nH]nc2cc1O)c1ccc(N2CCOCC2)cc1 | 463.538 | 3.0078 | 102 | 4 | 34 | 2 | 6 | 0.616833 |
5lof | 2.2 | 2,016 | 70R | A | 401 | kd | = | 0.19 | nM | -9.721246 | MOAD | Kd=0.19nM | null | null | Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)[O-])c23)ccc(OCC[NH+]2CCN(C)CC2)c1Cl | 829.273 | 5.00612 | 132.24 | 15 | 57 | 1 | 12 | 0.141164 |
5lp1 | 1.91 | 2,017 | 71H | A | 503 | ic50 | = | 0.398 | nM | -9.400117 | MOAD | ic50=0.398nM | Q13093 | Platelet-activating factor acetylhydrolase | CC[NH+](CC)CCN(C[C@]12C[C@](c3ccc(C(F)(F)F)cc3)(C1)C2)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1C=CC2 | 655.782 | 5.138 | 59.64 | 13 | 46 | 1 | 5 | 0.157606 |
5lpa | 1.4 | 2,018 | 71R | A | 302 | kd | = | 11 | uM | -4.958607 | MOAD | Kd=11.0uM | Q8ZPX9,Q8ZPX9 | Streptomycin 3''-adenylyltransferase,Streptomycin 3''-adenylyltransferase | C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O | 586.62 | -12.6139 | 342.65 | 9 | 40 | 15 | 12 | 0.087983 |
5lpa | 1.4 | 2,018 | ATP | A | 301 | kd | = | 50 | uM | -4.30103 | MOAD | Kd=50.0uM | Q8ZPX9 | Streptomycin 3''-adenylyltransferase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
5lpa | 1.4 | 2,018 | ATP | B | 301 | kd | = | 50 | uM | -4.30103 | MOAD | Kd=50.0uM | Q8ZPX9 | Streptomycin 3''-adenylyltransferase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
5lpa | 1.4 | 2,018 | 71R | B | 302 | kd | = | 11 | uM | -4.958607 | MOAD | Kd=11.0uM | Q8ZPX9,Q8ZPX9 | Streptomycin 3''-adenylyltransferase,Streptomycin 3''-adenylyltransferase | C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O | 586.62 | -12.6139 | 342.65 | 9 | 40 | 15 | 12 | 0.087983 |
5lpd | 1.5 | 2,017 | 71U | H | 307 | ki | = | 0.07 | nM | -10.154902 | BindingDB | Ki=0.070000nM | P00734,P00734 | Thrombin heavy chain,Thrombin light chain | [NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])CC1CCCCC1 | 423.001 | 1.27 | 104.69 | 7 | 29 | 3 | 2 | 0.615252 |
5lpj | 1.65 | 2,017 | XDM | A | 1201 | kd | = | 10.1 | uM | -4.995679 | MOAD | Kd=10.1uM | Q92793 | CREB-binding protein | CCc1c(C(=O)NCc2cccc(Cl)c2)[nH]c(C)c1C(C)=O | 318.804 | 3.67152 | 61.96 | 5 | 22 | 2 | 2 | 0.826177 |
5lpk | 2.1 | 2,017 | XDM | A | 1201 | kd | = | 3.06 | uM | -5.514279 | MOAD | Kd=3.06uM | Q09472,Q09472,Q09472 | Histone acetyltransferase p300,Histone acetyltransferase p300,Histone acetyltransferase p300 | CCc1c(C(=O)NCc2cccc(Cl)c2)[nH]c(C)c1C(C)=O | 318.804 | 3.67152 | 61.96 | 5 | 22 | 2 | 2 | 0.826177 |
5lpk | 2.1 | 2,017 | XDM | B | 1201 | kd | = | 3.06 | uM | -5.514279 | MOAD | Kd=3.06uM | Q09472 | Histone acetyltransferase p300 | CCc1c(C(=O)NCc2cccc(Cl)c2)[nH]c(C)c1C(C)=O | 318.804 | 3.67152 | 61.96 | 5 | 22 | 2 | 2 | 0.826177 |
5lpk | 2.1 | 2,017 | XDM | C | 1201 | kd | = | 3.06 | uM | -5.514279 | MOAD | Kd=3.06uM | Q09472,Q09472,Q09472 | Histone acetyltransferase p300,Histone acetyltransferase p300,Histone acetyltransferase p300 | CCc1c(C(=O)NCc2cccc(Cl)c2)[nH]c(C)c1C(C)=O | 318.804 | 3.67152 | 61.96 | 5 | 22 | 2 | 2 | 0.826177 |
5lpk | 2.1 | 2,017 | XDM | D | 1201 | kd | = | 3.06 | uM | -5.514279 | MOAD | Kd=3.06uM | Q09472,Q09472 | Histone acetyltransferase p300,Histone acetyltransferase p300 | CCc1c(C(=O)NCc2cccc(Cl)c2)[nH]c(C)c1C(C)=O | 318.804 | 3.67152 | 61.96 | 5 | 22 | 2 | 2 | 0.826177 |
5lpk | 2.1 | 2,017 | XDM | E | 1202 | kd | = | 3.06 | uM | -5.514279 | MOAD | Kd=3.06uM | Q09472,Q09472,Q09472 | Histone acetyltransferase p300,Histone acetyltransferase p300,Histone acetyltransferase p300 | CCc1c(C(=O)NCc2cccc(Cl)c2)[nH]c(C)c1C(C)=O | 318.804 | 3.67152 | 61.96 | 5 | 22 | 2 | 2 | 0.826177 |
5lpk | 2.1 | 2,017 | XDM | E | 1201 | kd | = | 3.06 | uM | -5.514279 | MOAD | Kd=3.06uM | Q09472,Q09472,Q09472 | Histone acetyltransferase p300,Histone acetyltransferase p300,Histone acetyltransferase p300 | CCc1c(C(=O)NCc2cccc(Cl)c2)[nH]c(C)c1C(C)=O | 318.804 | 3.67152 | 61.96 | 5 | 22 | 2 | 2 | 0.826177 |
5lpk | 2.1 | 2,017 | XDM | F | 1201 | kd | = | 3.06 | uM | -5.514279 | MOAD | Kd=3.06uM | Q09472,Q09472 | Histone acetyltransferase p300,Histone acetyltransferase p300 | CCc1c(C(=O)NCc2cccc(Cl)c2)[nH]c(C)c1C(C)=O | 318.804 | 3.67152 | 61.96 | 5 | 22 | 2 | 2 | 0.826177 |
5lpl | 1.65 | 2,017 | 71X | A | 1201 | kd | = | 12 | uM | -4.920819 | MOAD | Kd=12.0uM | Q92793 | CREB-binding protein | CCc1c(C(=O)N[C@@H]2c3cc(Cl)ccc3CC[C@H]2O)[nH]c(C)c1C(C)=O | 374.868 | 3.51972 | 82.19 | 4 | 26 | 3 | 3 | 0.715901 |
5lpm | 1.5 | 2,017 | 71Y | A | 1202 | kd | = | 2.77 | uM | -5.55752 | MOAD | Kd=2.77uM | Q09472 | Histone acetyltransferase p300 | CCc1c(C(=O)N[C@H]2c3cc(Cl)ccc3CC[C@@H]2O)[nH]c(C)c1C(C)=O | 374.868 | 3.51972 | 82.19 | 4 | 26 | 3 | 3 | 0.715901 |
5lpm | 1.5 | 2,017 | 71Y | A | 1201 | kd | = | 2.77 | uM | -5.55752 | MOAD | Kd=2.77uM | Q09472,Q09472 | Histone acetyltransferase p300,Histone acetyltransferase p300 | CCc1c(C(=O)N[C@H]2c3cc(Cl)ccc3CC[C@@H]2O)[nH]c(C)c1C(C)=O | 374.868 | 3.51972 | 82.19 | 4 | 26 | 3 | 3 | 0.715901 |
5lpm | 1.5 | 2,017 | 71Y | B | 1201 | kd | = | 2.77 | uM | -5.55752 | MOAD | Kd=2.77uM | Q09472 | Histone acetyltransferase p300 | CCc1c(C(=O)N[C@H]2c3cc(Cl)ccc3CC[C@@H]2O)[nH]c(C)c1C(C)=O | 374.868 | 3.51972 | 82.19 | 4 | 26 | 3 | 3 | 0.715901 |
5lpm | 1.5 | 2,017 | 71Y | B | 1202 | kd | = | 2.77 | uM | -5.55752 | MOAD | Kd=2.77uM | Q09472 | Histone acetyltransferase p300 | CCc1c(C(=O)N[C@H]2c3cc(Cl)ccc3CC[C@@H]2O)[nH]c(C)c1C(C)=O | 374.868 | 3.51972 | 82.19 | 4 | 26 | 3 | 3 | 0.715901 |
5lq1 | 1.41 | 2,017 | GB | A | 303 | kd | = | 30.63 | uM | -4.513853 | MOAD | Kd=30.63uM | Q119I9 | Phosphonate ABC transporter, periplasmic phosphonate-binding protein | CP(=O)([O-])[O-] | 94.006 | -1.4701 | 63.19 | 0 | 5 | 0 | 3 | 0.344038 |
5lq1 | 1.41 | 2,017 | GB | B | 303 | kd | = | 30.63 | uM | -4.513853 | MOAD | Kd=30.63uM | Q119I9 | Phosphonate ABC transporter, periplasmic phosphonate-binding protein | CP(=O)([O-])[O-] | 94.006 | -1.4701 | 63.19 | 0 | 5 | 0 | 3 | 0.344038 |
5lq8 | 1.52 | 2,017 | GB | A | 401 | kd | = | 108.8 | uM | -3.963371 | MOAD | Kd=108.8uM | A3PC74 | Putative phosphonate binding protein for ABC transporter | CP(=O)([O-])[O-] | 94.006 | -1.4701 | 63.19 | 0 | 5 | 0 | 3 | 0.344038 |
5lq8 | 1.52 | 2,017 | GB | A | 402 | kd | = | 108.8 | uM | -3.963371 | MOAD | Kd=108.8uM | A3PC74 | Putative phosphonate binding protein for ABC transporter | CP(=O)([O-])[O-] | 94.006 | -1.4701 | 63.19 | 0 | 5 | 0 | 3 | 0.344038 |
5lq9 | 1.9 | 2,017 | 72K | A | 301 | ic50 | = | 94 | nM | -7.026872 | BindingDB | IC50=94nM | P07900 | Heat shock protein HSP 90-alpha | Cc1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2cccc(-c3cnc4ccccc4c3)c12 | 491.595 | 5.36342 | 106.06 | 5 | 37 | 3 | 6 | 0.306748 |
5lqf | 2.06 | 2,017 | 4SP | A | 301 | ic50 | = | 250 | nM | -6.60206 | BindingDB | IC50=250nM | P06493 | Cyclin-dependent kinase 1 | NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1 | 402.48 | 2.703 | 135.88 | 6 | 28 | 3 | 7 | 0.576467 |
5lqf | 2.06 | 2,017 | 4SP | D | 301 | ic50 | = | 250 | nM | -6.60206 | BindingDB | IC50=250nM | P06493 | Cyclin-dependent kinase 1 | NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1 | 402.48 | 2.703 | 135.88 | 6 | 28 | 3 | 7 | 0.576467 |
5lqq | 2.4 | 2,016 | 72P | A | 922 | ic50 | = | 81 | nM | -7.091515 | MOAD | ic50=81.0nM | Q64610 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 | Cc1c(Sc2cccc(C(=O)[O-])c2)c2ccc(Cl)cc2n1-c1ccccc1 | 392.887 | 5.10702 | 45.06 | 4 | 27 | 0 | 4 | 0.484597 |
5lrc | 2.0 | 2,017 | 73E | A | 902 | ki | = | 7 | uM | -5.154902 | MOAD | Ki=7.0uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](c2nnc(-c3ccccc3)[nH]2)[C@H](O)[C@@H](O)[C@@H]1O | 307.306 | -1.0134 | 131.72 | 3 | 22 | 5 | 7 | 0.49049 |
5lrd | 1.8 | 2,017 | KS2 | A | 901 | ki | = | 1.7 | uM | -5.769551 | MOAD | Ki=1.7uM | P00489 | Glycogen phosphorylase, muscle form | Cc1ccc(-c2nnc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[nH]2)cc1 | 321.333 | -0.70498 | 131.72 | 3 | 23 | 5 | 7 | 0.504614 |
5lrf | 1.75 | 2,017 | KS3 | A | 902 | ki | = | 0.41 | uM | -6.387216 | MOAD | Ki=0.41uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](c2nc(-c3ccc4ccccc4c3)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O | 357.366 | 0.1398 | 131.72 | 3 | 26 | 5 | 7 | 0.450383 |
5lrf | 1.75 | 2,017 | KS3 | A | 901 | ki | = | 0.41 | uM | -6.387216 | MOAD | Ki=0.41uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](c2nc(-c3ccc4ccccc4c3)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O | 357.366 | 0.1398 | 131.72 | 3 | 26 | 5 | 7 | 0.450383 |
5lrq | 1.7 | 2,017 | 4WG | A | 201 | kd | = | 1,600 | nM | -5.79588 | BindingDB | Kd=1600nM | O60885 | Bromodomain-containing protein 4 | CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C | 474.565 | 3.9379 | 94.06 | 5 | 35 | 2 | 8 | 0.57445 |
5lsc | 1.497 | 2,016 | 752 | A | 404 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | B8QIQ9,B8QIQ9 | Metallo-beta-lactamase VIM-2-like protein,Metallo-beta-lactamase VIM-2-like protein | O=C(CSc1nnc(-c2ccccc2C(=O)[O-])[nH]1)Nc1nc2ccccc2s1 | 410.46 | 2.1757 | 123.69 | 6 | 28 | 2 | 8 | 0.466925 |
5lsc | 1.497 | 2,016 | 752 | B | 404 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | B8QIQ9,B8QIQ9 | Metallo-beta-lactamase VIM-2-like protein,Metallo-beta-lactamase VIM-2-like protein | O=C(CSc1nnc(-c2ccccc2C(=O)[O-])[nH]1)Nc1nc2ccccc2s1 | 410.46 | 2.1757 | 123.69 | 6 | 28 | 2 | 8 | 0.466925 |
5lsg | 2.0 | 2,017 | QZQ | A | 501 | kd | = | 4 | uM | -5.39794 | MOAD | Kd=4.0uM | P37231 | Peroxisome proliferator-activated receptor gamma | C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 | 453.687 | 5.5308 | 60.36 | 2 | 33 | 1 | 3 | 0.559245 |
5luh | 1.73 | 2,018 | SRY | A | 304 | kd | = | 11 | uM | -4.958607 | MOAD | Kd=11.0uM | Q8ZPX9,Q8ZPX9 | Streptomycin 3''-adenylyltransferase,Streptomycin 3''-adenylyltransferase | C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O | 584.604 | -12.4073 | 339.49 | 9 | 40 | 14 | 12 | 0.067881 |
5luh | 1.73 | 2,018 | ATP | A | 303 | kd | = | 50 | uM | -4.30103 | MOAD | Kd=50.0uM | Q8ZPX9 | Streptomycin 3''-adenylyltransferase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
5luh | 1.73 | 2,018 | SRY | B | 303 | kd | = | 11 | uM | -4.958607 | MOAD | Kd=11.0uM | Q8ZPX9,Q8ZPX9 | Streptomycin 3''-adenylyltransferase,Streptomycin 3''-adenylyltransferase | C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O | 584.604 | -12.4073 | 339.49 | 9 | 40 | 14 | 12 | 0.067881 |
5luh | 1.73 | 2,018 | ATP | B | 302 | kd | = | 50 | uM | -4.30103 | MOAD | Kd=50.0uM | Q8ZPX9 | Streptomycin 3''-adenylyltransferase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
5luu | 1.61 | 2,016 | 77X | A | 203 | kd | = | 8.63 | uM | -5.063989 | MOAD | Kd=8.63uM | O60885 | Bromodomain-containing protein 4 | CCC(=O)N1CCc2[nH]nc(-c3ccccc3)c2C1 | 255.321 | 2.3714 | 48.99 | 2 | 19 | 1 | 2 | 0.895256 |
5lvd | 1.25 | 2,017 | 79F | E | 410 | kd | = | 2.4 | mM | -2.619789 | MOAD | Kd=2.4mM | P00800 | Thermolysin | CC(C)C[C@H](NC(=O)[C@H](CO)N[P@](=O)([O-])CNC(=O)OCc1ccccc1)C(=O)[O-] | 443.393 | -1.345 | 179.95 | 12 | 30 | 4 | 8 | 0.284208 |
5lvl | 1.4 | 2,016 | 537 | A | 401 | kd | = | 1.25 | uM | -5.90309 | MOAD | Kd=1.25uM | O15530 | 3-phosphoinositide-dependent protein kinase 1 | O=C1c2ccccc2-c2n[nH]c3cccc1c23 | 220.231 | 2.7743 | 45.75 | 0 | 17 | 1 | 2 | 0.494951 |
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