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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6xvg | 2.1 | 2,020 | 8L9 | C | 1006 | ec50 | = | 5,700 | nM | -5.244125 | BindingDB | EC50=5700nM | Q8N6T7,Q8N6T7,Q8N6T7 | NAD-dependent protein deacetylase sirtuin-6,NAD-dependent protein deacetylase sirtuin-6,NAD-dependent protein deacetylase sirtuin-6 | Cc1cc(F)c(Br)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1C(=O)[O-] | 611.274 | 4.16852 | 132.47 | 7 | 34 | 2 | 6 | 0.412575 |
6xvg | 2.1 | 2,020 | 8L9 | D | 404 | ec50 | = | 5,700 | nM | -5.244125 | BindingDB | EC50=5700nM | Q8N6T7,Q8N6T7 | NAD-dependent protein deacetylase sirtuin-6,NAD-dependent protein deacetylase sirtuin-6 | Cc1cc(F)c(Br)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1C(=O)[O-] | 611.274 | 4.16852 | 132.47 | 7 | 34 | 2 | 6 | 0.412575 |
6xvg | 2.1 | 2,020 | 8L9 | E | 705 | ec50 | = | 5,700 | nM | -5.244125 | BindingDB | EC50=5700nM | Q8N6T7,Q8N6T7,Q8N6T7 | NAD-dependent protein deacetylase sirtuin-6,NAD-dependent protein deacetylase sirtuin-6,NAD-dependent protein deacetylase sirtuin-6 | Cc1cc(F)c(Br)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1C(=O)[O-] | 611.274 | 4.16852 | 132.47 | 7 | 34 | 2 | 6 | 0.412575 |
6xvg | 2.1 | 2,020 | 8L9 | F | 403 | ec50 | = | 5,700 | nM | -5.244125 | BindingDB | EC50=5700nM | Q8N6T7,Q8N6T7,Q8N6T7,Q8N6T7 | NAD-dependent protein deacetylase sirtuin-6,NAD-dependent protein deacetylase sirtuin-6,NAD-dependent protein deacetylase sirtuin-6,NAD-dependent protein deacetylase sirtuin-6 | Cc1cc(F)c(Br)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1C(=O)[O-] | 611.274 | 4.16852 | 132.47 | 7 | 34 | 2 | 6 | 0.412575 |
6xvk | 1.99 | 2,020 | O3E | A | 1201 | ic50 | = | 0.538 | uM | -6.269218 | MOAD | ic50=0.538uM | P35968 | Vascular endothelial growth factor receptor 2 | CC#CC1=Nc2ccc(NC(=O)Cc3ncc(Oc4ccnc5cc(OC)ccc45)cc3OC)cc2C(C)(C)O1 | 536.588 | 5.9391 | 104.16 | 7 | 40 | 1 | 8 | 0.291623 |
6xvp | 2.65 | 2,020 | D0Z | A | 802 | ic50 | = | 8 | nM | -8.09691 | BindingDB | IC50=8.0nM | P08473 | Neprilysin | CS(=O)(=O)N[C@@H](CCCC[NH3+])C(=O)NC[C@H](CC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)[O-])CCCC1)C(=O)[O-] | 583.684 | -3.0678 | 232.5 | 17 | 40 | 5 | 9 | 0.116914 |
6xvw | 2.0 | 2,020 | O3H | A | 1111 | ic50 | = | 9.3 | nM | -8.031517 | BindingDB | IC50=9.3nM | P09874,P09874 | Poly [ADP-ribose] polymerase 1,Poly [ADP-ribose] polymerase 1 | O=c1[nH]c(SCC[NH+]2CCN(c3ccccn3)CC2)nc2ccccc12 | 368.486 | 0.8153 | 66.32 | 5 | 26 | 2 | 5 | 0.515522 |
6xvw | 2.0 | 2,020 | O3H | B | 1105 | ic50 | = | 9.3 | nM | -8.031517 | BindingDB | IC50=9.3nM | P09874,P09874 | Poly [ADP-ribose] polymerase 1,Poly [ADP-ribose] polymerase 1 | O=c1[nH]c(SCC[NH+]2CCN(c3ccccn3)CC2)nc2ccccc12 | 368.486 | 0.8153 | 66.32 | 5 | 26 | 2 | 5 | 0.515522 |
6xxk | 1.65 | 2,020 | SPD | A | 401 | kd | = | 4 | uM | -5.39794 | MOAD | Kd=4.0uM | P49366,P49366 | Deoxyhypusine synthase,Deoxyhypusine synthase | [NH3+]CCCC[NH2+]CCC[NH3+] | 148.274 | -2.7961 | 71.89 | 7 | 10 | 3 | 0 | 0.326519 |
6xxk | 1.65 | 2,020 | SPD | B | 401 | kd | = | 4 | uM | -5.39794 | MOAD | Kd=4.0uM | P49366,P49366 | Deoxyhypusine synthase,Deoxyhypusine synthase | [NH3+]CCCC[NH2+]CCC[NH3+] | 148.274 | -2.7961 | 71.89 | 7 | 10 | 3 | 0 | 0.326519 |
6xxt | 1.05 | 2,020 | O42 | X | 302 | ki | = | 3.7 | nM | -8.431798 | MOAD | Ki=3.7nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1 | 373.434 | 0.9322 | 100.78 | 3 | 26 | 1 | 4 | 0.864812 |
6xxy | 2.09 | 2,020 | O45 | A | 404 | ic50 | = | 2.9 | uM | -5.537602 | MOAD | ic50=2.9uM | P43860,P43860 | 3-isopropylmalate dehydrogenase,3-isopropylmalate dehydrogenase | C=C(C)CONC(=O)C(=O)[O-] | 158.133 | -1.6398 | 78.46 | 3 | 11 | 1 | 4 | 0.303327 |
6xxy | 2.09 | 2,020 | O45 | B | 402 | ic50 | = | 2.9 | uM | -5.537602 | MOAD | ic50=2.9uM | P43860,P43860 | 3-isopropylmalate dehydrogenase,3-isopropylmalate dehydrogenase | C=C(C)CONC(=O)C(=O)[O-] | 158.133 | -1.6398 | 78.46 | 3 | 11 | 1 | 4 | 0.303327 |
6xya | 1.35 | 2,020 | MGP | B | 1901 | kd | = | 138 | uM | -3.860121 | MOAD | Kd=138.0uM | I0DF35 | RNA-dependent RNA polymerase | C[n+]1cn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 | 534.184 | -5.4342 | 301.41 | 8 | 33 | 4 | 17 | 0.181306 |
6xze | 1.54 | 2,020 | O4Z | A | 302 | ki | = | 24.6 | nM | -7.609065 | MOAD | Ki=24.6nM | P00915 | Carbonic anhydrase 1 | NS(=O)(=O)c1ccc(NC(=O)NCC[NH2+]Cc2ccccc2F)cc1 | 367.426 | 0.3582 | 117.9 | 7 | 25 | 4 | 3 | 0.529188 |
6xze | 1.54 | 2,020 | O4Z | B | 302 | ki | = | 24.6 | nM | -7.609065 | MOAD | Ki=24.6nM | P00915 | Carbonic anhydrase 1 | NS(=O)(=O)c1ccc(NC(=O)NCC[NH2+]Cc2ccccc2F)cc1 | 367.426 | 0.3582 | 117.9 | 7 | 25 | 4 | 3 | 0.529188 |
6xzh | 2.372 | 2,021 | VDX | A | 4001 | kd | = | 1,200 | nM | -5.920819 | BindingDB | Kd=1200nM,EC50=5.5nM | Q9PTN2 | Vitamin D3 receptor A | C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O | 416.646 | 5.7047 | 60.69 | 6 | 30 | 3 | 3 | 0.519992 |
6xzi | 2.1 | 2,021 | VDX | A | 501 | kd | = | 1,200 | nM | -5.920819 | BindingDB | Kd=1200nM,EC50=5.5nM | Q9PTN2 | Vitamin D3 receptor A | C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O | 416.646 | 5.7047 | 60.69 | 6 | 30 | 3 | 3 | 0.519992 |
6xzj | 2.1 | 2,021 | VDX | A | 501 | kd | = | 1,200 | nM | -5.920819 | BindingDB | Kd=1200nM,EC50=5.5nM | Q9PTN2 | Vitamin D3 receptor A | C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O | 416.646 | 5.7047 | 60.69 | 6 | 30 | 3 | 3 | 0.519992 |
6xzk | 2.0 | 2,021 | VDX | A | 501 | kd | = | 1,200 | nM | -5.920819 | BindingDB | Kd=1200nM,EC50=5.5nM | Q9PTN2 | Vitamin D3 receptor A | C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O | 416.646 | 5.7047 | 60.69 | 6 | 30 | 3 | 3 | 0.519992 |
6xzo | 1.44 | 2,020 | O55 | A | 302 | ki | = | 138.4 | nM | -6.858864 | MOAD | Ki=138.4nM | P00915 | Carbonic anhydrase 1 | NS(=O)(=O)c1ccc(NC(=O)NCC[NH2+]Cc2ccc(Br)cc2O)cc1 | 444.331 | 0.6872 | 138.13 | 7 | 26 | 5 | 4 | 0.40128 |
6xzo | 1.44 | 2,020 | O55 | B | 302 | ki | = | 138.4 | nM | -6.858864 | MOAD | Ki=138.4nM | P00915 | Carbonic anhydrase 1 | NS(=O)(=O)c1ccc(NC(=O)NCC[NH2+]Cc2ccc(Br)cc2O)cc1 | 444.331 | 0.6872 | 138.13 | 7 | 26 | 5 | 4 | 0.40128 |
6xzs | 1.53 | 2,020 | O5K | A | 302 | ki | = | 724.7 | nM | -6.139842 | MOAD | Ki=724.7nM | P00915 | Carbonic anhydrase 1 | NS(=O)(=O)c1ccc(NC(=O)NCC[NH2+]Cc2ccc(F)cc2)cc1 | 367.426 | 0.3582 | 117.9 | 7 | 25 | 4 | 3 | 0.529188 |
6xzs | 1.53 | 2,020 | O5K | B | 302 | ki | = | 724.7 | nM | -6.139842 | MOAD | Ki=724.7nM | P00915 | Carbonic anhydrase 1 | NS(=O)(=O)c1ccc(NC(=O)NCC[NH2+]Cc2ccc(F)cc2)cc1 | 367.426 | 0.3582 | 117.9 | 7 | 25 | 4 | 3 | 0.529188 |
6xzv | 2.3 | 2,021 | VDX | A | 501 | kd | = | 1,200 | nM | -5.920819 | BindingDB | Kd=1200nM,EC50=5.5nM | Q9PTN2 | Vitamin D3 receptor A | C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O | 416.646 | 5.7047 | 60.69 | 6 | 30 | 3 | 3 | 0.519992 |
6xzx | 1.55 | 2,020 | O5H | A | 302 | ki | = | 928.3 | nM | -6.032312 | MOAD | Ki=928.3nM | P00915 | Carbonic anhydrase 1 | NS(=O)(=O)c1cccc(NC(=O)NCC[NH2+]Cc2ccccc2)c1 | 349.436 | 0.2191 | 117.9 | 7 | 24 | 4 | 3 | 0.535502 |
6xzx | 1.55 | 2,020 | O5H | B | 302 | ki | = | 928.3 | nM | -6.032312 | MOAD | Ki=928.3nM | P00915 | Carbonic anhydrase 1 | NS(=O)(=O)c1cccc(NC(=O)NCC[NH2+]Cc2ccccc2)c1 | 349.436 | 0.2191 | 117.9 | 7 | 24 | 4 | 3 | 0.535502 |
6xzy | 1.66 | 2,020 | O5N | A | 302 | ki | = | 728 | nM | -6.137869 | MOAD | Ki=728.0nM | P00915 | Carbonic anhydrase 1 | NS(=O)(=O)c1cccc(NC(=O)NCC[NH2+]Cc2ccccc2F)c1 | 367.426 | 0.3582 | 117.9 | 7 | 25 | 4 | 3 | 0.529188 |
6xzy | 1.66 | 2,020 | O5N | B | 302 | ki | = | 728 | nM | -6.137869 | MOAD | Ki=728.0nM | P00915 | Carbonic anhydrase 1 | NS(=O)(=O)c1cccc(NC(=O)NCC[NH2+]Cc2ccccc2F)c1 | 367.426 | 0.3582 | 117.9 | 7 | 25 | 4 | 3 | 0.529188 |
6y00 | 1.37 | 2,020 | O5T | A | 302 | ki | = | 653.8 | nM | -6.184555 | MOAD | Ki=653.8nM | P00915 | Carbonic anhydrase 1 | NS(=O)(=O)c1cccc(NC(=O)NCC[NH2+]Cc2ccc(Br)cc2O)c1 | 444.331 | 0.6872 | 138.13 | 7 | 26 | 5 | 4 | 0.40128 |
6y00 | 1.37 | 2,020 | O5T | B | 302 | ki | = | 653.8 | nM | -6.184555 | MOAD | Ki=653.8nM | P00915 | Carbonic anhydrase 1 | NS(=O)(=O)c1cccc(NC(=O)NCC[NH2+]Cc2ccc(Br)cc2O)c1 | 444.331 | 0.6872 | 138.13 | 7 | 26 | 5 | 4 | 0.40128 |
6y0f | 2.924 | 2,021 | 356 | A | 806 | ic50 | = | 89 | nM | -7.05061 | BindingDB | IC50=89nM | Q12884 | Prolyl endopeptidase FAP | CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C | 473.561 | 0.43062 | 118.48 | 4 | 35 | 1 | 9 | 0.429628 |
6y0f | 2.924 | 2,021 | 356 | B | 809 | ic50 | = | 89 | nM | -7.05061 | BindingDB | IC50=89nM | Q12884 | Prolyl endopeptidase FAP | CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C | 473.561 | 0.43062 | 118.48 | 4 | 35 | 1 | 9 | 0.429628 |
6y0f | 2.924 | 2,021 | 356 | C | 806 | ic50 | = | 89 | nM | -7.05061 | BindingDB | IC50=89nM | Q12884 | Prolyl endopeptidase FAP | CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C | 473.561 | 0.43062 | 118.48 | 4 | 35 | 1 | 9 | 0.429628 |
6y0f | 2.924 | 2,021 | 356 | D | 808 | ic50 | = | 89 | nM | -7.05061 | BindingDB | IC50=89nM | Q12884 | Prolyl endopeptidase FAP | CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C | 473.561 | 0.43062 | 118.48 | 4 | 35 | 1 | 9 | 0.429628 |
6y55 | 2.38 | 2,020 | O9Q | A | 901 | ki | = | 2.23 | uM | -5.651695 | MOAD | Ki=2.23uM | P00489 | Glycogen phosphorylase, muscle form | Cc1cccc(-c2cc(=O)c3c(O)cc(O)cc3o2)c1 | 268.268 | 3.17962 | 70.67 | 1 | 20 | 2 | 4 | 0.710721 |
6y5a | NMR | 2,020 | SRO | A | 501 | ki | = | 361 | nM | -6.442493 | BindingDB | Ki=361nM,EC50=3400nM | P23979,P23979 | 5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
6y5a | NMR | 2,020 | SRO | B | 501 | ki | = | 361 | nM | -6.442493 | BindingDB | Ki=361nM,EC50=3400nM | P23979,P23979 | 5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
6y5a | NMR | 2,020 | SRO | C | 501 | ki | = | 361 | nM | -6.442493 | BindingDB | Ki=361nM,EC50=3400nM | P23979,P23979 | 5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
6y5a | NMR | 2,020 | SRO | D | 501 | ki | = | 361 | nM | -6.442493 | BindingDB | Ki=361nM,EC50=3400nM | P23979,P23979 | 5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
6y5a | NMR | 2,020 | SRO | E | 501 | ki | = | 361 | nM | -6.442493 | BindingDB | Ki=361nM,EC50=3400nM | P23979,P23979 | 5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
6y5c | 2.4 | 2,020 | O9T | A | 901 | ki | = | 21.36 | uM | -4.670399 | MOAD | Ki=21.36uM | P00489 | Glycogen phosphorylase, muscle form | Cc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1 | 268.268 | 3.17962 | 70.67 | 1 | 20 | 2 | 4 | 0.710721 |
6y5m | 2.011 | 2,020 | O9W | A | 913 | ic50 | = | 9.6 | nM | -8.017729 | MOAD | ic50=9.6nM | Q9R1E6 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 | Cc1nnn(Cc2cc(Cl)ccc2/C=C/C(=O)N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]2C)n1 | 469.972 | 2.15132 | 68.35 | 6 | 33 | 1 | 5 | 0.561644 |
6y5o | 2.33 | 2,020 | O9Z | A | 901 | ki | = | 3.89 | uM | -5.41005 | MOAD | Ki=3.89uM | P00489 | Glycogen phosphorylase, muscle form | O=c1cc(-c2ccc(F)cc2)oc2cc(O)cc(O)c12 | 272.231 | 3.0103 | 70.67 | 1 | 20 | 2 | 4 | 0.713992 |
6y7l | 1.8 | 2,021 | QMG | A | 301 | kd | = | 33 | nM | -7.481486 | BindingDB | Kd=33nM | Q9H8M2 | Bromodomain-containing protein 9 | CC(=O)c1cc(-c2cc(C(=O)NC3CC3)ccc2C)c2ncccn12 | 333.391 | 3.40452 | 63.47 | 4 | 25 | 1 | 4 | 0.74434 |
6y7w | 1.39 | 2,020 | OFW | A | 407 | kd | = | 57.8 | uM | -4.238072 | MOAD | Kd=57.8uM | P47811 | Mitogen-activated protein kinase 14 | C[C@]1(C(=O)NC[C@]2([NH3+])[C@@H]3C[C@H]4C[C@H](C[C@@H]2C4)C3)CN(S(=O)(=O)c2ccc(N3C(=O)CCC3=O)nc2)CCO1 | 546.67 | 0.0676 | 153.62 | 6 | 38 | 2 | 7 | 0.47874 |
6y81 | 1.54 | 2,020 | OG5 | A | 412 | kd | = | 25.1 | uM | -4.600326 | MOAD | Kd=25.1uM | P47811 | Mitogen-activated protein kinase 14 | [NH3+][C@]1(CNC(=O)C[C@@H](NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)nc2)c2ccccc2)[C@H]2C[C@@H]3C[C@H](C2)C[C@H]1C3 | 566.704 | 1.6977 | 153.18 | 9 | 40 | 3 | 6 | 0.392884 |
6y85 | 1.58 | 2,020 | OG8 | A | 401 | kd | = | 112,000 | nM | -3.950782 | BindingDB | Kd=112000nM | P47811 | Mitogen-activated protein kinase 14 | NC(=[NH2+])NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2 | 208.329 | -0.1338 | 63.64 | 2 | 15 | 3 | 0 | 0.436971 |
6y8n | 1.5 | 2,020 | OGH | A | 401 | ic50 | = | 9 | nM | -8.045757 | MOAD | ic50=9.0nM | G7CIP8,G7CIP8 | DNA gyrase subunit B,DNA gyrase subunit B | CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@@H]4[C@@H]([NH3+])[C@@H]4C3)c12 | 421.46 | 1.85912 | 119.49 | 4 | 31 | 3 | 7 | 0.460047 |
6y8n | 1.5 | 2,020 | OGH | B | 401 | ic50 | = | 9 | nM | -8.045757 | MOAD | ic50=9.0nM | G7CIP8,G7CIP8 | DNA gyrase subunit B,DNA gyrase subunit B | CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@@H]4[C@@H]([NH3+])[C@@H]4C3)c12 | 421.46 | 1.85912 | 119.49 | 4 | 31 | 3 | 7 | 0.460047 |
6y9r | 2.08 | 2,020 | OH8 | A | 401 | ic50 | = | 0.009 | uM | -8.045757 | MOAD | ic50=0.009uM | P49841 | Glycogen synthase kinase-3 beta | COCC[N@H+]1CC[C@H](CNC(=O)c2n[nH]c3ccc(-c4cncc(OC(C)C)c4)cc23)CC1 | 452.579 | 2.0832 | 93.57 | 9 | 33 | 3 | 5 | 0.462291 |
6y9s | 2.03 | 2,020 | OHK | A | 401 | ic50 | = | 0.072 | uM | -7.142668 | MOAD | ic50=0.072uM | P49841,P49841 | Glycogen synthase kinase-3 beta,Glycogen synthase kinase-3 beta | CC(C)Oc1cncc(-c2ccc3cnc(C(=O)NCC4CCOCC4)n3c2)c1 | 394.475 | 3.3399 | 77.75 | 6 | 29 | 1 | 6 | 0.693802 |
6y9s | 2.03 | 2,020 | OHK | B | 401 | ic50 | = | 0.072 | uM | -7.142668 | MOAD | ic50=0.072uM | P49841,P49841 | Glycogen synthase kinase-3 beta,Glycogen synthase kinase-3 beta | CC(C)Oc1cncc(-c2ccc3cnc(C(=O)NCC4CCOCC4)n3c2)c1 | 394.475 | 3.3399 | 77.75 | 6 | 29 | 1 | 6 | 0.693802 |
6ya5 | 2.0 | 2,020 | LU2 | A | 203 | ic50 | = | 0.072 | uM | -7.142668 | MOAD | ic50=0.072uM | C3W5X6 | Polymerase acidic protein,Polymerase acidic protein | O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | 286.239 | 2.2824 | 111.13 | 1 | 21 | 4 | 6 | 0.510622 |
6ya6 | 1.44 | 2,020 | 0SX | A | 601 | ic50 | = | 3.4 | nM | -8.468521 | BindingDB | IC50=3.4nM | O00311 | Cell division cycle 7-related protein kinase,Cell division cycle 7-related protein kinase,Cell division cycle 7-related protein kinase | O=c1[nH]c([C@@H]2CCC[NH2+]2)nc2c1oc1ccc(Cl)cc12 | 290.73 | 1.721 | 75.5 | 1 | 20 | 2 | 3 | 0.716389 |
6yao | 2.0 | 2,020 | OJ2 | A | 602 | ic50 | = | 1.5 | uM | -5.823909 | MOAD | ic50=1.5uM | E3T1W8 | Cytokinin dehydrogenase 4 | O=C(Nc1cccc(OC(F)(F)F)c1)Nc1ccccc1CCO | 340.301 | 3.764 | 70.59 | 5 | 24 | 3 | 3 | 0.775986 |
6yap | 1.9 | 2,020 | OHZ | A | 604 | ic50 | = | 0.37 | uM | -6.431798 | MOAD | ic50=0.37uM | E3T1W8 | Cytokinin dehydrogenase 4 | O=C(Nc1cc(Cl)cc(OC(F)(F)F)c1)Nc1ccccc1CCO | 374.746 | 4.4174 | 70.59 | 5 | 25 | 3 | 3 | 0.725293 |
6yaq | 1.95 | 2,020 | OHZ | A | 601 | ic50 | = | 0.059 | uM | -7.229148 | MOAD | ic50=0.059uM | A0A1D6QQD6 | Cytokinin dehydrogenase 8 | O=C(Nc1cc(Cl)cc(OC(F)(F)F)c1)Nc1ccccc1CCO | 374.746 | 4.4174 | 70.59 | 5 | 25 | 3 | 3 | 0.725293 |
6ybg | 2.1 | 2,020 | OJT | A | 401 | ki | = | 13 | nM | -7.886057 | MOAD | Ki=13.0nM | Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | COc1ccccc1C[C@@H](Oc1ncnc2sc(-c3cccc(Cl)c3)c(-c3ccc(OCC[NH+]4CCN(C)CC4)c(Cl)c3C)c12)C(=O)[O-] | 707.68 | 4.59822 | 101.28 | 12 | 48 | 1 | 9 | 0.20111 |
6ybg | 2.1 | 2,020 | OJT | B | 401 | ki | = | 13 | nM | -7.886057 | MOAD | Ki=13.0nM | Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | COc1ccccc1C[C@@H](Oc1ncnc2sc(-c3cccc(Cl)c3)c(-c3ccc(OCC[NH+]4CCN(C)CC4)c(Cl)c3C)c12)C(=O)[O-] | 707.68 | 4.59822 | 101.28 | 12 | 48 | 1 | 9 | 0.20111 |
6ybj | 2.5 | 2,020 | OJW | A | 403 | ki | = | 0.86 | nM | -9.065502 | MOAD | Ki=0.86nM | null | null | Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4C)C(=O)[O-])c23)ccc(OCC[NH+]2CCN(C)CC2)c1Cl | 761.276 | 3.98082 | 132.24 | 14 | 53 | 1 | 12 | 0.174046 |
6ybk | 2.0 | 2,020 | OK2 | A | 403 | ki | = | 5 | nM | -8.30103 | MOAD | Ki=5.0nM | null | null | Cc1c(-c2c(-c3ccc(F)cc3)sc3ncnc(O[C@H](Cc4ccccc4OCc4cnccn4)C(=O)[O-])c23)ccc(OCC[NH+]2CCN(C)CC2)c1Cl | 769.299 | 4.44432 | 127.06 | 14 | 54 | 1 | 11 | 0.170051 |
6ybl | 2.1 | 2,020 | OK5 | A | 402 | ki | = | 0.029 | nM | -10.537602 | MOAD | Ki=0.029nM | null | null | COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCC[NH+]5CCN(C)CC5)c(Cl)c4C)c23)C(=O)[O-])n1 | 875.423 | 6.11992 | 136.29 | 16 | 62 | 1 | 12 | 0.120389 |
6yd9 | 1.6 | 2,020 | ON2 | A | 301 | ic50 | = | 110 | nM | -6.958607 | MOAD | ic50=110.0nM | P0AES6 | DNA gyrase subunit B | Cc1[nH]c(C(=O)Nc2nc3ccc(NC(=O)CC[NH3+])cc3s2)c(Cl)c1Cl | 413.31 | 3.06242 | 114.52 | 5 | 26 | 4 | 4 | 0.515409 |
6ydx | 3.2 | 2,020 | ONN | A | 1101 | ki | = | 3.3 | nM | -8.481486 | BindingDB | Ki=3.3nM | Q9UIQ6 | Leucyl-cystinyl aminopeptidase | [NH3+][C@H]1CCSSC[C@@H](C(=O)NCc2ccccc2CC(=O)[O-])NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O | 560.698 | -0.7012 | 175.3 | 7 | 38 | 5 | 8 | 0.276272 |
6ydx | 3.2 | 2,020 | ONN | B | 1101 | ki | = | 3.3 | nM | -8.481486 | BindingDB | Ki=3.3nM | Q9UIQ6 | Leucyl-cystinyl aminopeptidase | [NH3+][C@H]1CCSSC[C@@H](C(=O)NCc2ccccc2CC(=O)[O-])NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O | 560.698 | -0.7012 | 175.3 | 7 | 38 | 5 | 8 | 0.276272 |
6ydz | 2.9 | 2,021 | 4BW | A | 401 | kd | = | 1,040 | nM | -5.982967 | BindingDB | EC50=120nM,Kd=1040nM | Q86WV6 | Stimulator of interferon protein | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 672.401 | -3.6055 | 335.31 | 2 | 45 | 5 | 22 | 0.128335 |
6yei | 2.02 | 2,020 | NAD | A | 501 | kd | = | 72 | uM | -4.142668 | MOAD | Kd=72.0uM | Q43314 | Glutamate dehydrogenase 1 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
6yei | 2.02 | 2,020 | NAD | B | 501 | kd | = | 72 | uM | -4.142668 | MOAD | Kd=72.0uM | Q43314 | Glutamate dehydrogenase 1 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
6yei | 2.02 | 2,020 | NAD | C | 501 | kd | = | 72 | uM | -4.142668 | MOAD | Kd=72.0uM | Q43314 | Glutamate dehydrogenase 1 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
6yei | 2.02 | 2,020 | NAD | D | 502 | kd | = | 72 | uM | -4.142668 | MOAD | Kd=72.0uM | Q43314 | Glutamate dehydrogenase 1 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
6yei | 2.02 | 2,020 | NAD | E | 502 | kd | = | 72 | uM | -4.142668 | MOAD | Kd=72.0uM | Q43314 | Glutamate dehydrogenase 1 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
6yei | 2.02 | 2,020 | NAD | F | 501 | kd | = | 72 | uM | -4.142668 | MOAD | Kd=72.0uM | Q43314 | Glutamate dehydrogenase 1 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
6yem | 2.5 | 2,020 | OOH | A | 205 | ic50 | = | 0.29 | uM | -6.537602 | MOAD | ic50=0.29uM | C3W5X6 | Polymerase acidic protein,Polymerase acidic protein | CCCCC(=O)C1=C([O-])C(=O)c2c(O)c(O)cc(O)c2C1=O | 305.262 | 0.5561 | 134.96 | 4 | 22 | 3 | 7 | 0.419802 |
6yh4 | 1.3 | 2,021 | V13 | A | 302 | kd | = | 17 | nM | -7.769551 | BindingDB | Kd=17nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(F)c1F | 337.272 | -0.3436 | 114.53 | 4 | 20 | 2 | 5 | 0.575973 |
6yh5 | 1.2 | 2,021 | E1F | A | 302 | kd | = | 11 | nM | -7.958607 | BindingDB | Kd=11nM,kon=390000M-1-s-1,koff=0.0042s-1 | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl | 343.817 | 1.7524 | 103.01 | 5 | 21 | 1 | 6 | 0.503708 |
6yha | 1.25 | 2,021 | 3TV | A | 306 | kd | = | 0.91 | nM | -9.040959 | BindingDB | Kd=0.91nM | P00918 | Carbonic anhydrase 2 | CCCSc1c(F)c(F)c(S(N)(=O)=O)c(F)c1F | 303.302 | 2.3925 | 60.16 | 4 | 18 | 1 | 3 | 0.527656 |
6yha | 1.25 | 2,021 | 3TV | A | 305 | kd | = | 0.91 | nM | -9.040959 | BindingDB | Kd=0.91nM | P00918 | Carbonic anhydrase 2 | CCCSc1c(F)c(F)c(S(N)(=O)=O)c(F)c1F | 303.302 | 2.3925 | 60.16 | 4 | 18 | 1 | 3 | 0.527656 |
6yhb | 1.65 | 2,021 | V50 | A | 302 | kd | = | 10 | nM | -8 | BindingDB | Kd=10.0nM | P00918 | Carbonic anhydrase 2 | Cc1cc(C)nc(Sc2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)n1 | 367.349 | 2.44844 | 85.94 | 3 | 23 | 1 | 5 | 0.511627 |
6yhc | 1.28 | 2,021 | WWO | A | 303 | kd | = | 6.1 | nM | -8.21467 | BindingDB | Kd=6.1nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NCc2ccccc2)c1F | 424.422 | 1.1294 | 126.56 | 7 | 27 | 3 | 6 | 0.572199 |
6yid | 2.7 | 2,020 | EDJ | A | 301 | ic50 | = | 711 | nM | -6.14813 | BindingDB | IC50=711nM | Q8IYT8 | Serine/threonine-protein kinase ULK2 | CNC(=O)c1ccccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br | 489.326 | 4.1604 | 103.83 | 8 | 31 | 2 | 8 | 0.48645 |
6yid | 2.7 | 2,020 | EDJ | B | 301 | ic50 | = | 711 | nM | -6.14813 | BindingDB | IC50=711nM | Q8IYT8 | Serine/threonine-protein kinase ULK2 | CNC(=O)c1ccccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br | 489.326 | 4.1604 | 103.83 | 8 | 31 | 2 | 8 | 0.48645 |
6yid | 2.7 | 2,020 | EDJ | C | 301 | ic50 | = | 711 | nM | -6.14813 | BindingDB | IC50=711nM | Q8IYT8,Q8IYT8,Q8IYT8 | Serine/threonine-protein kinase ULK2,Serine/threonine-protein kinase ULK2,Serine/threonine-protein kinase ULK2 | CNC(=O)c1ccccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br | 489.326 | 4.1604 | 103.83 | 8 | 31 | 2 | 8 | 0.48645 |
6yid | 2.7 | 2,020 | EDJ | D | 301 | ic50 | = | 711 | nM | -6.14813 | BindingDB | IC50=711nM | Q8IYT8 | Serine/threonine-protein kinase ULK2 | CNC(=O)c1ccccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br | 489.326 | 4.1604 | 103.83 | 8 | 31 | 2 | 8 | 0.48645 |
6yjc | 1.74100939272 | 2,020 | OSZ | A | 401 | ic50 | = | 81.3 | nM | -7.089909 | MOAD | ic50=81.3nM | P47811 | Mitogen-activated protein kinase 14 | Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)N3CC[NH2+]CC3)cc2)cnn1-c1ccccc1 | 572.734 | 2.249 | 138.96 | 10 | 42 | 4 | 6 | 0.295222 |
6yjm | 2.25 | 2,021 | OU5 | A | 505 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20.0nM | Q9UNA0,Q9UNA0 | A disintegrin and metalloproteinase with thrombospondin motifs 5,A disintegrin and metalloproteinase with thrombospondin motifs 5 | C[C@H]1CN(C(=O)CC[C@@]2(C3CC3)NC(=O)NC2=O)CCN1c1cc(F)cc(F)c1 | 406.433 | 1.7703 | 81.75 | 5 | 29 | 2 | 4 | 0.730652 |
6yjm | 2.25 | 2,021 | OU5 | B | 505 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20.0nM | Q9UNA0,Q9UNA0 | A disintegrin and metalloproteinase with thrombospondin motifs 5,A disintegrin and metalloproteinase with thrombospondin motifs 5 | C[C@H]1CN(C(=O)CC[C@@]2(C3CC3)NC(=O)NC2=O)CCN1c1cc(F)cc(F)c1 | 406.433 | 1.7703 | 81.75 | 5 | 29 | 2 | 4 | 0.730652 |
6yk2 | 1.612 | 2,020 | CGW | A | 309 | ki | = | 0.762 | uM | -6.118045 | MOAD | Ki=0.762uM | P19491 | Glutamate receptor 2,Glutamate receptor 2 | [NH3+][C@@H](Cn1c2c(c(=O)[nH]c1=O)CSC2)C(=O)[O-] | 257.271 | -3.3562 | 122.63 | 3 | 17 | 2 | 6 | 0.585272 |
6yk3 | 1.2 | 2,020 | PVQ | A | 309 | ki | = | 17.5 | uM | -4.756962 | MOAD | Ki=17.5uM | P19491 | Glutamate receptor 2,Glutamate receptor 2 | [NH3+][C@@H](Cn1c2c(c(=O)[nH]c1=O)C[NH2+]C2)C(=O)[O-] | 241.227 | -5.526 | 139.24 | 3 | 17 | 3 | 5 | 0.485218 |
6yk4 | 0.999 | 2,020 | CG8 | A | 310 | ki | = | 7.89 | uM | -5.102923 | MOAD | Ki=7.89uM | P19491 | Glutamate receptor 2,Glutamate receptor 2 | C[N@H+]1Cc2c(n(C[C@H]([NH3+])C(=O)[O-])c(=O)[nH]c2=O)C1 | 255.254 | -5.5747 | 127.07 | 3 | 18 | 3 | 5 | 0.497345 |
6yk5 | 1.15 | 2,020 | PVK | A | 312 | ki | = | 4.73 | uM | -5.325139 | MOAD | Ki=4.73uM | P19491 | Glutamate receptor 2 | [NH3+][C@@H](Cn1c2c(c(=O)[nH]c1=O)COC2)C(=O)[O-] | 241.203 | -4.0728 | 131.86 | 3 | 17 | 2 | 6 | 0.555122 |
6yk6 | 1.469 | 2,020 | OUB | A | 311 | ki | = | 135 | uM | -3.869666 | MOAD | Ki=135.0uM | P19491 | Glutamate receptor 2,Glutamate receptor 2 | [NH3+][C@@H](Cn1c(=O)[nH]c(=O)c2cocc21)C(=O)[O-] | 239.187 | -3.3568 | 135.77 | 3 | 17 | 2 | 6 | 0.576139 |
6ykk | 2.236 | 2,020 | OVK | A | 1101 | ki | = | 30.94 | nM | -7.50948 | MOAD | Ki=30.94nM | Q5FAJ3 | Leucine--tRNA ligase | CC(C)C[C@H]([NH3+])C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](CCn2nnc(-c3ccccc3)n2)[C@H](O)[C@@H]1O | 499.57 | -1.7464 | 193.4 | 11 | 34 | 4 | 11 | 0.275436 |
6ykl | 2.27 | 2,020 | OVH | A | 1101 | ki | = | 2.48 | nM | -8.605548 | MOAD | Ki=2.48nM | Q5FAJ3 | Leucine--tRNA ligase | CC(C)C[C@H]([NH3+])C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(-c3ccccc3)nn2)[C@H](O)[C@@H]1O | 526.636 | -0.5037 | 180.51 | 12 | 36 | 4 | 10 | 0.283298 |
6yko | 2.21 | 2,020 | OW5 | A | 1101 | ki | = | 5.51 | nM | -8.258848 | MOAD | Ki=5.51nM | Q5FAJ3 | Leucine--tRNA ligase | CCCCCc1ccc(-c2cn(CCC[C@@H]3CO[C@H](COS(=O)(=O)NC(=O)[C@@H]([NH3+])CC(C)C)[C@@H](O)[C@H]3O)nn2)cc1 | 596.771 | 1.229 | 180.51 | 16 | 41 | 4 | 10 | 0.207277 |
6ykq | 1.94 | 2,020 | OVW | A | 1101 | ki | = | 52.36 | nM | -7.281 | MOAD | Ki=52.36nM | Q5FAJ3 | Leucine--tRNA ligase | CCCCCCCCc1cn(CCC[C@@H]2CO[C@H](COS(=O)(=O)NC(=O)[C@@H]([NH3+])CC(C)C)[C@@H](O)[C@H]2O)nn1 | 562.754 | 0.7323 | 180.51 | 18 | 38 | 4 | 10 | 0.187563 |
6yks | 1.97 | 2,020 | OVT | A | 1201 | ki | = | 108.35 | nM | -6.965171 | MOAD | Ki=108.35nM | Q5FAJ3 | Leucine--tRNA ligase | CC(C)C[C@H]([NH3+])C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CCc3ccccc3)nn2)[C@H](O)[C@@H]1O | 554.69 | -0.3855 | 180.51 | 14 | 38 | 4 | 10 | 0.241867 |
6ykt | 2.32 | 2,020 | OVN | A | 901 | ki | = | 387.66 | nM | -6.411549 | MOAD | Ki=387.66nM | Q5FAJ3 | Leucine--tRNA ligase | CC(C)C[C@H]([NH3+])C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CCCCO)nn2)[C@H](O)[C@@H]1O | 522.645 | -1.8557 | 200.74 | 15 | 35 | 5 | 11 | 0.162702 |
6yku | 2.14 | 2,020 | OVB | A | 1102 | ki | = | 17.83 | nM | -7.748849 | MOAD | Ki=17.83nM | Q5FAJ3 | Leucine--tRNA ligase | CC(C)C[C@H]([NH3+])C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(-c3ccc(OC(F)(F)F)cc3)nn2)[C@H](O)[C@@H]1O | 610.632 | 0.3949 | 189.74 | 13 | 41 | 4 | 11 | 0.246953 |
6ykv | 2.43 | 2,020 | OVQ | A | 901 | ki | = | 31.62 | nM | -7.500038 | MOAD | Ki=31.62nM | Q5FAJ3 | Leucine--tRNA ligase | CC(C)C[C@H]([NH3+])C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(-c3cccnc3)nn2)[C@H](O)[C@@H]1O | 527.624 | -1.1087 | 193.4 | 12 | 36 | 4 | 11 | 0.262894 |
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