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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6te5 | 3.25 | 2,020 | N4Q | B | 702 | ic50 | = | 3,500 | nM | -5.455932 | BindingDB | IC50=3500nM | P47895,P47895 | Aldehyde dehydrogenase family 1 member A3,Aldehyde dehydrogenase family 1 member A3 | COc1ccc(-c2cn3cc(-c4cc(OC)cc(OC)c4)ccc3n2)cc1 | 360.413 | 4.6941 | 44.99 | 5 | 27 | 0 | 5 | 0.517701 |
6te6 | 1.98 | 2,019 | N4W | A | 401 | ic50 | = | 0.27 | uM | -6.568636 | MOAD | ic50=0.27uM | Q8TEK3,Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific,Histone-lysine N-methyltransferase, H3 lysine-79 specific | CS(=O)(=O)c1ccc(N[C@@H](c2cccc(Cl)c2)c2ccccn2)c(Nc2ncccn2)c1 | 465.966 | 4.8736 | 96.87 | 7 | 32 | 2 | 7 | 0.401362 |
6te6 | 1.98 | 2,019 | N4W | B | 401 | ic50 | = | 0.27 | uM | -6.568636 | MOAD | ic50=0.27uM | Q8TEK3,Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific,Histone-lysine N-methyltransferase, H3 lysine-79 specific | CS(=O)(=O)c1ccc(N[C@@H](c2cccc(Cl)c2)c2ccccn2)c(Nc2ncccn2)c1 | 465.966 | 4.8736 | 96.87 | 7 | 32 | 2 | 7 | 0.401362 |
6tel | 2.19 | 2,019 | N4Z | A | 401 | ic50 | = | 0.00011 | uM | -9.958607 | MOAD | ic50=0.00011uM | Q8TEK3,Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific,Histone-lysine N-methyltransferase, H3 lysine-79 specific | COc1nc(Nc2cc(S(C)(=O)=O)ccc2N[C@@H](c2cccc3c2OC(F)(F)O3)c2ncccc2Cl)nc(N2CC[NH2+]CC2)n1 | 662.099 | 2.9821 | 157.3 | 9 | 45 | 3 | 12 | 0.241309 |
6tel | 2.19 | 2,019 | N4Z | B | 401 | ic50 | = | 0.00011 | uM | -9.958607 | MOAD | ic50=0.00011uM | Q8TEK3,Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific,Histone-lysine N-methyltransferase, H3 lysine-79 specific | COc1nc(Nc2cc(S(C)(=O)=O)ccc2N[C@@H](c2cccc3c2OC(F)(F)O3)c2ncccc2Cl)nc(N2CC[NH2+]CC2)n1 | 662.099 | 2.9821 | 157.3 | 9 | 45 | 3 | 12 | 0.241309 |
6ten | 2.21 | 2,019 | N5K | A | 401 | ic50 | = | 0.00017 | uM | -9.769551 | MOAD | ic50=0.00017uM | Q8TEK3,Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific,Histone-lysine N-methyltransferase, H3 lysine-79 specific | COc1nc(N)nc(Nc2cc(S(N)(=O)=O)ccc2N[C@@H](c2cccc3c2OC(F)(F)O3)c2ncccc2Cl)n1 | 592.972 | 3.4248 | 189.49 | 8 | 40 | 4 | 12 | 0.233447 |
6ten | 2.21 | 2,019 | N5K | B | 401 | ic50 | = | 0.00017 | uM | -9.769551 | MOAD | ic50=0.00017uM | Q8TEK3,Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific,Histone-lysine N-methyltransferase, H3 lysine-79 specific | COc1nc(N)nc(Nc2cc(S(N)(=O)=O)ccc2N[C@@H](c2cccc3c2OC(F)(F)O3)c2ncccc2Cl)n1 | 592.972 | 3.4248 | 189.49 | 8 | 40 | 4 | 12 | 0.233447 |
6tew | 1.082 | 2,020 | N5Q | A | 401 | ki | = | 86 | nM | -7.065502 | BindingDB | Ki=86nM | P19784 | Casein kinase II subunit alpha' | O=C([O-])c1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1O | 361.402 | 3.776 | 85.28 | 4 | 26 | 2 | 6 | 0.577774 |
6tfb | 1.68 | 2,020 | N6W | A | 203 | kd | = | 17 | uM | -4.769551 | MOAD | Kd=17.0uM | Q61091 | Frizzled-8 | NC(=O)N1c2ccccc2C=Cc2ccccc21 | 236.274 | 3.3872 | 46.33 | 0 | 18 | 1 | 1 | 0.748363 |
6tfb | 1.68 | 2,020 | N6W | B | 202 | kd | = | 17 | uM | -4.769551 | MOAD | Kd=17.0uM | Q61091 | Frizzled-8 | NC(=O)N1c2ccccc2C=Cc2ccccc21 | 236.274 | 3.3872 | 46.33 | 0 | 18 | 1 | 1 | 0.748363 |
6tfq | 2.05 | 2,020 | N72 | A | 602 | kd | = | 2.1 | nM | -8.677781 | MOAD | Kd=2.1nM | O50271 | ABC transporter substrate-binding protein | O=C([O-])CC[C@@H]([NH2+]CC(=O)[C@H](O)[C@H](O)[C@@H](O)CO)C(=O)[O-] | 308.263 | -7.1575 | 194.86 | 11 | 21 | 5 | 9 | 0.246109 |
6tfq | 2.05 | 2,020 | N72 | B | 602 | kd | = | 2.1 | nM | -8.677781 | MOAD | Kd=2.1nM | O50271 | ABC transporter substrate-binding protein | O=C([O-])CC[C@@H]([NH2+]CC(=O)[C@H](O)[C@H](O)[C@@H](O)CO)C(=O)[O-] | 308.263 | -7.1575 | 194.86 | 11 | 21 | 5 | 9 | 0.246109 |
6tfs | 2.0 | 2,020 | N7T | A | 601 | kd | = | 29.2 | nM | -7.534617 | MOAD | Kd=29.2nM | O50271 | ABC transporter substrate-binding protein | O=C([O-])CC[C@H]([NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-] | 308.263 | -7.1575 | 194.86 | 11 | 21 | 5 | 9 | 0.246109 |
6tfs | 2.0 | 2,020 | N7T | B | 601 | kd | = | 29.2 | nM | -7.534617 | MOAD | Kd=29.2nM | O50271 | ABC transporter substrate-binding protein | O=C([O-])CC[C@H]([NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-] | 308.263 | -7.1575 | 194.86 | 11 | 21 | 5 | 9 | 0.246109 |
6tfx | 1.56 | 2,020 | N72 | A | 601 | kd | = | 2.1 | nM | -8.677781 | MOAD | Kd=2.1nM | O50271 | ABC transporter substrate-binding protein | O=C([O-])CC[C@@H]([NH2+]CC(=O)[C@H](O)[C@H](O)[C@@H](O)CO)C(=O)[O-] | 308.263 | -7.1575 | 194.86 | 11 | 21 | 5 | 9 | 0.246109 |
6tfx | 1.56 | 2,020 | N72 | B | 601 | kd | = | 2.1 | nM | -8.677781 | MOAD | Kd=2.1nM | O50271 | ABC transporter substrate-binding protein | O=C([O-])CC[C@@H]([NH2+]CC(=O)[C@H](O)[C@H](O)[C@@H](O)CO)C(=O)[O-] | 308.263 | -7.1575 | 194.86 | 11 | 21 | 5 | 9 | 0.246109 |
6tg2 | 2.21 | 2,020 | N72 | A | 401 | kd | = | 3.9 | uM | -5.408935 | MOAD | Kd=3.9uM | Q44384,Q44384 | MotA,MotA | O=C([O-])CC[C@H]([NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-] | 308.263 | -7.1575 | 194.86 | 11 | 21 | 5 | 9 | 0.246109 |
6tg2 | 2.21 | 2,020 | N72 | B | 401 | kd | = | 3.9 | uM | -5.408935 | MOAD | Kd=3.9uM | Q44384 | MotA | O=C([O-])CC[C@H]([NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-] | 308.263 | -7.1575 | 194.86 | 11 | 21 | 5 | 9 | 0.246109 |
6tg2 | 2.21 | 2,020 | N72 | C | 401 | kd | = | 3.9 | uM | -5.408935 | MOAD | Kd=3.9uM | Q44384 | MotA | O=C([O-])CC[C@H]([NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-] | 308.263 | -7.1575 | 194.86 | 11 | 21 | 5 | 9 | 0.246109 |
6tg2 | 2.21 | 2,020 | N72 | D | 401 | kd | = | 3.9 | uM | -5.408935 | MOAD | Kd=3.9uM | Q44384 | MotA | O=C([O-])CC[C@H]([NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-] | 308.263 | -7.1575 | 194.86 | 11 | 21 | 5 | 9 | 0.246109 |
6tg3 | 1.85 | 2,020 | N7T | A | 401 | kd | = | 10,815 | nM | -4.965973 | MOAD | Kd=10815.0nM | Q44384 | MotA | O=C([O-])CC[C@H]([NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-] | 308.263 | -7.1575 | 194.86 | 11 | 21 | 5 | 9 | 0.246109 |
6tg3 | 1.85 | 2,020 | N7T | B | 401 | kd | = | 10,815 | nM | -4.965973 | MOAD | Kd=10815.0nM | Q44384 | MotA | O=C([O-])CC[C@H]([NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-] | 308.263 | -7.1575 | 194.86 | 11 | 21 | 5 | 9 | 0.246109 |
6tg3 | 1.85 | 2,020 | N7T | C | 401 | kd | = | 10,815 | nM | -4.965973 | MOAD | Kd=10815.0nM | Q44384,Q44384 | MotA,MotA | O=C([O-])CC[C@H]([NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-] | 308.263 | -7.1575 | 194.86 | 11 | 21 | 5 | 9 | 0.246109 |
6tg3 | 1.85 | 2,020 | N7T | D | 401 | kd | = | 10,815 | nM | -4.965973 | MOAD | Kd=10815.0nM | Q44384 | MotA | O=C([O-])CC[C@H]([NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-] | 308.263 | -7.1575 | 194.86 | 11 | 21 | 5 | 9 | 0.246109 |
6tgi | 1.6 | 2,020 | N8Z | A | 508 | ki | = | 41 | uM | -4.387216 | MOAD | Ki=41.0uM | Q9K2N0,Q9K2N0 | Vim-1,Vim-1 | CCn1c([S-])nnc1-c1nn(C)c(C)c1Cl | 256.742 | 1.56612 | 48.53 | 2 | 16 | 0 | 6 | 0.765605 |
6tgi | 1.6 | 2,020 | N8Z | B | 508 | ki | = | 41 | uM | -4.387216 | MOAD | Ki=41.0uM | Q9K2N0,Q9K2N0 | Vim-1,Vim-1 | CCn1c([S-])nnc1-c1nn(C)c(C)c1Cl | 256.742 | 1.56612 | 48.53 | 2 | 16 | 0 | 6 | 0.765605 |
6tgu | 0.833 | 2,020 | N92 | A | 401 | ki | = | 206 | nM | -6.686133 | BindingDB | Ki=206nM | P19784 | Casein kinase II subunit alpha' | O=C([O-])c1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1O | 345.787 | 3.2762 | 85.28 | 4 | 23 | 2 | 6 | 0.757572 |
6thp | 2.54 | 2,020 | N9Q | A | 806 | ic50 | = | 1.5 | nM | -8.823909 | BindingDB | IC50=1.5nM | P08473 | Neprilysin | O=C([O-])CCC(=O)N[C@@H](CC(=O)[O-])Cc1ccc(-c2cccc(Cl)c2)cc1 | 387.819 | 0.7044 | 109.36 | 9 | 27 | 1 | 5 | 0.680869 |
6thp | 2.54 | 2,020 | N9Q | B | 806 | ic50 | = | 1.5 | nM | -8.823909 | BindingDB | IC50=1.5nM | P08473 | Neprilysin | O=C([O-])CCC(=O)N[C@@H](CC(=O)[O-])Cc1ccc(-c2cccc(Cl)c2)cc1 | 387.819 | 0.7044 | 109.36 | 9 | 27 | 1 | 5 | 0.680869 |
6thw | 2.44 | 2,020 | NBK | A | 501 | ic50 | = | 0.003 | uM | -8.522879 | MOAD | ic50=0.003uM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | Cc1ncc(-c2nc3c(OC4(C)CC4)nc(Nc4cnn([C@H]5CC[N@H+](C)CC5)c4)nc3cc2F)cn1 | 490.567 | 2.65032 | 107.97 | 6 | 36 | 2 | 9 | 0.424822 |
6thw | 2.44 | 2,020 | NBK | B | 501 | ic50 | = | 0.003 | uM | -8.522879 | MOAD | ic50=0.003uM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | Cc1ncc(-c2nc3c(OC4(C)CC4)nc(Nc4cnn([C@H]5CC[N@H+](C)CC5)c4)nc3cc2F)cn1 | 490.567 | 2.65032 | 107.97 | 6 | 36 | 2 | 9 | 0.424822 |
6thx | 1.99 | 2,020 | N9Z | A | 501 | ic50 | = | 0.002 | uM | -8.69897 | MOAD | ic50=0.002uM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | Cn1cc(Nc2nc(NC3(C)CC3)c3nc(CC#N)ccc3n2)cn1 | 334.387 | 2.53238 | 104.34 | 5 | 25 | 2 | 8 | 0.73845 |
6thx | 1.99 | 2,020 | N9Z | B | 501 | ic50 | = | 0.002 | uM | -8.69897 | MOAD | ic50=0.002uM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | Cn1cc(Nc2nc(NC3(C)CC3)c3nc(CC#N)ccc3n2)cn1 | 334.387 | 2.53238 | 104.34 | 5 | 25 | 2 | 8 | 0.73845 |
6thz | 2.38 | 2,020 | NB5 | A | 501 | ic50 | = | 0.003 | uM | -8.522879 | MOAD | ic50=0.003uM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | Cc1ncc(-c2nc3c(OC4(C)CC4)nc(Nc4cnn([C@H]5CC6(C5)C[N@H+](C)C6)c4)nc3cc2F)cn1 | 502.578 | 2.65032 | 107.97 | 6 | 37 | 2 | 9 | 0.414446 |
6thz | 2.38 | 2,020 | NB5 | B | 501 | ic50 | = | 0.003 | uM | -8.522879 | MOAD | ic50=0.003uM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | Cc1ncc(-c2nc3c(OC4(C)CC4)nc(Nc4cnn([C@H]5CC6(C5)C[N@H+](C)C6)c4)nc3cc2F)cn1 | 502.578 | 2.65032 | 107.97 | 6 | 37 | 2 | 9 | 0.414446 |
6ti8 | 2.32 | 2,020 | NBW | A | 501 | ic50 | = | 0.013 | uM | -7.886057 | MOAD | ic50=0.013uM | Q9NWZ3,Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | CN(C)C(=O)c1ccc2nc(Nc3cnn([C@H]4CC[N@H+](C)CC4)c3)nc(OC3(C)CC3)c2n1 | 451.555 | 1.4476 | 102.5 | 6 | 33 | 2 | 8 | 0.584754 |
6ti8 | 2.32 | 2,020 | NBW | B | 501 | ic50 | = | 0.013 | uM | -7.886057 | MOAD | ic50=0.013uM | Q9NWZ3,Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | CN(C)C(=O)c1ccc2nc(Nc3cnn([C@H]4CC[N@H+](C)CC4)c3)nc(OC3(C)CC3)c2n1 | 451.555 | 1.4476 | 102.5 | 6 | 33 | 2 | 8 | 0.584754 |
6ti8 | 2.32 | 2,020 | NBW | C | 501 | ic50 | = | 0.013 | uM | -7.886057 | MOAD | ic50=0.013uM | Q9NWZ3,Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | CN(C)C(=O)c1ccc2nc(Nc3cnn([C@H]4CC[N@H+](C)CC4)c3)nc(OC3(C)CC3)c2n1 | 451.555 | 1.4476 | 102.5 | 6 | 33 | 2 | 8 | 0.584754 |
6ti8 | 2.32 | 2,020 | NBW | D | 501 | ic50 | = | 0.013 | uM | -7.886057 | MOAD | ic50=0.013uM | Q9NWZ3,Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | CN(C)C(=O)c1ccc2nc(Nc3cnn([C@H]4CC[N@H+](C)CC4)c3)nc(OC3(C)CC3)c2n1 | 451.555 | 1.4476 | 102.5 | 6 | 33 | 2 | 8 | 0.584754 |
6tim | 2.2 | 1,992 | G3P | B | 300 | ki | = | 0.61 | mM | -3.21467 | MOAD | Ki=0.61mM | P04789,P04789 | TRIOSEPHOSPHATE ISOMERASE,TRIOSEPHOSPHATE ISOMERASE | O=P([O-])([O-])OC[C@@H](O)CO | 170.057 | -2.8151 | 112.88 | 4 | 10 | 2 | 6 | 0.439876 |
6tld | 1.61 | 2,019 | NK5 | A | 504 | kd | = | 4.4 | uM | -5.356547 | MOAD | Kd=4.4uM | A5H660 | Histone deacetylase | O=C(NO)c1cn(-c2ccccc2)nn1 | 204.189 | 0.3863 | 80.04 | 2 | 15 | 2 | 5 | 0.547296 |
6tld | 1.61 | 2,019 | NK5 | B | 504 | kd | = | 4.4 | uM | -5.356547 | MOAD | Kd=4.4uM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | O=C(NO)c1cn(-c2ccccc2)nn1 | 204.189 | 0.3863 | 80.04 | 2 | 15 | 2 | 5 | 0.547296 |
6tld | 1.61 | 2,019 | NK5 | C | 504 | kd | = | 4.4 | uM | -5.356547 | MOAD | Kd=4.4uM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | O=C(NO)c1cn(-c2ccccc2)nn1 | 204.189 | 0.3863 | 80.04 | 2 | 15 | 2 | 5 | 0.547296 |
6tld | 1.61 | 2,019 | NK5 | D | 505 | kd | = | 4.4 | uM | -5.356547 | MOAD | Kd=4.4uM | A5H660 | Histone deacetylase | O=C(NO)c1cn(-c2ccccc2)nn1 | 204.189 | 0.3863 | 80.04 | 2 | 15 | 2 | 5 | 0.547296 |
6tll | 1.88 | 2,020 | TBS | A | 401 | kd | = | 790 | nM | -6.102373 | BindingDB | Ki=400nM,IC50=500nM,Kd=790nM | P68400 | Casein kinase II subunit alpha | Brc1c(Br)c(Br)c2[nH]nnc2c1Br | 434.711 | 4.0079 | 41.57 | 0 | 13 | 1 | 2 | 0.502785 |
6tlm | 2.321 | 2,020 | MJE | A | 601 | ic50 | = | 425 | nM | -6.371611 | MOAD | ic50=425.0nM | P51449 | Nuclear receptor ROR-gamma | Cc1cc2c(s1)c(-c1ccc(C(=O)[O-])cc1)nn2C(=O)c1c(Cl)cccc1Cl | 430.292 | 4.43202 | 75.02 | 3 | 28 | 0 | 6 | 0.482028 |
6tlq | 1.761 | 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 |
6tm9 | 1.07 | 2,020 | 9NW | A | 401 | ic50 | = | 0.23 | uM | -6.638272 | MOAD | ic50=0.23uM | Q9K2N0 | Beta-lactamase class B VIM-2 | O=S(=O)(NCc1n[nH]nc1C[NH2+]C1CCCCC1)c1cc(Cl)ccc1Cl | 419.358 | 1.9861 | 104.35 | 7 | 26 | 3 | 4 | 0.638495 |
6tmc | 1.4 | 2,020 | NL5 | A | 401 | ic50 | = | 0.53 | uM | -6.275724 | MOAD | ic50=0.53uM | Q9K2N0 | Beta-lactamase class B VIM-2 | CC(C)OCc1[nH]nnc1CCS(=O)(=O)c1ccccc1 | 309.391 | 1.7461 | 84.94 | 7 | 21 | 1 | 5 | 0.841886 |
6tn8 | 1.63 | 2,019 | 5U6 | A | 505 | ic50 | = | 5,090 | nM | -5.293282 | BindingDB | IC50=5090nM | Q04771 | Activin receptor type I | COc1cc(-c2cn(C)c(=O)c3cnccc23)c(OC)cc1C[NH+](C)C | 354.43 | 1.2622 | 57.79 | 5 | 26 | 1 | 5 | 0.749548 |
6tn9 | 2.6 | 2,020 | NN5 | A | 901 | ic50 | = | 825 | nM | -6.083546 | BindingDB | IC50=825nM | P33981 | Dual specificity protein kinase TTK | Cc1cc(-c2ccc3nc(Nc4ccc(C(=O)N5CCOCC5)cc4)nn3c2)cc(C)c1O | 443.507 | 3.93474 | 91.99 | 4 | 33 | 2 | 7 | 0.496532 |
6tnb | 2.65 | 2,020 | 8QW | A | 901 | ic50 | <= | 1 | nM | -9 | BindingDB | IC50=<1.000nM | P33981 | Dual specificity protein kinase TTK | COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1 | 559.623 | 5.4333 | 114.69 | 8 | 40 | 2 | 8 | 0.260428 |
6tnc | 2.3 | 2,020 | O23 | A | 901 | ic50 | = | 17 | nM | -7.769551 | MOAD | ic50=17.0nM | P33981 | Dual specificity protein kinase TTK | O=C(NC1CC1)c1ccc(-c2cnc3c(NCc4cccs4)nccn23)cc1 | 389.484 | 3.9621 | 71.32 | 6 | 28 | 2 | 6 | 0.523571 |
6tnd | 2.58 | 2,020 | 8RH | A | 901 | ic50 | = | 1 | nM | -9 | BindingDB | IC50=1.000000nM | P33981 | Dual specificity protein kinase TTK | COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F | 561.511 | 6.04032 | 89.78 | 9 | 40 | 2 | 7 | 0.242388 |
6tnr | 1.9 | 2,020 | NQ2 | A | 4000 | ic50 | = | 0 | M | -8 | MOAD | ic50=1e-08M | O35904 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | COc1ncc(-c2cc3c(c(OCC[N@H+]4CC[C@H](C(C)(C)O)CC4)c2)COC3)cc1NS(C)(=O)=O | 506.645 | 1.6035 | 111.42 | 9 | 35 | 3 | 7 | 0.473791 |
6tns | 2.4 | 2,020 | NQ5 | A | 4000 | ic50 | = | 0 | M | -8 | MOAD | ic50=1e-08M | O35904 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OC[C@H]4C[N@@H+](C5COC5)CCO4)c2)COC3)cnc1OC | 536.627 | 0.2368 | 118.88 | 11 | 37 | 2 | 9 | 0.416257 |
6to2 | 2.0 | 2,020 | NQ8 | A | 502 | kd | = | 20 | nM | -7.69897 | MOAD | Kd=20.0nM | Q5YNS8,Q5YNS8 | Cytochrome P450 monooxygenase,Cytochrome P450 monooxygenase | C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(=O)CC[C@]3(C)[C@H]1CC2 | 274.448 | 4.9883 | 17.07 | 0 | 20 | 0 | 1 | 0.608038 |
6to2 | 2.0 | 2,020 | NQ8 | B | 502 | kd | = | 20 | nM | -7.69897 | MOAD | Kd=20.0nM | Q5YNS8,Q5YNS8 | Cytochrome P450 monooxygenase,Cytochrome P450 monooxygenase | C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(=O)CC[C@]3(C)[C@H]1CC2 | 274.448 | 4.9883 | 17.07 | 0 | 20 | 0 | 1 | 0.608038 |
6to7 | 2.26 | 2,020 | SUV | A | 401 | ki | = | 0.6 | nM | -9.221849 | BindingDB | IC50=50nM,Ki=0.600000nM | O43613 | Orexin receptor type 1 | Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1 | 450.93 | 4.11132 | 80.29 | 3 | 32 | 0 | 7 | 0.466943 |
6to7 | 2.26 | 2,020 | SUV | B | 401 | ki | = | 0.6 | nM | -9.221849 | BindingDB | IC50=50nM,Ki=0.600000nM | O43613 | Orexin receptor type 1 | Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1 | 450.93 | 4.11132 | 80.29 | 3 | 32 | 0 | 7 | 0.466943 |
6tod | 2.11 | 2,020 | 7MA | A | 401 | ki | = | 900 | nM | -6.045757 | BindingDB | Ki=900nM,IC50=>10000nM | O43613 | Orexin receptor type 1 | CCN(Cc1cccnc1)C(=O)CN(c1ccc(OC)nc1)S(=O)(=O)c1ccccc1C | 454.552 | 3.03762 | 92.7 | 9 | 32 | 0 | 6 | 0.493458 |
6tod | 2.11 | 2,020 | 7MA | B | 401 | ki | = | 900 | nM | -6.045757 | BindingDB | Ki=900nM,IC50=>10000nM | O43613 | Orexin receptor type 1 | CCN(Cc1cccnc1)C(=O)CN(c1ccc(OC)nc1)S(=O)(=O)c1ccccc1C | 454.552 | 3.03762 | 92.7 | 9 | 32 | 0 | 6 | 0.493458 |
6tof | 1.67 | 2,020 | NQE | A | 201 | ic50 | = | 86 | uM | -4.065502 | MOAD | ic50=86.0uM | P41182 | B-cell lymphoma 6 protein | Cn1c(=O)n(C)c2cc(Nc3ncccc3C#N)ccc21 | 279.303 | 1.88728 | 75.64 | 2 | 21 | 1 | 6 | 0.776867 |
6tog | 1.69 | 2,020 | NQH | A | 201 | ic50 | = | 207 | uM | -3.68403 | MOAD | ic50=207.0uM | P41182 | B-cell lymphoma 6 protein | N#Cc1c(NCC2CC2)ccnc1Cl | 207.664 | 2.42858 | 48.71 | 3 | 14 | 1 | 3 | 0.774919 |
6toh | 1.58 | 2,020 | NQK | A | 201 | ic50 | = | 10.5 | uM | -4.978811 | MOAD | ic50=10.5uM | P41182 | B-cell lymphoma 6 protein | Cn1c(=O)n(C)c2cc(Nc3ccnc(Cl)c3C#N)ccc21 | 313.748 | 2.54068 | 75.64 | 2 | 22 | 1 | 6 | 0.737661 |
6toi | 1.58 | 2,020 | NQN | A | 201 | ic50 | = | 1.7 | uM | -5.769551 | MOAD | ic50=1.7uM | P41182 | B-cell lymphoma 6 protein | C[C@@H](O)CCn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21 | 371.828 | 2.77458 | 95.87 | 5 | 26 | 2 | 7 | 0.672142 |
6toj | 1.85 | 2,020 | NQQ | A | 201 | ic50 | = | 0.86 | uM | -6.065502 | MOAD | ic50=0.86uM | P41182 | B-cell lymphoma 6 protein | Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3ccnc(Cl)c3C#N)ccc21 | 385.855 | 3.16468 | 95.87 | 5 | 27 | 2 | 7 | 0.65746 |
6tok | 1.43 | 2,020 | NQT | A | 201 | ic50 | = | 0.26 | uM | -6.585027 | MOAD | ic50=0.26uM | P41182 | B-cell lymphoma 6 protein | Cc1cc(C)n(-c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)n1 | 455.95 | 3.49054 | 102.79 | 6 | 32 | 2 | 9 | 0.461015 |
6tol | 1.64 | 2,020 | NQW | A | 201 | ic50 | = | 0.15 | uM | -6.823909 | MOAD | ic50=0.15uM | P41182 | B-cell lymphoma 6 protein | C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)O1 | 474.993 | 3.3016 | 97.44 | 6 | 33 | 2 | 9 | 0.565248 |
6tom | 1.9 | 2,020 | NQZ | A | 201 | ic50 | = | 0.52 | uM | -6.283997 | MOAD | ic50=0.52uM | P41182 | B-cell lymphoma 6 protein | C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)C1(F)F | 509.001 | 4.4155 | 88.21 | 6 | 35 | 2 | 8 | 0.512376 |
6ton | 2.36 | 2,020 | NR5 | A | 201 | ic50 | = | 0.097 | uM | -7.013228 | MOAD | ic50=0.097uM | P41182 | B-cell lymphoma 6 protein | Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CC(C)(C)OC(C)(C)C4)ncc3Cl)ccc21 | 503.047 | 4.0818 | 97.44 | 6 | 35 | 2 | 9 | 0.523718 |
6too | 1.53 | 2,020 | NR8 | A | 201 | ic50 | = | 5.4 | uM | -5.267606 | MOAD | ic50=5.4uM | P41182 | B-cell lymphoma 6 protein | CC[C@H](O)Cn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21 | 371.828 | 2.77458 | 95.87 | 5 | 26 | 2 | 7 | 0.672142 |
6tos | 2.13 | 2,020 | NRE | A | 401 | ki | = | 2 | nM | -8.69897 | BindingDB | Ki=2.0nM | O43613 | Orexin receptor type 1 | COc1c(F)cccc1C(=O)N1C[C@@H](C)CC[C@H]1CNc1ccc(Br)cn1 | 436.325 | 4.3446 | 54.46 | 5 | 27 | 1 | 4 | 0.757816 |
6tos | 2.13 | 2,020 | NRE | B | 401 | ki | = | 2 | nM | -8.69897 | BindingDB | Ki=2.0nM | O43613 | Orexin receptor type 1 | COc1c(F)cccc1C(=O)N1C[C@@H](C)CC[C@H]1CNc1ccc(Br)cn1 | 436.325 | 4.3446 | 54.46 | 5 | 27 | 1 | 4 | 0.757816 |
6tot | 2.22 | 2,020 | NRK | A | 401 | ki | = | 2.5 | nM | -8.60206 | BindingDB | Ki=2.5nM | O43613 | Orexin receptor type 1 | Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 | 410.424 | 3.74204 | 77 | 6 | 30 | 1 | 5 | 0.669951 |
6tot | 2.22 | 2,020 | NRK | B | 401 | ki | = | 2.5 | nM | -8.60206 | BindingDB | Ki=2.5nM | O43613 | Orexin receptor type 1 | Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 | 410.424 | 3.74204 | 77 | 6 | 30 | 1 | 5 | 0.669951 |
6tp4 | 3.011 | 2,020 | NRZ | A | 401 | ki | = | 6.3 | nM | -8.200659 | BindingDB | IC50=60nM,Ki=6.3nM | O43613 | Orexin receptor type 1 | COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cc(C)cc(C)c2)cc1 | 388.489 | 3.10384 | 75.71 | 5 | 27 | 1 | 4 | 0.853961 |
6tp6 | 2.338 | 2,020 | NT5 | A | 401 | ki | = | 2.5 | nM | -8.60206 | BindingDB | Ki=2.5nM,IC50=16nM | O43613 | Orexin receptor type 1 | Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1 | 420.488 | 4.30582 | 68.21 | 5 | 31 | 0 | 5 | 0.61543 |
6tp6 | 2.338 | 2,020 | NT5 | B | 401 | ki | = | 2.5 | nM | -8.60206 | BindingDB | Ki=2.5nM,IC50=16nM | O43613 | Orexin receptor type 1 | Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1 | 420.488 | 4.30582 | 68.21 | 5 | 31 | 0 | 5 | 0.61543 |
6tpd | 1.99 | 2,020 | QZ8 | A | 1201 | ic50 | = | 2.2 | uM | -5.657577 | MOAD | ic50=2.2uM | O60674 | Tyrosine-protein kinase JAK2 | Cc1[nH]nc2[nH]c(=O)cc(-c3ccccc3)c12 | 225.251 | 2.22662 | 61.54 | 1 | 17 | 2 | 2 | 0.666701 |
6tpf | 2.31 | 2,020 | NTQ | A | 1201 | ic50 | = | 0.0064 | uM | -8.19382 | MOAD | ic50=0.0064uM | P23458 | Tyrosine-protein kinase JAK1 | Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](NC(=O)[C@@H]4CC4(F)F)CC3)c12 | 350.369 | 2.35722 | 90.64 | 3 | 25 | 3 | 3 | 0.793587 |
6tpf | 2.31 | 2,020 | NTQ | B | 1201 | ic50 | = | 0.0064 | uM | -8.19382 | MOAD | ic50=0.0064uM | P23458 | Tyrosine-protein kinase JAK1 | Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](NC(=O)[C@@H]4CC4(F)F)CC3)c12 | 350.369 | 2.35722 | 90.64 | 3 | 25 | 3 | 3 | 0.793587 |
6tq4 | 2.299 | 2,020 | NV8 | A | 401 | ki | = | 79 | nM | -7.102373 | BindingDB | Ki=79nM | O43613 | Orexin receptor type 1 | O=S(=O)(c1ccccc1)N1CCCC12CCN(c1nc3ccccc3o1)CC2 | 397.5 | 3.6515 | 66.65 | 3 | 28 | 0 | 5 | 0.674863 |
6tq4 | 2.299 | 2,020 | NV8 | B | 401 | ki | = | 79 | nM | -7.102373 | BindingDB | Ki=79nM | O43613 | Orexin receptor type 1 | O=S(=O)(c1ccccc1)N1CCCC12CCN(c1nc3ccccc3o1)CC2 | 397.5 | 3.6515 | 66.65 | 3 | 28 | 0 | 5 | 0.674863 |
6tq6 | 2.546 | 2,020 | NVH | A | 401 | ki | = | 16 | nM | -7.79588 | BindingDB | Ki=16nM | O43613 | Orexin receptor type 1 | CS(=O)(=O)c1cncc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ncccc3S2(=O)=O)c1 | 498.464 | 2.6329 | 117.61 | 4 | 33 | 0 | 7 | 0.542756 |
6tq6 | 2.546 | 2,020 | NVH | B | 401 | ki | = | 16 | nM | -7.79588 | BindingDB | Ki=16nM | O43613 | Orexin receptor type 1 | CS(=O)(=O)c1cncc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ncccc3S2(=O)=O)c1 | 498.464 | 2.6329 | 117.61 | 4 | 33 | 0 | 7 | 0.542756 |
6tq7 | 2.6636 | 2,020 | NVK | A | 401 | ki | = | 14 | nM | -7.853872 | BindingDB | IC50=40nM,Ki=14nM | O43613 | Orexin receptor type 1 | Cc1nc2ccc(NC(=O)Nc3ccnc4cccnc34)cc2o1 | 319.324 | 3.72342 | 92.94 | 2 | 24 | 2 | 5 | 0.587087 |
6tq7 | 2.6636 | 2,020 | NVK | A | 402 | ki | = | 14 | nM | -7.853872 | BindingDB | IC50=40nM,Ki=14nM | O43613 | Orexin receptor type 1 | Cc1nc2ccc(NC(=O)Nc3ccnc4cccnc34)cc2o1 | 319.324 | 3.72342 | 92.94 | 2 | 24 | 2 | 5 | 0.587087 |
6tq7 | 2.6636 | 2,020 | NVK | B | 401 | ki | = | 14 | nM | -7.853872 | BindingDB | IC50=40nM,Ki=14nM | O43613 | Orexin receptor type 1 | Cc1nc2ccc(NC(=O)Nc3ccnc4cccnc34)cc2o1 | 319.324 | 3.72342 | 92.94 | 2 | 24 | 2 | 5 | 0.587087 |
6tq7 | 2.6636 | 2,020 | NVK | B | 402 | ki | = | 14 | nM | -7.853872 | BindingDB | IC50=40nM,Ki=14nM | O43613 | Orexin receptor type 1 | Cc1nc2ccc(NC(=O)Nc3ccnc4cccnc34)cc2o1 | 319.324 | 3.72342 | 92.94 | 2 | 24 | 2 | 5 | 0.587087 |
6tq9 | 2.655 | 2,020 | NVN | A | 401 | kd | = | 27 | nM | -7.568636 | BindingDB | Ki=22nM,Kd=27nM | O43613,O43613 | Orexin receptor type 1,Orexin receptor type 1 | Cc1cc(NC(=O)Nc2ccc(N(C)C)cc2)c2cc(F)cc(F)c2n1 | 356.376 | 4.53142 | 57.26 | 3 | 26 | 2 | 3 | 0.724783 |
6tq9 | 2.655 | 2,020 | NVN | A | 402 | kd | = | 27 | nM | -7.568636 | BindingDB | Ki=22nM,Kd=27nM | O43613 | Orexin receptor type 1 | Cc1cc(NC(=O)Nc2ccc(N(C)C)cc2)c2cc(F)cc(F)c2n1 | 356.376 | 4.53142 | 57.26 | 3 | 26 | 2 | 3 | 0.724783 |
6tq9 | 2.655 | 2,020 | NVN | B | 401 | kd | = | 27 | nM | -7.568636 | BindingDB | Ki=22nM,Kd=27nM | O43613,O43613 | Orexin receptor type 1,Orexin receptor type 1 | Cc1cc(NC(=O)Nc2ccc(N(C)C)cc2)c2cc(F)cc(F)c2n1 | 356.376 | 4.53142 | 57.26 | 3 | 26 | 2 | 3 | 0.724783 |
6tr5 | 1.509 | 2,020 | ML1 | A | 501 | ic50 | = | 75 | uM | -4.124939 | MOAD | ic50=75.0uM | Q6P988 | Palmitoleoyl-protein carboxylesterase NOTUM | COc1ccc2[nH]cc(CCNC(C)=O)c2c1 | 232.283 | 1.8551 | 54.12 | 4 | 17 | 2 | 2 | 0.844935 |
6tr6 | 1.35 | 2,020 | ASE | A | 512 | ic50 | = | 94 | uM | -4.026872 | MOAD | ic50=94.0uM | Q6P988 | Palmitoleoyl-protein carboxylesterase NOTUM | CC(=O)NCCc1c[nH]c2ccc(O)cc12 | 218.256 | 1.5521 | 65.12 | 3 | 16 | 3 | 2 | 0.731455 |
6tr7 | 1.47 | 2,020 | HWH | A | 520 | ic50 | = | 37 | uM | -4.431798 | MOAD | ic50=37.0uM | Q6P988 | Palmitoleoyl-protein carboxylesterase NOTUM | CC(=O)NCCc1c[nH]c2ccc(F)cc12 | 220.247 | 1.9856 | 44.89 | 3 | 16 | 2 | 1 | 0.815866 |
6trx | 3.2 | 2,021 | 9XH | A | 902 | ic50 | = | 14 | nM | -7.853872 | BindingDB | IC50=14nM | Q6V1X1 | Dipeptidyl peptidase 8 | [NH3+][C@@H](CC(=O)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1 | 506.597 | 1.3243 | 72.7 | 6 | 37 | 2 | 2 | 0.529647 |
6trx | 3.2 | 2,021 | 9XH | B | 1002 | ic50 | = | 14 | nM | -7.853872 | BindingDB | IC50=14nM | Q6V1X1 | Dipeptidyl peptidase 8 | [NH3+][C@@H](CC(=O)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1 | 506.597 | 1.3243 | 72.7 | 6 | 37 | 2 | 2 | 0.529647 |
6trx | 3.2 | 2,021 | 9XH | C | 902 | ic50 | = | 14 | nM | -7.853872 | BindingDB | IC50=14nM | Q6V1X1 | Dipeptidyl peptidase 8 | [NH3+][C@@H](CC(=O)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1 | 506.597 | 1.3243 | 72.7 | 6 | 37 | 2 | 2 | 0.529647 |
6try | 2.9 | 2,021 | NW8 | A | 702 | ki | = | 8,700 | nM | -5.060481 | BindingDB | IC50=5500nM,Ki=8700nM | P47895,P47895 | Aldehyde dehydrogenase family 1 member A3,Aldehyde dehydrogenase family 1 member A3 | Clc1ccc(-c2cccn3cc(-c4ccccc4)nc23)cc1 | 304.78 | 5.3217 | 17.3 | 2 | 22 | 0 | 2 | 0.489584 |
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