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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3h9k | 2.65 | 2,010 | UFP | A | 400 | ki | = | 14 | nM | -7.853872 | BindingDB | Ki=14nM | P04818,P04818 | Thymidylate synthase,Thymidylate synthase | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1F | 324.157 | -2.8306 | 156.74 | 4 | 21 | 2 | 9 | 0.561025 |
3h9o | 2.3 | 2,009 | 9BD | A | 1 | ic50 | = | 70 | nM | -7.154902 | MOAD | ic50=70.0nM | O15530 | 3-phosphoinositide-dependent protein kinase 1 | COCCOc1cc2ncc3c(N)nc(-n4ccnc4)cc3c2cc1OC | 365.393 | 2.5847 | 97.31 | 6 | 27 | 1 | 8 | 0.414166 |
3h9r | 2.35 | 2,009 | TAK | A | 1 | ic50 | = | 148.1 | nM | -6.829445 | BindingDB | IC50=148.1nM | Q04771 | Activin receptor type-1 | c1cc(-c2cnn3cc(-c4ccc(OCC[NH+]5CCCCC5)cc4)cnc23)ccn1 | 400.506 | 2.9059 | 56.75 | 6 | 30 | 1 | 5 | 0.540756 |
3ha6 | 2.36 | 2,009 | 2JZ | A | 1 | ic50 | = | 2.1 | uM | -5.677781 | MOAD | ic50=2.1uM | O14965 | Serine/threonine-protein kinase 6 | COc1ccc(Nc2nc(NCCc3ccccc3F)nc(Nc3ccc4ncccc4c3)n2)cc1OC | 511.561 | 5.7179 | 106.11 | 10 | 38 | 3 | 9 | 0.217082 |
3ha8 | 2.48 | 2,009 | 5JZ | A | 361 | ec50 | <= | 8 | nM | -8.09691 | BindingDB | EC50=<8nM | Q16539 | Mitogen-activated protein kinase 14 | CCOc1nc(N[C@@H](Cc2ccc3c(c2)COC(C)(C)O3)C(=O)NC)nc(-n2cnc3ccc(C(=O)N4CCCc5ccccc54)cc32)n1 | 662.751 | 4.6165 | 145.62 | 9 | 49 | 2 | 11 | 0.229431 |
3hab | 2.1 | 2,009 | 677 | B | 804 | ic50 | = | 0.0042 | uM | -8.376751 | MOAD | ic50=0.0042uM | P27487 | Dipeptidyl peptidase 4 soluble form | CS(=O)(=O)c1ccc2c(c1)nc1n2C[C@H]([NH3+])[C@@H](c2cc(F)c(F)cc2F)C1 | 396.414 | 1.8075 | 79.6 | 2 | 27 | 1 | 4 | 0.671242 |
3hab | 2.1 | 2,009 | 677 | A | 803 | ic50 | = | 0.0042 | uM | -8.376751 | MOAD | ic50=0.0042uM | P27487 | Dipeptidyl peptidase 4 soluble form | CS(=O)(=O)c1ccc2c(c1)nc1n2C[C@H]([NH3+])[C@@H](c2cc(F)c(F)cc2F)C1 | 396.414 | 1.8075 | 79.6 | 2 | 27 | 1 | 4 | 0.671242 |
3hac | 2.0 | 2,009 | 361 | A | 803 | ic50 | = | 0.0083 | uM | -8.080922 | MOAD | ic50=0.0083uM | P27487 | Dipeptidyl peptidase 4 soluble form | [NH3+][C@H]1Cn2c(nc3cnccc32)C[C@@H]1c1cc(F)c(F)cc1F | 319.31 | 1.799 | 58.35 | 1 | 23 | 1 | 3 | 0.695437 |
3hac | 2.0 | 2,009 | 361 | B | 804 | ic50 | = | 0.0083 | uM | -8.080922 | MOAD | ic50=0.0083uM | P27487 | Dipeptidyl peptidase 4 soluble form | [NH3+][C@H]1Cn2c(nc3cnccc32)C[C@@H]1c1cc(F)c(F)cc1F | 319.31 | 1.799 | 58.35 | 1 | 23 | 1 | 3 | 0.695437 |
3had | 2.0 | 2,000 | NAD | A | 350 | kd | = | 85.5 | uM | -4.068034 | MOAD | Kd=85.5uM | Q16836,Q16836 | PROTEIN (L-3-HYDROXYACYL COA DEHYDROGENASE),PROTEIN (L-3-HYDROXYACYL COA DEHYDROGENASE) | 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 |
3had | 2.0 | 2,000 | NAD | B | 750 | kd | = | 85.5 | uM | -4.068034 | MOAD | Kd=85.5uM | Q16836,Q16836 | PROTEIN (L-3-HYDROXYACYL COA DEHYDROGENASE),PROTEIN (L-3-HYDROXYACYL COA DEHYDROGENASE) | 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 |
3hau | 1.3 | 2,011 | 2NC | A | 0 | kd | = | 0.42 | uM | -6.376751 | MOAD | Kd=0.42uM | P03369,P03369 | HIV-1 protease,HIV-1 protease | CCCC[C@@H](C[NH2+][C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC | 772.006 | -4.636 | 332.16 | 29 | 54 | 12 | 8 | 0.019604 |
3haw | 1.3 | 2,011 | 2NC | B | 0 | kd | = | 1.01 | uM | -5.995679 | MOAD | Kd=1.01uM | P03369,P03369 | [L-Ala51/51']HIV-1 protease,[L-Ala51/51']HIV-1 protease | CCCC[C@@H](C[NH2+][C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC | 772.006 | -4.636 | 332.16 | 29 | 54 | 12 | 8 | 0.019604 |
3hb4 | 2.21 | 2,009 | E2B | X | 700 | ic50 | = | 27 | nM | -7.568636 | BindingDB | IC50=27nM | P14061 | Estradiol 17-beta-dehydrogenase 1 | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](Cc1cccc(C(N)=O)c1)[C@@H]2O | 405.538 | 4.1769 | 83.55 | 3 | 30 | 3 | 3 | 0.71634 |
3hb5 | 2.0 | 2,009 | E2B | X | 700 | ki | = | 0.9 | nM | -9.045757 | MOAD | Ki=0.9nM | P14061 | Estradiol 17-beta-dehydrogenase 1 | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](Cc1cccc(C(N)=O)c1)[C@@H]2O | 405.538 | 4.1769 | 83.55 | 3 | 30 | 3 | 3 | 0.71634 |
3hbo | 1.71 | 2,010 | 2NC | A | 0 | kd | = | 8.2 | uM | -5.086186 | MOAD | Kd=8.2uM | P03369,P03369 | [D-Ala51/51']HIV-1 protease,[D-Ala51/51']HIV-1 protease | CCCC[C@@H](C[NH2+][C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC | 772.006 | -4.636 | 332.16 | 29 | 54 | 12 | 8 | 0.019604 |
3hc5 | 2.6 | 2,009 | 82X | A | 1 | ec50 | = | 63 | nM | -7.200659 | BindingDB | EC50=63nM | Q96RI1 | Bile acid receptor | CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2cc(-c3cccc(C(=O)[O-])c3)sc2c1 | 537.444 | 7.596 | 75.39 | 7 | 36 | 0 | 6 | 0.2138 |
3hc6 | 3.2 | 2,009 | 088 | A | 1 | ec50 | = | 210 | nM | -6.677781 | BindingDB | EC50=210nM | Q96RI1 | Bile acid receptor | CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(ccn2Cc2cccc(C(=O)[O-])c2)c1 | 534.419 | 6.7173 | 80.32 | 8 | 37 | 0 | 6 | 0.220936 |
3hc8 | 1.79 | 2,009 | PD4 | A | 901 | ic50 | = | 2.9 | nM | -8.537602 | MOAD | ic50=2.9nM | null | null | CCCOCCn1c(=O)c(NCC[NH+]2CCOCC2)nc2ccc(-c3ccc(OC)nc3)nc21 | 469.566 | 0.6157 | 104.83 | 11 | 34 | 2 | 9 | 0.393972 |
3hcc | 2.3 | 2,009 | LT3 | A | 2001 | ki | = | 13 | uM | -4.886057 | MOAD | Ki=13.0uM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | [NH3+][C@@H]1[C@@H]2CC[C@H]1c1cccc(C(F)(F)F)c12 | 228.237 | 2.2905 | 27.64 | 0 | 16 | 1 | 0 | 0.705282 |
3hcc | 2.3 | 2,009 | LT3 | B | 2002 | ki | = | 13 | uM | -4.886057 | MOAD | Ki=13.0uM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | [NH3+][C@@H]1[C@@H]2CC[C@H]1c1cccc(C(F)(F)F)c12 | 228.237 | 2.2905 | 27.64 | 0 | 16 | 1 | 0 | 0.705282 |
3hcf | 2.702 | 2,009 | LT5 | A | 1001 | kd | = | 2,400 | nM | -5.619789 | BindingDB | Kd=2400nM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | [NH3+]C[C@H](O)c1cccc(C(F)(F)F)c1 | 206.187 | 0.9807 | 47.87 | 2 | 14 | 2 | 1 | 0.744092 |
3hcf | 2.702 | 2,009 | LT5 | B | 1002 | kd | = | 2,400 | nM | -5.619789 | BindingDB | Kd=2400nM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | [NH3+]C[C@H](O)c1cccc(C(F)(F)F)c1 | 206.187 | 0.9807 | 47.87 | 2 | 14 | 2 | 1 | 0.744092 |
3hdk | 1.8 | 2,010 | 2NC | B | 0 | kd | = | 17.5 | uM | -4.756962 | MOAD | Kd=17.5uM | P03369,P03369 | [Aib51/51']HIV-1 protease,[Aib51/51']HIV-1 protease | CCCC[C@@H](C[NH2+][C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC | 772.006 | -4.636 | 332.16 | 29 | 54 | 12 | 8 | 0.019604 |
3hdm | 2.6 | 2,009 | MMG | A | 500 | ic50 | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1300nM | O00141 | Serine/threonine-protein kinase Sgk1 | O=C([O-])c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1 | 313.336 | 3.2604 | 68.81 | 3 | 24 | 1 | 3 | 0.630955 |
3hdn | 3.1 | 2,009 | GMG | A | 1 | ic50 | = | 880 | nM | -6.055517 | BindingDB | IC50=880nM | O00141 | Serine/threonine-protein kinase Sgk1 | O=C([O-])Cc1ccc(-c2c[nH]c3ncc(-c4ccc5ccccc5c4)cc23)cc1 | 377.423 | 4.3425 | 68.81 | 4 | 29 | 1 | 3 | 0.506424 |
3hdq | 2.36 | 2,009 | GDU | J | 500 | kd | = | 220 | uM | -3.657577 | MOAD | Kd=220.0uM | Q9RYF1 | UDP-galactopyranose mutase | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 564.286 | -6.0577 | 302.65 | 9 | 36 | 7 | 18 | 0.137237 |
3hdq | 2.36 | 2,009 | GDU | I | 500 | kd | = | 220 | uM | -3.657577 | MOAD | Kd=220.0uM | Q9RYF1 | UDP-galactopyranose mutase | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 564.286 | -6.0577 | 302.65 | 9 | 36 | 7 | 18 | 0.137237 |
3hdq | 2.36 | 2,009 | GDU | G | 500 | kd | = | 220 | uM | -3.657577 | MOAD | Kd=220.0uM | Q9RYF1 | UDP-galactopyranose mutase | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 564.286 | -6.0577 | 302.65 | 9 | 36 | 7 | 18 | 0.137237 |
3hdq | 2.36 | 2,009 | GDU | H | 500 | kd | = | 220 | uM | -3.657577 | MOAD | Kd=220.0uM | Q9RYF1 | UDP-galactopyranose mutase | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 564.286 | -6.0577 | 302.65 | 9 | 36 | 7 | 18 | 0.137237 |
3hdq | 2.36 | 2,009 | GDU | E | 500 | kd | = | 220 | uM | -3.657577 | MOAD | Kd=220.0uM | Q9RYF1 | UDP-galactopyranose mutase | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 564.286 | -6.0577 | 302.65 | 9 | 36 | 7 | 18 | 0.137237 |
3hdq | 2.36 | 2,009 | GDU | D | 500 | kd | = | 220 | uM | -3.657577 | MOAD | Kd=220.0uM | Q9RYF1 | UDP-galactopyranose mutase | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 564.286 | -6.0577 | 302.65 | 9 | 36 | 7 | 18 | 0.137237 |
3hdq | 2.36 | 2,009 | GDU | C | 500 | kd | = | 220 | uM | -3.657577 | MOAD | Kd=220.0uM | Q9RYF1 | UDP-galactopyranose mutase | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 564.286 | -6.0577 | 302.65 | 9 | 36 | 7 | 18 | 0.137237 |
3hdq | 2.36 | 2,009 | GDU | B | 500 | kd | = | 220 | uM | -3.657577 | MOAD | Kd=220.0uM | Q9RYF1 | UDP-galactopyranose mutase | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 564.286 | -6.0577 | 302.65 | 9 | 36 | 7 | 18 | 0.137237 |
3hdq | 2.36 | 2,009 | GDU | A | 500 | kd | = | 220 | uM | -3.657577 | MOAD | Kd=220.0uM | Q9RYF1 | UDP-galactopyranose mutase | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 564.286 | -6.0577 | 302.65 | 9 | 36 | 7 | 18 | 0.137237 |
3hdq | 2.36 | 2,009 | GDU | F | 500 | kd | = | 220 | uM | -3.657577 | MOAD | Kd=220.0uM | Q9RYF1 | UDP-galactopyranose mutase | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 564.286 | -6.0577 | 302.65 | 9 | 36 | 7 | 18 | 0.137237 |
3hdy | 2.4 | 2,009 | GDU | I | 500 | kd | = | 66 | uM | -4.180456 | MOAD | Kd=66.0uM | Q9RYF1 | UDP-galactopyranose mutase | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 564.286 | -6.0577 | 302.65 | 9 | 36 | 7 | 18 | 0.137237 |
3hdy | 2.4 | 2,009 | GDU | J | 500 | kd | = | 66 | uM | -4.180456 | MOAD | Kd=66.0uM | Q9RYF1 | UDP-galactopyranose mutase | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 564.286 | -6.0577 | 302.65 | 9 | 36 | 7 | 18 | 0.137237 |
3hdy | 2.4 | 2,009 | GDU | H | 500 | kd | = | 66 | uM | -4.180456 | MOAD | Kd=66.0uM | Q9RYF1 | UDP-galactopyranose mutase | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 564.286 | -6.0577 | 302.65 | 9 | 36 | 7 | 18 | 0.137237 |
3hdy | 2.4 | 2,009 | GDU | G | 500 | kd | = | 66 | uM | -4.180456 | MOAD | Kd=66.0uM | Q9RYF1 | UDP-galactopyranose mutase | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 564.286 | -6.0577 | 302.65 | 9 | 36 | 7 | 18 | 0.137237 |
3hdy | 2.4 | 2,009 | GDU | F | 500 | kd | = | 66 | uM | -4.180456 | MOAD | Kd=66.0uM | Q9RYF1 | UDP-galactopyranose mutase | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 564.286 | -6.0577 | 302.65 | 9 | 36 | 7 | 18 | 0.137237 |
3hdy | 2.4 | 2,009 | GDU | A | 500 | kd | = | 66 | uM | -4.180456 | MOAD | Kd=66.0uM | Q9RYF1 | UDP-galactopyranose mutase | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 564.286 | -6.0577 | 302.65 | 9 | 36 | 7 | 18 | 0.137237 |
3hdy | 2.4 | 2,009 | GDU | B | 500 | kd | = | 66 | uM | -4.180456 | MOAD | Kd=66.0uM | Q9RYF1 | UDP-galactopyranose mutase | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 564.286 | -6.0577 | 302.65 | 9 | 36 | 7 | 18 | 0.137237 |
3hdy | 2.4 | 2,009 | GDU | C | 500 | kd | = | 66 | uM | -4.180456 | MOAD | Kd=66.0uM | Q9RYF1 | UDP-galactopyranose mutase | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 564.286 | -6.0577 | 302.65 | 9 | 36 | 7 | 18 | 0.137237 |
3hdy | 2.4 | 2,009 | GDU | D | 500 | kd | = | 66 | uM | -4.180456 | MOAD | Kd=66.0uM | Q9RYF1 | UDP-galactopyranose mutase | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 564.286 | -6.0577 | 302.65 | 9 | 36 | 7 | 18 | 0.137237 |
3hdy | 2.4 | 2,009 | GDU | E | 500 | kd | = | 66 | uM | -4.180456 | MOAD | Kd=66.0uM | Q9RYF1 | UDP-galactopyranose mutase | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 564.286 | -6.0577 | 302.65 | 9 | 36 | 7 | 18 | 0.137237 |
3hdz | 1.8 | 2,009 | PD6 | A | 400 | ic50 | = | 51 | nM | -7.29243 | MOAD | ic50=51.0nM | null | null | CCCCn1ccc(=O)c2c(N)nc(-c3ccccc3)cc21 | 293.37 | 3.4458 | 60.91 | 4 | 22 | 1 | 4 | 0.80116 |
3hec | 2.5 | 2,009 | STI | A | 1 | kd | = | 34 | uM | -4.468521 | MOAD | Kd=34.0uM | Q16539 | Mitogen-activated protein kinase 14 | Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | 494.623 | 3.17322 | 87.48 | 7 | 37 | 3 | 6 | 0.365917 |
3heg | 2.2 | 2,009 | BAX | A | 1 | kd | = | 0.18 | uM | -6.744727 | MOAD | Kd=0.18uM | Q16539 | Mitogen-activated protein kinase 14 | CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 | 464.831 | 5.5497 | 92.35 | 5 | 32 | 3 | 4 | 0.46134 |
3hek | 1.95 | 2,009 | BD0 | B | 901 | ki | = | 5.4 | nM | -8.267606 | MOAD | Ki=5.4nM | P07900 | Heat shock protein HSP 90-alpha | O=C(c1cc(Cl)c(O)cc1O)N1CCC[C@@H]1c1ccc(C[N@H+]2CCC(F)(F)C2)cc1 | 437.894 | 3.1524 | 65.21 | 4 | 30 | 3 | 3 | 0.688138 |
3hek | 1.95 | 2,009 | BD0 | A | 901 | ki | = | 5.4 | nM | -8.267606 | MOAD | Ki=5.4nM | P07900 | Heat shock protein HSP 90-alpha | O=C(c1cc(Cl)c(O)cc1O)N1CCC[C@@H]1c1ccc(C[N@H+]2CCC(F)(F)C2)cc1 | 437.894 | 3.1524 | 65.21 | 4 | 30 | 3 | 3 | 0.688138 |
3hf6 | 1.8 | 2,009 | LX0 | A | 401 | ic50 | = | 0.026 | uM | -7.585027 | MOAD | ic50=0.026uM | P17752 | Tryptophan 5-hydroxylase 1 | C[C@@H](Nc1nc(N)nc(-c2ccc(C[C@H]([NH3+])C(=O)[O-])cc2)n1)c1ccc2ccccc2c1 | 428.496 | 1.35 | 144.49 | 7 | 32 | 3 | 7 | 0.402794 |
3hf8 | 1.85 | 2,010 | ML0 | A | 401 | ki | = | 0.31 | uM | -6.508638 | MOAD | Ki=0.31uM | P17752 | Tryptophan 5-hydroxylase 1 | Nc1nc(O[C@H](c2ccc(-c3cccc(F)c3)cc2)C(F)(F)F)cc(-c2ccc(C[C@H]([NH3+])C(=O)[O-])cc2)n1 | 526.49 | 3.1172 | 128.8 | 8 | 38 | 2 | 6 | 0.339687 |
3hfb | 1.92 | 2,010 | ML4 | A | 401 | ki | = | 0.03 | uM | -7.522879 | MOAD | Ki=0.03uM | P17752 | Tryptophan 5-hydroxylase 1 | Cc1ccccc1-c1ccccc1CNc1cnc(-c2ccc(C[C@H]([NH3+])C(=O)[O-])cc2)cn1 | 438.531 | 2.63402 | 105.58 | 8 | 33 | 2 | 5 | 0.439954 |
3hfg | 2.3 | 2,009 | 17R | D | 1 | ic50 | = | 10 | nM | -8 | MOAD | ic50=10.0nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(-n2cncn2)c1 | 469.464 | 3.3246 | 71.33 | 4 | 32 | 0 | 6 | 0.548594 |
3hfg | 2.3 | 2,009 | 17R | B | 1 | ic50 | = | 10 | nM | -8 | MOAD | ic50=10.0nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(-n2cncn2)c1 | 469.464 | 3.3246 | 71.33 | 4 | 32 | 0 | 6 | 0.548594 |
3hfg | 2.3 | 2,009 | 17R | A | 1 | ic50 | = | 10 | nM | -8 | MOAD | ic50=10.0nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(-n2cncn2)c1 | 469.464 | 3.3246 | 71.33 | 4 | 32 | 0 | 6 | 0.548594 |
3hfg | 2.3 | 2,009 | 17R | C | 1 | ic50 | = | 10 | nM | -8 | MOAD | ic50=10.0nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(-n2cncn2)c1 | 469.464 | 3.3246 | 71.33 | 4 | 32 | 0 | 6 | 0.548594 |
3hfj | 2.02 | 2,009 | DZ9 | A | 202 | ic50 | = | 36 | uM | -4.443697 | MOAD | ic50=36.0uM | Q6HT60,Q6HT60 | Nicotinate (Nicotinamide) nucleotide adenylyltransferase,Nicotinate (Nicotinamide) nucleotide adenylyltransferase | Nc1c(C(=O)Nc2cccc(F)c2)sc2nc(-c3cccs3)ccc12 | 369.446 | 4.9984 | 68.01 | 3 | 25 | 2 | 5 | 0.53398 |
3hgm | 1.9 | 2,010 | ATP | B | 148 | kd | = | 0.8 | uM | -6.09691 | MOAD | Kd=0.8uM | E1VBK4,E1VBK4,E1VBK4 | Universal Stress Protein TeaD,Universal Stress Protein TeaD,Universal Stress Protein TeaD | 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 |
3hgm | 1.9 | 2,010 | ATP | C | 148 | kd | = | 0.8 | uM | -6.09691 | MOAD | Kd=0.8uM | E1VBK4,E1VBK4 | Universal Stress Protein TeaD,Universal Stress Protein TeaD | 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 |
3hgm | 1.9 | 2,010 | ATP | D | 148 | kd | = | 0.8 | uM | -6.09691 | MOAD | Kd=0.8uM | E1VBK4,E1VBK4 | Universal Stress Protein TeaD,Universal Stress Protein TeaD | 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 |
3hgm | 1.9 | 2,010 | ATP | A | 148 | kd | = | 0.8 | uM | -6.09691 | MOAD | Kd=0.8uM | E1VBK4,E1VBK4,E1VBK4 | Universal Stress Protein TeaD,Universal Stress Protein TeaD,Universal Stress Protein TeaD | 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 |
3hhk | 1.7 | 2,009 | 77Z | A | 564 | ic50 | = | 6 | nM | -8.221849 | MOAD | ic50=6.0nM | Q99AU2 | HCV NS5 polymerase | CC(C)CCN1C(=O)[C@H]([C@@H]2Nc3ccc(OCC(N)=O)cc3S(=O)(=O)N2)C(=O)c2ccccc21 | 486.55 | 1.4724 | 147.9 | 7 | 34 | 3 | 7 | 0.502058 |
3hhk | 1.7 | 2,009 | 77Z | B | 564 | ic50 | = | 6 | nM | -8.221849 | MOAD | ic50=6.0nM | Q99AU2 | HCV NS5 polymerase | CC(C)CCN1C(=O)[C@H]([C@@H]2Nc3ccc(OCC(N)=O)cc3S(=O)(=O)N2)C(=O)c2ccccc21 | 486.55 | 1.4724 | 147.9 | 7 | 34 | 3 | 7 | 0.502058 |
3hhm | 2.8 | 2,009 | KWT | A | 1833 | kd | = | 5.4 | nM | -8.267606 | BindingDB | IC50=12nM,Kd=5.4nM,Ki=120nM | P42336 | Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O | 428.437 | 2.5364 | 109.11 | 3 | 31 | 0 | 8 | 0.675924 |
3hhu | 1.59 | 2,009 | 819 | B | 501 | ic50 | = | 41 | nM | -7.387216 | MOAD | ic50=41.0nM | P07900 | Heat shock protein HSP 90-alpha | CCOC(=O)NCc1ccc(-n2c([S-])nnc2-c2cc(C(C)C)c(O)cc2O)cc1 | 427.506 | 3.6208 | 109.5 | 6 | 30 | 3 | 8 | 0.515518 |
3hhu | 1.59 | 2,009 | 819 | A | 500 | ic50 | = | 41 | nM | -7.387216 | MOAD | ic50=41.0nM | P07900 | Heat shock protein HSP 90-alpha | CCOC(=O)NCc1ccc(-n2c([S-])nnc2-c2cc(C(C)C)c(O)cc2O)cc1 | 427.506 | 3.6208 | 109.5 | 6 | 30 | 3 | 8 | 0.515518 |
3hhx | 2.0 | 2,010 | PYG | A | 283 | ki | = | 4.5 | uM | -5.346787 | MOAD | Ki=4.5uM | P95607 | Catechol 1,2-dioxygenase | Oc1cccc(O)c1O | 126.111 | 0.8034 | 60.69 | 0 | 9 | 3 | 3 | 0.450466 |
3hhy | 1.55 | 2,010 | CAQ | A | 282 | ki | = | 3 | uM | -5.522879 | MOAD | Ki=3.0uM | P95607 | Catechol 1,2-dioxygenase | Oc1ccccc1O | 110.112 | 1.0978 | 40.46 | 0 | 8 | 2 | 2 | 0.490728 |
3hig | 2.09 | 2,009 | BRN | B | 901 | ki | = | 13 | nM | -7.886057 | MOAD | Ki=13.0nM | P19801,P19801 | Amiloride-sensitive amine oxidase,Amiloride-sensitive amine oxidase | NC(=[NH2+])c1ccc(N=NNc2ccc(C(N)=[NH2+])cc2)cc1 | 283.339 | -1.2738 | 139.97 | 5 | 21 | 5 | 2 | 0.202037 |
3hig | 2.09 | 2,009 | BRN | A | 901 | ki | = | 13 | nM | -7.886057 | MOAD | Ki=13.0nM | P19801,P19801 | Amiloride-sensitive amine oxidase,Amiloride-sensitive amine oxidase | NC(=[NH2+])c1ccc(N=NNc2ccc(C(N)=[NH2+])cc2)cc1 | 283.339 | -1.2738 | 139.97 | 5 | 21 | 5 | 2 | 0.202037 |
3hii | 2.149 | 2,009 | PNT | B | 901 | ki | = | 290 | nM | -6.537602 | MOAD | Ki=290.0nM | P19801,P19801 | Amiloride-sensitive amine oxidase,Amiloride-sensitive amine oxidase | NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(N)=[NH2+])cc2)cc1 | 342.443 | -0.7565 | 121.68 | 10 | 25 | 4 | 2 | 0.257572 |
3hii | 2.149 | 2,009 | PNT | A | 901 | ki | = | 290 | nM | -6.537602 | MOAD | Ki=290.0nM | P19801,P19801 | Amiloride-sensitive amine oxidase,Amiloride-sensitive amine oxidase | NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(N)=[NH2+])cc2)cc1 | 342.443 | -0.7565 | 121.68 | 10 | 25 | 4 | 2 | 0.257572 |
3hik | 1.77 | 2,009 | ACE-TPO | B | 0-5 | kd | = | 0.445 | uM | -6.35164 | MOAD | Kd=0.445uM | P53350 | Serine/threonine-protein kinase PLK1 | CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)[O-])[C@@H](C)OP(=O)([O-])[O-] | 672.609 | -5.0756 | 298.17 | 17 | 46 | 6 | 13 | 0.084553 |
3hit | 2.29 | 2,009 | DYN | A | 260 | ki | = | 6.4 | nM | -8.19382 | MOAD | Ki=6.4nM | Q2QEH4 | Vacuolar saporin | CO[C@@H]1[C@H](O[P@](=O)([O-])OCCCCO)[C@@H](CO[P@@](=O)([O-])O[C@H]2C[N@H+](Cc3c[nH]c4c(N)ncnc34)C[C@@H]2CO[P@@](=O)([O-])OCCCO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21 | 910.665 | -3.4205 | 396.31 | 23 | 60 | 7 | 24 | 0.028133 |
3hit | 2.29 | 2,009 | DYN | B | 260 | ki | = | 6.4 | nM | -8.19382 | MOAD | Ki=6.4nM | Q2QEH4 | Vacuolar saporin | CO[C@@H]1[C@H](O[P@](=O)([O-])OCCCCO)[C@@H](CO[P@@](=O)([O-])O[C@H]2C[N@H+](Cc3c[nH]c4c(N)ncnc34)C[C@@H]2CO[P@@](=O)([O-])OCCCO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21 | 910.665 | -3.4205 | 396.31 | 23 | 60 | 7 | 24 | 0.028133 |
3hiv | 2.14 | 2,009 | TXN | A | 260 | ki | = | 7.5 | nM | -8.124939 | MOAD | Ki=7.5nM | Q2QEH4 | Vacuolar saporin | CO[C@@H]1[C@H](O[P@@](=O)([O-])OC[C@H]2C[N@H+](Cc3c[nH]c4c(N)ncnc34)C[C@@H]2O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)nc(N)[nH]c43)[C@H](OC)[C@@H]2O[P@](=O)([O-])OCCCO)[C@@H](CO)O[C@H]1N1CN=C2C(=O)N=C(N)[NH+]=C21 | 1,118.822 | -8.0441 | 499.79 | 23 | 75 | 9 | 30 | 0.024598 |
3hiv | 2.14 | 2,009 | TXN | B | 260 | ki | = | 7.5 | nM | -8.124939 | MOAD | Ki=7.5nM | Q2QEH4 | Vacuolar saporin | CO[C@@H]1[C@H](O[P@@](=O)([O-])OC[C@H]2C[N@H+](Cc3c[nH]c4c(N)ncnc34)C[C@@H]2O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)nc(N)[nH]c43)[C@H](OC)[C@@H]2O[P@](=O)([O-])OCCCO)[C@@H](CO)O[C@H]1N1CN=C2C(=O)N=C(N)[NH+]=C21 | 1,118.822 | -8.0441 | 499.79 | 23 | 75 | 9 | 30 | 0.024598 |
3hiw | 1.8 | 2,009 | C2X | B | 260 | ki | = | 3.9 | nM | -8.408935 | MOAD | Ki=3.9nM | Q2QEH4,Q2QEH4 | Vacuolar saporin,Vacuolar saporin | CO[C@@H]1[C@@H]2O[P@](=O)([O-])ONOCCCCCCO[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(=O)nc(N)[nH]c54)[C@H](OC)[C@@H]3O[P@@](=O)([O-])OC[C@H]3C[N@@H+](Cc4c[nH]c5c(N)ncnc45)C[C@@H]3O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(=O)nc(N)[nH]c54)[C@H](OC)[C@@H]3O[P@@](=O)([O-])OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21 | 1,594.093 | -4.8625 | 690.42 | 8 | 106 | 9 | 46 | 0.064428 |
3hiw | 1.8 | 2,009 | C2X | A | 260 | ki | = | 3.9 | nM | -8.408935 | MOAD | Ki=3.9nM | Q2QEH4,Q2QEH4 | Vacuolar saporin,Vacuolar saporin | CO[C@@H]1[C@@H]2O[P@@](=O)([O-])ONOCCCCCCO[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(=O)nc(N)[nH]c54)[C@H](OC)[C@@H]3O[P@@](=O)([O-])OC[C@H]3C[N@@H+](Cc4c[nH]c5c(N)ncnc45)C[C@@H]3O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(=O)nc(N)[nH]c54)[C@H](OC)[C@@H]3O[P@@](=O)([O-])OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21 | 1,594.093 | -4.8625 | 690.42 | 8 | 106 | 9 | 46 | 0.064428 |
3hj8 | 2.4 | 2,010 | 4CL | A | 282 | ki | = | 1.5 | uM | -5.823909 | MOAD | Ki=1.5uM | P95607 | Catechol 1,2-dioxygenase | Oc1ccc(Cl)cc1O | 144.557 | 1.7512 | 40.46 | 0 | 9 | 2 | 2 | 0.544969 |
3hjo | 1.95 | 2,009 | EAA | A | 211 | ic50 | = | 26,000 | nM | -4.585027 | BindingDB | IC50=2.6e+4nM | P09211 | Glutathione S-transferase P | C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl | 302.133 | 2.271 | 66.43 | 6 | 19 | 0 | 4 | 0.597004 |
3hjo | 1.95 | 2,009 | EAA | B | 211 | ic50 | = | 26,000 | nM | -4.585027 | BindingDB | IC50=2.6e+4nM | P09211 | Glutathione S-transferase P | C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl | 302.133 | 2.271 | 66.43 | 6 | 19 | 0 | 4 | 0.597004 |
3hjq | 2.0 | 2,010 | MBD | A | 283 | ki | = | 6.5 | uM | -5.187087 | MOAD | Ki=6.5uM | P95607 | Catechol 1,2-dioxygenase | Cc1cccc(O)c1O | 124.139 | 1.40622 | 40.46 | 0 | 9 | 2 | 2 | 0.513122 |
3hjs | 1.8 | 2,010 | MCT | A | 283 | ki | = | 4 | uM | -5.39794 | MOAD | Ki=4.0uM | P95607 | Catechol 1,2-dioxygenase | Cc1ccc(O)c(O)c1 | 124.139 | 1.40622 | 40.46 | 0 | 9 | 2 | 2 | 0.513122 |
3hk1 | 1.7 | 2,009 | B64 | A | 132 | ki | = | 0.67 | uM | -6.173925 | MOAD | Ki=0.67uM | P04117 | Fatty acid-binding protein, adipocyte | COC(=O)c1sc(-c2cccs2)cc1NC(=O)C=CC(=O)[O-] | 336.37 | 1.5078 | 95.53 | 5 | 22 | 1 | 7 | 0.659399 |
3hkp | 1.85 | 2,010 | DHB | A | 282 | ki | = | 310 | uM | -3.508638 | MOAD | Ki=310.0uM | P95607 | Catechol 1,2-dioxygenase | O=C([O-])c1ccc(O)c(O)c1 | 153.113 | -0.5387 | 80.59 | 1 | 11 | 2 | 4 | 0.53079 |
3hkq | 1.7 | 2,009 | 1SD | A | 300 | ki | = | 4,550 | nM | -5.341989 | BindingDB | Ki=4550nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 243.237 | -3.9252 | 150.31 | 2 | 15 | 5 | 7 | 0.332065 |
3hku | 1.8 | 2,009 | TOR | A | 300 | kd | = | 290 | nM | -6.537602 | BindingDB | Ki=10nM,Kd=290nM,IC50=5nM | P00918 | Carbonic anhydrase 2 | CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 | 339.366 | -0.3954 | 115.54 | 3 | 22 | 1 | 8 | 0.738617 |
3hkw | 1.55 | 2,010 | IX6 | A | 579 | kd | = | 80 | nM | -7.09691 | MOAD | Kd=80.0nM | P26664 | NS5B RNA-dependent RNA polymerase | C=C(C)COc1ccc([C@H]2C3=C(CC(C)(C)CS3(=O)=O)Nc3c(O)cccc3N2C(=O)c2nc(C)oc2C)c(F)c1 | 581.666 | 5.96094 | 121.97 | 5 | 41 | 2 | 8 | 0.279614 |
3hkw | 1.55 | 2,010 | IX6 | B | 579 | kd | = | 80 | nM | -7.09691 | MOAD | Kd=80.0nM | P26664 | NS5B RNA-dependent RNA polymerase | C=C(C)COc1ccc([C@H]2C3=C(CC(C)(C)CS3(=O)=O)Nc3c(O)cccc3N2C(=O)c2nc(C)oc2C)c(F)c1 | 581.666 | 5.96094 | 121.97 | 5 | 41 | 2 | 8 | 0.279614 |
3hkw | 1.55 | 2,010 | IX6 | C | 579 | kd | = | 80 | nM | -7.09691 | MOAD | Kd=80.0nM | P26664 | NS5B RNA-dependent RNA polymerase | C=C(C)COc1ccc([C@H]2C3=C(CC(C)(C)CS3(=O)=O)Nc3c(O)cccc3N2C(=O)c2nc(C)oc2C)c(F)c1 | 581.666 | 5.96094 | 121.97 | 5 | 41 | 2 | 8 | 0.279614 |
3hky | 1.9 | 2,010 | IX6 | A | 579 | kd | = | 2.3 | nM | -8.638272 | MOAD | Kd=2.3nM | O92972 | RNA-directed RNA polymerase | C=C(C)COc1ccc([C@H]2C3=C(CC(C)(C)CS3(=O)=O)Nc3c(O)cccc3N2C(=O)c2nc(C)oc2C)c(F)c1 | 581.666 | 5.96094 | 121.97 | 5 | 41 | 2 | 8 | 0.279614 |
3hky | 1.9 | 2,010 | IX6 | B | 579 | kd | = | 2.3 | nM | -8.638272 | MOAD | Kd=2.3nM | O92972 | RNA-directed RNA polymerase | C=C(C)COc1ccc([C@H]2C3=C(CC(C)(C)CS3(=O)=O)Nc3c(O)cccc3N2C(=O)c2nc(C)oc2C)c(F)c1 | 581.666 | 5.96094 | 121.97 | 5 | 41 | 2 | 8 | 0.279614 |
3hl5 | 1.8 | 2,009 | 9JZ | A | 1 | kd | = | 16 | nM | -7.79588 | BindingDB | Kd=16nM | P98170 | Baculoviral IAP repeat-containing protein 4 | C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](C)[C@H]1C(=O)Nc1ccccc1-c1ncccn1)C1CCCCC1 | 507.659 | 1.9659 | 120.9 | 8 | 37 | 3 | 5 | 0.504508 |
3hl5 | 1.8 | 2,009 | 9JZ | B | 1 | kd | = | 16 | nM | -7.79588 | BindingDB | Kd=16nM | P98170,P98170 | Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4 | C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](C)[C@H]1C(=O)Nc1ccccc1-c1ncccn1)C1CCCCC1 | 507.659 | 1.9659 | 120.9 | 8 | 37 | 3 | 5 | 0.504508 |
3hl7 | 1.88 | 2,009 | I47 | A | 401 | ki | = | 0.023 | uM | -7.638272 | MOAD | Ki=0.023uM | Q16539 | Mitogen-activated protein kinase 14 | O=C(CO)N1CCC(c2n[nH]c(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1 | 397.866 | 2.8854 | 95 | 4 | 28 | 2 | 5 | 0.705379 |
3hl8 | 1.55 | 2,010 | BBP | A | 501 | ki | = | 32 | uM | -4.49485 | MOAD | Ki=32.0uM | P04995 | Exodeoxyribonuclease I | CC(C)(C)C1=NN(c2nc3ccc(Cl)cc3s2)[C@@H](O)C1 | 309.822 | 3.8803 | 48.72 | 1 | 20 | 1 | 5 | 0.869356 |
3hll | 1.95 | 2,009 | I45 | A | 401 | ki | = | 0.0058 | uM | -8.236572 | MOAD | Ki=0.0058uM | Q16539 | Mitogen-activated protein kinase 14 | CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1 | 477.305 | 4.43364 | 60.33 | 5 | 30 | 1 | 4 | 0.591743 |
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