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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1t4v | 2.0 | 2,005 | 14A | H | 1411 | ki | = | 0.021 | uM | -7.677781 | MOAD | Ki=0.021uM | P00734,P00734 | Prothrombin,Prothrombin | C=CCN(C(=O)c1cc(Cl)cc(OCCCONC(N)=[NH2+])c1)C1CCCC1 | 395.911 | 1.2747 | 102.41 | 10 | 27 | 3 | 3 | 0.181936 |
1t5f | 2.2 | 2,005 | DHH | A | 1000 | ki | = | 60 | uM | -4.221849 | MOAD | Ki=60.0uM | P07824 | Arginase 1 | [NH3+][C@@H](CCCCC(O)O)C(=O)[O-] | 177.2 | -2.7821 | 108.23 | 6 | 12 | 3 | 4 | 0.300955 |
1t5f | 2.2 | 2,005 | DHH | B | 1001 | ki | = | 60 | uM | -4.221849 | MOAD | Ki=60.0uM | P07824 | Arginase 1 | [NH3+][C@@H](CCCCC(O)O)C(=O)[O-] | 177.2 | -2.7821 | 108.23 | 6 | 12 | 3 | 4 | 0.300955 |
1t5f | 2.2 | 2,005 | DHH | C | 1002 | ki | = | 60 | uM | -4.221849 | MOAD | Ki=60.0uM | P07824 | Arginase 1 | [NH3+][C@@H](CCCCC(O)O)C(=O)[O-] | 177.2 | -2.7821 | 108.23 | 6 | 12 | 3 | 4 | 0.300955 |
1t5z | 2.3 | 2,005 | DHT | A | 931 | ki | = | 0.2 | nM | -9.69897 | BindingDB | IC50=>10000nM,EC50=6nM,Ki=0.2nM | P10275 | Androgen receptor | C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | 290.447 | 3.9591 | 37.3 | 0 | 21 | 1 | 2 | 0.732973 |
1t63 | 2.07 | 2,005 | DHT | A | 931 | ki | = | 0.2 | nM | -9.69897 | BindingDB | IC50=>10000nM,EC50=6nM,Ki=0.2nM | P10275 | Androgen receptor | C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | 290.447 | 3.9591 | 37.3 | 0 | 21 | 1 | 2 | 0.732973 |
1t64 | 1.9 | 2,004 | TSN | B | 1386 | kd | = | 390 | nM | -6.408935 | BindingDB | IC50=90nM,Ki=45nM,Kd=3.9e+2nM | Q9BY41 | Histone deacetylase 8 | CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1 | 302.374 | 2.5793 | 69.64 | 6 | 22 | 2 | 4 | 0.278512 |
1t64 | 1.9 | 2,004 | TSN | A | 386 | kd | = | 390 | nM | -6.408935 | BindingDB | IC50=90nM,Ki=45nM,Kd=3.9e+2nM | Q9BY41 | Histone deacetylase 8 | CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1 | 302.374 | 2.5793 | 69.64 | 6 | 22 | 2 | 4 | 0.278512 |
1t65 | 1.66 | 2,005 | DHT | A | 931 | ki | = | 0.2 | nM | -9.69897 | BindingDB | IC50=>10000nM,EC50=6nM,Ki=0.2nM | P10275 | Androgen receptor | C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | 290.447 | 3.9591 | 37.3 | 0 | 21 | 1 | 2 | 0.732973 |
1t69 | 2.91 | 2,004 | SHH | A | 379 | kd | = | 1,200 | nM | -5.920819 | BindingDB | IC50=243nM,Ki=480nM,Kd=1.2e+3nM | Q9BY41 | Histone deacetylase 8 | O=C(CCCCCCC(=O)Nc1ccccc1)NO | 264.325 | 2.4711 | 78.43 | 8 | 19 | 3 | 3 | 0.38322 |
1t7j | 2.2 | 2,005 | 478 | A | 200 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | P35963,P35963 | Pol Polyprotein,Pol Polyprotein | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 | 505.637 | 2.4028 | 131.19 | 11 | 35 | 3 | 7 | 0.39974 |
1t7k | 2.1 | 2,004 | BH0 | B | 1000 | ki | = | 1.37 | nM | -8.863279 | MOAD | Ki=1.37nM | P03366,P03366 | Pol polyprotein [Contains: Protease (Retropepsin)],Pol polyprotein [Contains: Protease (Retropepsin)] | N#Cc1cccc(S(=O)(=O)N2C[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(O)cc3)C(=O)N2Cc2ccc(O)cc2)c1 | 598.681 | 3.98538 | 145.41 | 8 | 43 | 3 | 7 | 0.278136 |
1t9a | 2.59 | 2,004 | 1TB | A | 695 | ki | = | 400 | nM | -6.39794 | BindingDB | Ki=400nM | P07342,P07342 | Acetolactate synthase, mitochondrial,Acetolactate synthase, mitochondrial | COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1 | 395.397 | 0.50992 | 140.68 | 5 | 27 | 1 | 9 | 0.716729 |
1t9a | 2.59 | 2,004 | 1TB | B | 1695 | ki | = | 400 | nM | -6.39794 | BindingDB | Ki=400nM | P07342,P07342 | Acetolactate synthase, mitochondrial,Acetolactate synthase, mitochondrial | COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1 | 395.397 | 0.50992 | 140.68 | 5 | 27 | 1 | 9 | 0.716729 |
1t9b | 2.2 | 2,004 | 1CS | B | 1695 | ki | = | 127 | nM | -6.896196 | MOAD | Ki=127.0nM | P07342,P07342 | Acetolactate synthase, mitochondrial,Acetolactate synthase, mitochondrial | COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1 | 357.779 | 1.35242 | 123.17 | 4 | 23 | 2 | 7 | 0.845949 |
1t9b | 2.2 | 2,004 | 1CS | A | 695 | ki | = | 127 | nM | -6.896196 | MOAD | Ki=127.0nM | P07342,P07342 | Acetolactate synthase, mitochondrial,Acetolactate synthase, mitochondrial | COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1 | 357.779 | 1.35242 | 123.17 | 4 | 23 | 2 | 7 | 0.845949 |
1t9c | 2.34 | 2,004 | 1SM | A | 695 | ki | = | 51 | nM | -7.29243 | BindingDB | Ki=51nM | P07342,P07342 | Acetolactate synthase, mitochondrial,Acetolactate synthase, mitochondrial | COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1 | 364.383 | 1.39044 | 127.35 | 4 | 25 | 2 | 7 | 0.784712 |
1t9c | 2.34 | 2,004 | 1SM | B | 1695 | ki | = | 51 | nM | -7.29243 | BindingDB | Ki=51nM | P07342,P07342 | Acetolactate synthase, mitochondrial,Acetolactate synthase, mitochondrial | COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1 | 364.383 | 1.39044 | 127.35 | 4 | 25 | 2 | 7 | 0.784712 |
1t9d | 2.3 | 2,004 | 1MM | A | 695 | ki | = | 9.4 | nM | -8.026872 | MOAD | Ki=9.4nM | P07342,P07342 | Acetolactate synthase, mitochondrial,Acetolactate synthase, mitochondrial | COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1 | 381.37 | 0.48562 | 149.47 | 5 | 26 | 2 | 9 | 0.70512 |
1t9d | 2.3 | 2,004 | 1MM | B | 1695 | ki | = | 9.4 | nM | -8.026872 | MOAD | Ki=9.4nM | P07342,P07342 | Acetolactate synthase, mitochondrial,Acetolactate synthase, mitochondrial | COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1 | 381.37 | 0.48562 | 149.47 | 5 | 26 | 2 | 9 | 0.70512 |
1t9d | 2.3 | 2,004 | 1MM | C | 2695 | ki | = | 9.4 | nM | -8.026872 | MOAD | Ki=9.4nM | P07342,P07342 | Acetolactate synthase, mitochondrial,Acetolactate synthase, mitochondrial | COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1 | 381.37 | 0.48562 | 149.47 | 5 | 26 | 2 | 9 | 0.70512 |
1t9d | 2.3 | 2,004 | 1MM | C | 3695 | ki | = | 9.4 | nM | -8.026872 | MOAD | Ki=9.4nM | P07342,P07342 | Acetolactate synthase, mitochondrial,Acetolactate synthase, mitochondrial | COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1 | 381.37 | 0.48562 | 149.47 | 5 | 26 | 2 | 9 | 0.70512 |
1ta2 | 2.3 | 2,004 | 176 | A | 401 | ki | = | 3 | nM | -8.522879 | MOAD | Ki=3.0nM | P00734 | thrombin | [NH3+][C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl)C(c1ccccc1)c1ccccc1 | 497.446 | 4.0432 | 77.05 | 7 | 34 | 2 | 2 | 0.517097 |
1ta6 | 1.9 | 2,004 | 177 | A | 401 | ki | = | 0.74 | nM | -9.130768 | MOAD | Ki=0.74nM | P00734 | thrombin | CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])C1CCCCC1 | 480.029 | 1.6529 | 115.38 | 9 | 33 | 3 | 4 | 0.499074 |
1tbf | 1.3 | 2,004 | VIA | A | 501 | ki | = | 1.9 | nM | -8.721246 | BindingDB | IC50=2.2nM,Ki=1.9nM,EC50=8.7nM | O76074 | cGMP-specific 3',5'-cyclic phosphodiesterase | CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3OCC)nc12 | 475.595 | 0.1938 | 114.62 | 7 | 33 | 2 | 7 | 0.504419 |
1tcw | 2.4 | 1,996 | IM1 | A | 400 | ki | = | 960 | nM | -6.017729 | MOAD | Ki=960.0nM | P05896,P05896 | SIV PROTEASE,SIV PROTEASE | CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1ncc[nH]1 | 534.701 | 4.9689 | 116.34 | 12 | 39 | 4 | 5 | 0.261858 |
1tcw | 2.4 | 1,996 | IM1 | B | 600 | ki | = | 960 | nM | -6.017729 | MOAD | Ki=960.0nM | P05896,P05896 | SIV PROTEASE,SIV PROTEASE | CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1ncc[nH]1 | 534.701 | 4.9689 | 116.34 | 12 | 39 | 4 | 5 | 0.261858 |
1tcx | 2.3 | 1,996 | IM1 | A | 400 | ki | = | 112 | nM | -6.950782 | MOAD | Ki=112.0nM | P04587,P04587 | HIV PROTEASE,HIV PROTEASE | CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1ncc[nH]1 | 534.701 | 4.9689 | 116.34 | 12 | 39 | 4 | 5 | 0.261858 |
1td7 | 2.5 | 2,004 | NFL | A | 2001 | kd | = | 43 | uM | -4.366532 | MOAD | Kd=43.0uM | P60045 | Phospholipase A2 isoform 3 | O=C([O-])c1cccnc1Nc1cccc(C(F)(F)F)c1 | 281.213 | 2.2075 | 65.05 | 3 | 20 | 1 | 4 | 0.936365 |
1tdb | 2.65 | 1,993 | UFP | A | 529 | kd | = | 10 | nM | -8 | BindingDB | Ki=14nM,Kd=10nM | P00469 | 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 |
1tdr | 2.5 | 1,995 | MTX | A | 170 | ic50 | = | 8.8 | nM | -8.055517 | BindingDB | IC50=8.8nM,EC50=1nM | P0ABQ4,P0ABQ4 | TELLUROMETHIONYL DIHYDROFOLATE REDUCTASE,TELLUROMETHIONYL DIHYDROFOLATE REDUCTASE | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 452.431 | -2.401 | 216.2 | 9 | 33 | 3 | 12 | 0.30942 |
1tdr | 2.5 | 1,995 | MTX | B | 170 | ic50 | = | 8.8 | nM | -8.055517 | BindingDB | IC50=8.8nM,EC50=1nM | P0ABQ4,P0ABQ4 | TELLUROMETHIONYL DIHYDROFOLATE REDUCTASE,TELLUROMETHIONYL DIHYDROFOLATE REDUCTASE | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 452.431 | -2.401 | 216.2 | 9 | 33 | 3 | 12 | 0.30942 |
1tf9 | 1.3 | 2,005 | PHI | A | 913 | ki | = | 0.92 | mM | -3.036212 | MOAD | Ki=0.92mM | P80561 | Aminopeptidase | [NH3+][C@@H](Cc1ccc(I)cc1)C(=O)[O-] | 291.088 | -0.8059 | 67.77 | 3 | 13 | 1 | 2 | 0.740446 |
1tft | NMR | 2,005 | 997 | A | 998 | kd | = | 5 | nM | -8.30103 | BindingDB | Kd=5.0nM | P98170 | Baculoviral IAP repeat-containing protein 4 | C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C | 535.709 | 2.3413 | 104.35 | 8 | 39 | 3 | 4 | 0.482737 |
1tfz | 1.8 | 2,004 | 869 | A | 551 | ic50 | = | 7 | nM | -8.154902 | MOAD | ic50=7.0nM | P93836 | 4-hydroxyphenylpyruvate dioxygenase | COc1ccc(-c2c(S(C)(=O)=O)ccc(C(=O)c3cnn(C(C)(C)C)c3O)c2C)cc1 | 442.537 | 3.96222 | 98.49 | 5 | 31 | 1 | 7 | 0.600702 |
1tg5 | 1.9 | 2,004 | 645 | A | 501 | ic50 | = | 12 | nM | -7.920819 | MOAD | ic50=12.0nM | P93836 | 4-hydroxyphenylpyruvate dioxygenase | CC(C)(C)n1nc(-c2ccc(Cl)cc2Cl)c(C(=O)c2ccc(S(C)(=O)=O)cc2Cl)c1O | 501.819 | 5.6054 | 89.26 | 4 | 31 | 1 | 6 | 0.469669 |
1thl | 1.7 | 1,994 | 0DB | A | 320 | ki | = | 0.38 | uM | -6.420216 | MOAD | Ki=0.38uM | P00800 | THERMOLYSIN | O=C([O-])[C@H](CCc1ccccc1)CC1(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])CCCC1 | 474.557 | 1.8945 | 125.15 | 11 | 35 | 2 | 5 | 0.439075 |
1thz | 1.8 | 2,004 | 326 | A | 4001 | ki | = | 7.1 | uM | -5.148742 | MOAD | Ki=7.1uM | P31335,P31335 | Bifunctional purine biosynthesis protein PURH,Bifunctional purine biosynthesis protein PURH | Cc1cc(S(=O)(=O)[O-])ccc1-n1nc(C)c(/N=N/c2cc(S(=O)(=O)[O-])ccc2C(=O)[O-])c1O | 493.455 | 0.78184 | 217.3 | 6 | 33 | 1 | 13 | 0.375479 |
1thz | 1.8 | 2,004 | 326 | B | 3001 | ki | = | 7.1 | uM | -5.148742 | MOAD | Ki=7.1uM | P31335,P31335 | Bifunctional purine biosynthesis protein PURH,Bifunctional purine biosynthesis protein PURH | Cc1cc(S(=O)(=O)[O-])ccc1-n1nc(C)c(/N=N/c2cc(S(=O)(=O)[O-])ccc2C(=O)[O-])c1O | 493.455 | 0.78184 | 217.3 | 6 | 33 | 1 | 13 | 0.375479 |
1ti7 | 1.7 | 2,004 | NAP | A | 400 | kd | = | 65 | uM | -4.187087 | MOAD | Kd=65.0uM | Q5AU62 | nitrogen metabolite repression regulator NmrA | 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](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 740.385 | -5.4269 | 376.11 | 13 | 48 | 5 | 22 | 0.080579 |
1tiw | 2.0 | 2,004 | TFB | A | 2002 | ki | = | 0.2 | mM | -3.69897 | MOAD | Ki=0.2mM | P09546 | Bifunctional putA protein | O=C([O-])[C@@H]1CCCO1 | 115.108 | -1.0847 | 49.36 | 1 | 8 | 0 | 3 | 0.436241 |
1tj0 | 2.1 | 2,004 | 2OP | A | 2002 | ki | = | 1 | mM | -3 | MOAD | Ki=1.0mM | P09546 | Bifunctional putA protein | C[C@H](O)C(=O)[O-] | 89.07 | -1.8829 | 60.36 | 1 | 6 | 1 | 3 | 0.408586 |
1tj1 | 2.0 | 2,004 | 2OP | A | 2002 | ki | = | 1 | mM | -3 | MOAD | Ki=1.0mM | P09546 | Bifunctional putA protein | C[C@H](O)C(=O)[O-] | 89.07 | -1.8829 | 60.36 | 1 | 6 | 1 | 3 | 0.408586 |
1tj2 | 2.05 | 2,004 | ACT | A | 2002 | ki | = | 30 | mM | -1.522879 | MOAD | Ki=30.0mM | P09546 | Bifunctional putA protein | CC(=O)[O-] | 59.044 | -1.2438 | 40.13 | 0 | 4 | 0 | 2 | 0.349774 |
1tkb | 2.3 | 1,994 | N1T | B | 681 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | P23254,P23254 | TRANSKETOLASE,TRANSKETOLASE | Cc1ccc(C[n+]2csc(CCO[P@](=O)([O-])OP(=O)([O-])[O-])c2C)c(N)n1 | 421.308 | -0.44926 | 164.57 | 8 | 26 | 1 | 10 | 0.438847 |
1tkb | 2.3 | 1,994 | N1T | A | 681 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | P23254,P23254 | TRANSKETOLASE,TRANSKETOLASE | Cc1ccc(C[n+]2csc(CCO[P@](=O)([O-])OP(=O)([O-])[O-])c2C)c(N)n1 | 421.308 | -0.44926 | 164.57 | 8 | 26 | 1 | 10 | 0.438847 |
1tl2 | 2.0 | 1,999 | NDG | A | 241 | kd | = | 51.28 | uM | -4.290052 | MOAD | Kd=51.28uM | Q27084 | PROTEIN (TACHYLECTIN-2) | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
1tl2 | 2.0 | 1,999 | NDG | A | 240 | kd | = | 51.28 | uM | -4.290052 | MOAD | Kd=51.28uM | Q27084 | PROTEIN (TACHYLECTIN-2) | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
1tl2 | 2.0 | 1,999 | NDG | A | 238 | kd | = | 51.28 | uM | -4.290052 | MOAD | Kd=51.28uM | Q27084 | PROTEIN (TACHYLECTIN-2) | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
1tl2 | 2.0 | 1,999 | NDG | A | 237 | kd | = | 51.28 | uM | -4.290052 | MOAD | Kd=51.28uM | Q27084 | PROTEIN (TACHYLECTIN-2) | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
1tl2 | 2.0 | 1,999 | NDG | A | 239 | kd | = | 51.28 | uM | -4.290052 | MOAD | Kd=51.28uM | Q27084 | PROTEIN (TACHYLECTIN-2) | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
1tlg | 2.2 | 1,999 | GAL | A | 126 | kd | = | 0.44 | mM | -3.356547 | MOAD | Kd=0.44mM | P16108 | POLYANDROCARPA LECTIN | 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 |
1tlg | 2.2 | 1,999 | GAL | B | 126 | kd | = | 0.44 | mM | -3.356547 | MOAD | Kd=0.44mM | P16108 | POLYANDROCARPA LECTIN | 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 |
1tlp | 2.3 | 1,989 | RDF | E | 317 | ki | = | 28 | nM | -7.552842 | MOAD | Ki=28.0nM | P00800 | THERMOLYSIN | CC(C)C[C@H](N[P@](=O)([O-])O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] | 541.494 | -1.7381 | 216.33 | 11 | 37 | 6 | 10 | 0.175545 |
1tmm | 1.25 | 2,005 | APC | A | 171 | kd | = | 0.23 | uM | -6.638272 | MOAD | Kd=0.23uM | P26281 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])C[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 501.178 | -4.0461 | 281.22 | 8 | 31 | 3 | 17 | 0.290067 |
1tmm | 1.25 | 2,005 | APC | B | 371 | kd | = | 0.23 | uM | -6.638272 | MOAD | Kd=0.23uM | P26281 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])C[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 501.178 | -4.0461 | 281.22 | 8 | 31 | 3 | 17 | 0.290067 |
1tmm | 1.25 | 2,005 | HHR | B | 381 | kd | = | 1.1 | uM | -5.958607 | MOAD | Kd=1.1uM | P26281 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | Nc1nc2ncc(CO)nc2c(=O)[nH]1 | 193.166 | -1.2124 | 117.78 | 1 | 14 | 3 | 6 | 0.522487 |
1tmm | 1.25 | 2,005 | HHR | A | 181 | kd | = | 1.1 | uM | -5.958607 | MOAD | Kd=1.1uM | P26281 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | Nc1nc2ncc(CO)nc2c(=O)[nH]1 | 193.166 | -1.2124 | 117.78 | 1 | 14 | 3 | 6 | 0.522487 |
1tmn | 1.9 | 1,989 | 0ZN | E | 317 | ki | = | 50 | nM | -7.30103 | MOAD | Ki=50.0nM | P00800 | THERMOLYSIN | CC(C)C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] | 478.569 | -0.3255 | 141.76 | 13 | 35 | 3 | 5 | 0.308545 |
1tng | 1.8 | 1,994 | AMC | A | 900 | ki | = | 1.17 | mM | -2.931814 | MOAD | Ki=1.17mM | P00760 | TRYPSIN | [NH3+]CC1CCCCC1 | 114.212 | 0.8086 | 27.64 | 1 | 8 | 1 | 0 | 0.522199 |
1tnh | 1.8 | 1,994 | FBA | A | 900 | ki | = | 0.43 | mM | -3.366532 | MOAD | Ki=0.43mM | P00760 | TRYPSIN | [NH3+]Cc1ccc(F)cc1 | 126.154 | 0.5676 | 27.64 | 1 | 9 | 1 | 0 | 0.569361 |
1tni | 1.9 | 1,994 | PBN | A | 900 | ki | = | 0.1 | mM | -4 | MOAD | Ki=0.1mM | P00760 | TRYPSIN | [NH3+]CCCCc1ccccc1 | 150.245 | 1.2512 | 27.64 | 4 | 11 | 1 | 0 | 0.625617 |
1tnj | 1.8 | 1,994 | PEA | A | 900 | ki | = | 11 | mM | -1.958607 | MOAD | Ki=11.0mM | P00760 | TRYPSIN | [NH3+]CCc1ccccc1 | 122.191 | 0.471 | 27.64 | 2 | 9 | 1 | 0 | 0.590327 |
1tnk | 1.8 | 1,994 | PRA | A | 900 | ki | = | 32.5 | mM | -1.488117 | MOAD | Ki=32.5mM | P00760 | TRYPSIN | [NH3+]CCCc1ccccc1 | 136.218 | 0.8611 | 27.64 | 3 | 10 | 1 | 0 | 0.638056 |
1tnl | 1.9 | 1,994 | TPA | A | 900 | ki | = | 13.3 | mM | -1.876148 | MOAD | Ki=13.3mM | P00760 | TRYPSIN | [NH3+][C@H]1C[C@@H]1c1ccccc1 | 134.202 | 0.7844 | 27.64 | 1 | 10 | 1 | 0 | 0.58769 |
1tog | 2.31 | 2,004 | HCI | A | 410 | kd | = | 0.6 | mM | -3.221849 | MOAD | Kd=0.6mM | P00509,P00509 | Aspartate aminotransferase,Aspartate aminotransferase | O=C([O-])CCc1ccccc1 | 149.169 | 0.3691 | 40.13 | 3 | 11 | 0 | 2 | 0.622505 |
1tog | 2.31 | 2,004 | HCI | B | 410 | kd | = | 0.6 | mM | -3.221849 | MOAD | Kd=0.6mM | P00509,P00509 | Aspartate aminotransferase,Aspartate aminotransferase | O=C([O-])CCc1ccccc1 | 149.169 | 0.3691 | 40.13 | 3 | 11 | 0 | 2 | 0.622505 |
1toi | 1.9 | 2,004 | HCI | A | 410 | kd | = | 0.09 | mM | -4.045757 | MOAD | Kd=0.09mM | P00509 | Aspartate aminotransferase | O=C([O-])CCc1ccccc1 | 149.169 | 0.3691 | 40.13 | 3 | 11 | 0 | 2 | 0.622505 |
1toj | 1.9 | 2,004 | HCI | A | 410 | kd | = | 0.41 | mM | -3.387216 | MOAD | Kd=0.41mM | P00509 | Aspartate aminotransferase | O=C([O-])CCc1ccccc1 | 149.169 | 0.3691 | 40.13 | 3 | 11 | 0 | 2 | 0.622505 |
1tok | 1.85 | 2,004 | MAE | B | 410 | kd | = | 3.4 | mM | -2.468521 | MOAD | Kd=3.4mM | P00509,P00509 | Aspartate aminotransferase,Aspartate aminotransferase | O=C([O-])/C=C\C(=O)[O-] | 114.056 | -2.9576 | 80.26 | 2 | 8 | 0 | 4 | 0.359102 |
1tok | 1.85 | 2,004 | MAE | A | 410 | kd | = | 3.4 | mM | -2.468521 | MOAD | Kd=3.4mM | P00509,P00509 | Aspartate aminotransferase,Aspartate aminotransferase | O=C([O-])/C=C\C(=O)[O-] | 114.056 | -2.9576 | 80.26 | 2 | 8 | 0 | 4 | 0.359102 |
1tom | 1.8 | 1,997 | MIN | H | 1 | ki | = | 5 | nM | -8.30103 | MOAD | Ki=5.0nM | P00734,P00734 | ALPHA-THROMBIN,ALPHA-THROMBIN | C[NH2+][C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CC[C@H]([NH3+])CC1 | 388.556 | -0.3012 | 93.66 | 7 | 28 | 3 | 2 | 0.598161 |
1tou | 2.0 | 2,004 | B1V | A | 501 | ic50 | = | 1 | uM | -6 | MOAD | ic50=1.0uM | P15090 | Fatty acid-binding protein, adipocyte | O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)N1CCCCC1 | 321.324 | 1.8933 | 66.06 | 3 | 21 | 1 | 4 | 0.681928 |
1tow | 2.0 | 2,004 | CRZ | A | 501 | ic50 | = | 0.57 | uM | -6.244125 | MOAD | ic50=0.57uM | P15090 | Fatty acid-binding protein, adipocyte | O=C([O-])CCCn1c2ccccc2c2ccccc21 | 252.293 | 2.3246 | 45.06 | 4 | 19 | 0 | 3 | 0.714984 |
1tox | 2.3 | 1,996 | NAD | A | 536 | kd | = | 10 | uM | -5 | MOAD | Kd=10.0uM | P00588 | DIPHTHERIA TOXIN (DIMERIC) | 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 |
1tox | 2.3 | 1,996 | NAD | B | 536 | kd | = | 10 | uM | -5 | MOAD | Kd=10.0uM | P00588 | DIPHTHERIA TOXIN (DIMERIC) | 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 |
1tpw | 1.9 | 1,995 | PGH | A | 250 | ki | = | 0.5 | mM | -3.30103 | MOAD | Ki=0.5mM | P00940,P00940 | TRIOSEPHOSPHATE ISOMERASE,TRIOSEPHOSPHATE ISOMERASE | O=C(COP(=O)([O-])[O-])NO | 169.029 | -2.6629 | 121.75 | 3 | 10 | 2 | 6 | 0.269751 |
1tpw | 1.9 | 1,995 | PGH | B | 250 | ki | = | 0.5 | mM | -3.30103 | MOAD | Ki=0.5mM | P00940,P00940 | TRIOSEPHOSPHATE ISOMERASE,TRIOSEPHOSPHATE ISOMERASE | O=C(COP(=O)([O-])[O-])NO | 169.029 | -2.6629 | 121.75 | 3 | 10 | 2 | 6 | 0.269751 |
1tpz | 2.0 | 2,004 | GDP | A | 1500 | kd | = | 0.64 | uM | -6.19382 | MOAD | Kd=0.64uM | Q9QZ85 | interferon-inducible GTPase | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 440.178 | -4.3487 | 261.06 | 6 | 28 | 4 | 15 | 0.309446 |
1tpz | 2.0 | 2,004 | GDP | B | 2500 | kd | = | 0.64 | uM | -6.19382 | MOAD | Kd=0.64uM | Q9QZ85 | interferon-inducible GTPase | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 440.178 | -4.3487 | 261.06 | 6 | 28 | 4 | 15 | 0.309446 |
1tq4 | 1.95 | 2,004 | GDP | A | 500 | kd | = | 0.64 | uM | -6.19382 | MOAD | Kd=0.64uM | Q9QZ85 | interferon-inducible GTPase | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 440.178 | -4.3487 | 261.06 | 6 | 28 | 4 | 15 | 0.309446 |
1tqf | 1.8 | 2,004 | 32P | A | 401 | ic50 | = | 1.4 | uM | -5.853872 | MOAD | ic50=1.4uM | P56817 | Beta-secretase 1 | C[C@@H](NC(=O)c1cc(OCC(=O)NCCCCC[NH3+])cc(OS(=O)(=O)Cc2ccccc2)c1)c1ccc(F)cc1 | 572.679 | 3.1327 | 138.44 | 15 | 40 | 3 | 6 | 0.188988 |
1tqt | 1.9 | 2,005 | SSD | A | 1201 | ic50 | ~ | 7.5 | mM | -2.124939 | MOAD | ic50~7.5mM | Q24451 | Alpha-mannosidase II | OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@H](O)[C@@H](CO)OS(O)(O)O | 337.392 | -2.422 | 171.07 | 7 | 20 | 8 | 9 | 0.235307 |
1tqu | 2.03 | 2,005 | GHA | A | 1300 | ic50 | ~ | 7.5 | mM | -2.124939 | MOAD | ic50~7.5mM | Q24451 | Alpha-mannosidase II | OC[C@@H]1[C@@H](O)[C@H](O)C[N@H+]1C[C@@H](O)[C@@H](CO)OS(O)(O)O | 320.34 | -4.1554 | 175.51 | 7 | 20 | 9 | 9 | 0.225258 |
1tr7 | 2.1 | 2,005 | DEG | A | 501 | kd | = | 0.15 | uM | -6.823909 | MOAD | Kd=0.15uM | P08191 | FimH protein | CCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | 236.264 | -1.397 | 99.38 | 5 | 16 | 4 | 6 | 0.438284 |
1tr7 | 2.1 | 2,005 | DEG | B | 502 | kd | = | 0.15 | uM | -6.823909 | MOAD | Kd=0.15uM | P08191 | FimH protein | CCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | 236.264 | -1.397 | 99.38 | 5 | 16 | 4 | 6 | 0.438284 |
1trd | 2.5 | 1,993 | PGH | B | 300 | ki | = | 4 | uM | -5.39794 | MOAD | Ki=4.0uM | P04789 | TRIOSEPHOSPHATE ISOMERASE | O=C(COP(=O)([O-])[O-])NO | 169.029 | -2.6629 | 121.75 | 3 | 10 | 2 | 6 | 0.269751 |
1tsl | 2.5 | 1,998 | A15 | A | 318 | ki | = | 0.7 | uM | -6.154902 | MOAD | Ki=0.7uM | P00469 | THYMIDYLATE SYNTHASE | O=C1OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2cccc3cccc1c23 | 437.278 | 6.0201 | 66.76 | 2 | 30 | 2 | 4 | 0.376614 |
1tsy | 2.2 | 1,996 | UMP | A | 317 | kd | = | 11 | uM | -4.958607 | MOAD | Kd=11.0uM | P00469 | THYMIDYLATE SYNTHASE | O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1 | 306.167 | -2.9697 | 156.74 | 4 | 20 | 2 | 9 | 0.558115 |
1tt1 | 1.93 | 2,005 | KAI | A | 998 | ki | = | 64.6 | nM | -7.189767 | MOAD | Ki=64.6nM | P42260 | Glutamate receptor, ionotropic kainate 2 | C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] | 212.225 | -3.3696 | 96.87 | 4 | 15 | 1 | 4 | 0.49181 |
1tt1 | 1.93 | 2,005 | KAI | B | 999 | ki | = | 64.6 | nM | -7.189767 | MOAD | Ki=64.6nM | P42260 | Glutamate receptor, ionotropic kainate 2 | C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] | 212.225 | -3.3696 | 96.87 | 4 | 15 | 1 | 4 | 0.49181 |
1ttm | 1.95 | 2,004 | 667 | A | 264 | kd | = | 45 | nM | -7.346787 | MOAD | Kd=45.0nM | P00918 | Carbonic anhydrase II | NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3 | 309.343 | 1.6442 | 99.6 | 2 | 21 | 1 | 5 | 0.671276 |
1tuf | 2.4 | 2,004 | AZ1 | B | 503 | ki | = | 89 | uM | -4.05061 | MOAD | Ki=89.0uM | Q58497,Q58497 | Diaminopimelate decarboxylase,Diaminopimelate decarboxylase | O=C([O-])CCCCCCCC(=O)[O-] | 186.207 | -0.7831 | 80.26 | 8 | 13 | 0 | 4 | 0.465436 |
1tuf | 2.4 | 2,004 | AZ1 | A | 502 | ki | = | 89 | uM | -4.05061 | MOAD | Ki=89.0uM | Q58497,Q58497 | Diaminopimelate decarboxylase,Diaminopimelate decarboxylase | O=C([O-])CCCCCCCC(=O)[O-] | 186.207 | -0.7831 | 80.26 | 8 | 13 | 0 | 4 | 0.465436 |
1tv5 | 2.4 | 2,005 | A26 | A | 1001 | ki | ~ | 1,000 | nM | -6 | MOAD | Ki~1000.0nM | Q08210 | Dihydroorotate dehydrogenase homolog, mitochondrial | C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1 | 270.21 | 2.99948 | 73.12 | 2 | 19 | 2 | 3 | 0.492603 |
1tvo | 2.5 | 2,005 | FRZ | A | 1001 | ki | = | 0.14 | uM | -6.853872 | MOAD | Ki=0.14uM | P28482 | Mitogen-activated protein kinase 1 | Nc1n[nH]c2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc12 | 327.351 | 2.9168 | 97.78 | 2 | 25 | 2 | 6 | 0.519331 |
1tx7 | 1.75 | 2,005 | 4CM | A | 247 | ki | = | 25 | uM | -4.60206 | MOAD | Ki=25.0uM | P00760 | Trypsinogen | C[P@](=O)([O-])c1ccc(C(N)=[NH2+])cc1 | 198.162 | -1.9555 | 91.74 | 2 | 13 | 2 | 2 | 0.328261 |
1tx8 | 1.7 | 2,005 | AM4 | A | 302 | ki | = | 1,800 | uM | -2.744727 | MOAD | Ki=1800.0uM | P00760 | Trypsinogen | CS(=O)(=O)c1ccc(C(N)=[NH2+])cc1 | 199.255 | -1.4455 | 85.75 | 2 | 13 | 2 | 2 | 0.451341 |
1txf | 2.1 | 2,005 | GLU | A | 259 | ki | = | 57.2 | nM | -7.242604 | MOAD | Ki=57.2nM | P22756 | Glutamate receptor, ionotropic kainate 1 | [NH3+][C@@H](CCC(=O)[O-])C(=O)[O-] | 146.122 | -4.1231 | 107.9 | 4 | 10 | 1 | 4 | 0.434173 |
1txr | 2.0 | 2,004 | BES | A | 503 | ki | = | 18 | nM | -7.744727 | MOAD | Ki=18.0nM | Q01693 | Bacterial leucyl aminopeptidase | CC(C)C[C@H](NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] | 308.378 | -1.5187 | 117.1 | 8 | 22 | 3 | 4 | 0.540483 |
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