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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3m89 | 2.0 | 2,010 | GSP | A | 408 | kd | = | 0.69 | uM | -6.161151 | MOAD | Kd=0.69uM | Q8KNP3 | FtsZ/tubulin-related protein | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(O)(O)=S)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 537.233 | -3.4833 | 287.69 | 8 | 32 | 6 | 16 | 0.178138 |
3m8u | 1.85 | 2,010 | GDS | A | 1 | kd | = | 12.9 | uM | -4.88941 | MOAD | Kd=12.9uM | B8F653 | Heme-binding protein A | [NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-] | 610.624 | -10.6492 | 332.2 | 21 | 40 | 6 | 14 | 0.051898 |
3m96 | 1.4 | 2,011 | E38 | A | 265 | kd | = | 0.06 | uM | -7.221849 | MOAD | Kd=0.06uM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1cc(C(=O)CSc2nc3cc(Br)ccc3[nH]2)ccc1Cl | 460.762 | 3.6012 | 105.91 | 5 | 25 | 2 | 5 | 0.446828 |
3m98 | 1.5 | 2,011 | E02 | A | 263 | kd | = | 1,560 | nM | -5.806875 | BindingDB | Kd=1560nM,kon=280000M-1-s-1,koff=0.15s-1 | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)ccc1Cl | 349.799 | 2.22 | 95.05 | 4 | 23 | 1 | 5 | 0.730392 |
3m9f | 1.8 | 2,010 | 595 | A | 100 | ic50 | = | 0.007 | nM | -11.154902 | MOAD | ic50=0.007nM | Q9WFL7,Q9WFL7 | HIV-1 protease,HIV-1 protease | COC(=O)N[C@H](C(=O)N[C@@H](C)CCC[C@@H](C=O)N(CCC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1 | 650.842 | 5.1048 | 147.9 | 17 | 46 | 3 | 7 | 0.135954 |
3m9f | 1.8 | 2,010 | 595 | B | 100 | ic50 | = | 0.007 | nM | -11.154902 | MOAD | ic50=0.007nM | Q9WFL7,Q9WFL7 | HIV-1 protease,HIV-1 protease | COC(=O)N[C@H](C(=O)N[C@@H](C)CCC[C@@H](C=O)N(CCC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1 | 650.842 | 5.1048 | 147.9 | 17 | 46 | 3 | 7 | 0.135954 |
3m9x | 2.2 | 2,010 | XYP | A | 400 | kd | = | 0.13 | uM | -6.886057 | MOAD | Kd=0.13uM | P37387 | D-xylose-binding periplasmic protein | O[C@@H]1[C@@H](O)[C@H](O)OC[C@H]1O | 150.13 | -2.5823 | 90.15 | 0 | 10 | 4 | 5 | 0.30425 |
3ma0 | 2.2 | 2,010 | XYP | A | 400 | kd | = | 0.13 | uM | -6.886057 | MOAD | Kd=0.13uM | P37387 | D-xylose-binding periplasmic protein | O[C@@H]1[C@@H](O)[C@H](O)OC[C@H]1O | 150.13 | -2.5823 | 90.15 | 0 | 10 | 4 | 5 | 0.30425 |
3ma0 | 2.2 | 2,010 | XYP | B | 401 | kd | = | 0.13 | uM | -6.886057 | MOAD | Kd=0.13uM | P37387 | D-xylose-binding periplasmic protein | O[C@@H]1[C@@H](O)[C@H](O)OC[C@H]1O | 150.13 | -2.5823 | 90.15 | 0 | 10 | 4 | 5 | 0.30425 |
3ma0 | 2.2 | 2,010 | XYP | C | 402 | kd | = | 0.13 | uM | -6.886057 | MOAD | Kd=0.13uM | P37387 | D-xylose-binding periplasmic protein | O[C@@H]1[C@@H](O)[C@H](O)OC[C@H]1O | 150.13 | -2.5823 | 90.15 | 0 | 10 | 4 | 5 | 0.30425 |
3ma3 | 2.3 | 2,010 | 01I | A | 313 | ic50 | = | 60 | nM | -7.221849 | MOAD | ic50=60.0nM | P11309 | Proto-oncogene serine/threonine-protein kinase pim-1 | O=C([O-])c1cc2cc3ccc4oc(C(=O)[O-])cc4c3cc2o1 | 294.218 | 1.0592 | 106.54 | 2 | 22 | 0 | 6 | 0.54683 |
3mag | 1.8 | 1,999 | 3MA | A | 600 | kd | = | 86 | uM | -4.065502 | MOAD | Kd=86.0uM | P07617 | VP39 | C[n+]1cnc(N)c2nc[nH]c21 | 150.165 | -0.6354 | 71.47 | 0 | 11 | 2 | 3 | 0.490764 |
3max | 2.05 | 2,010 | LLX | A | 400 | ic50 | = | 0.027 | uM | -7.568636 | MOAD | ic50=0.027uM | Q92769 | Histone deacetylase 2 | Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccccc1 | 288.35 | 4.1881 | 55.12 | 3 | 22 | 2 | 2 | 0.710003 |
3max | 2.05 | 2,010 | LLX | B | 400 | ic50 | = | 0.027 | uM | -7.568636 | MOAD | ic50=0.027uM | Q92769 | Histone deacetylase 2 | Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccccc1 | 288.35 | 4.1881 | 55.12 | 3 | 22 | 2 | 2 | 0.710003 |
3max | 2.05 | 2,010 | LLX | C | 400 | ic50 | = | 0.027 | uM | -7.568636 | MOAD | ic50=0.027uM | Q92769 | Histone deacetylase 2 | Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccccc1 | 288.35 | 4.1881 | 55.12 | 3 | 22 | 2 | 2 | 0.710003 |
3mb6 | 1.75 | 2,010 | 01I | A | 332 | ic50 | = | 100 | nM | -7 | MOAD | ic50=100.0nM | P68400 | Casein kinase II subunit alpha | O=C([O-])c1cc2cc3ccc4oc(C(=O)[O-])cc4c3cc2o1 | 294.218 | 1.0592 | 106.54 | 2 | 22 | 0 | 6 | 0.54683 |
3mb7 | 1.65 | 2,010 | 14I | A | 332 | ic50 | = | 200 | nM | -6.69897 | MOAD | ic50=200.0nM | P68400 | Casein kinase II subunit alpha | O=C([O-])c1cc2c(ccc3ccc4oc(C(=O)[O-])cc4c32)o1 | 294.218 | 1.0592 | 106.54 | 2 | 22 | 0 | 6 | 0.54683 |
3mb9 | 1.65 | 2,011 | ZST | A | 600 | kd | = | 0.106 | uM | -6.974694 | MOAD | Kd=0.106uM | P15121 | Aldose reductase | O=C([O-])Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12 | 418.376 | 2.3657 | 87.91 | 4 | 29 | 0 | 7 | 0.50784 |
3mbl | 2.6 | 2,010 | LSG | A | 7 | ic50 | = | 18 | nM | -7.744727 | BindingDB | IC50=18nM | Q02750 | Dual specificity mitogen-activated protein kinase kinase 1 | CC(=O)c1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n1C | 461.231 | 2.3687 | 92.59 | 7 | 25 | 3 | 6 | 0.255036 |
3mc5 | 1.14 | 2,011 | 393 | A | 600 | kd | = | 1.51 | uM | -5.821023 | MOAD | Kd=1.51uM | P15121 | Aldose reductase | O=C([O-])COc1cc(Cl)ccc1C(=O)NCc1cccc([N+](=O)[O-])c1 | 363.733 | 1.3069 | 121.6 | 7 | 25 | 1 | 6 | 0.584232 |
3mct | 2.0 | 1,999 | 3MC | A | 600 | kd | = | 85.5 | uM | -4.068034 | MOAD | Kd=85.5uM | P07617 | VP39 | C[n+]1c(N)cc[nH]c1=O | 126.139 | -1.2184 | 62.76 | 0 | 9 | 2 | 2 | 0.427946 |
3mcv | 1.7 | 2,010 | MCV | D | 300 | ki | = | 70 | nM | -7.154902 | MOAD | Ki=70.0nM | O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase | COc1ccc(OC)c(CCc2csc3nc(N)nc(N)c23)c1 | 330.413 | 2.6581 | 96.28 | 5 | 23 | 2 | 7 | 0.746384 |
3mcv | 1.7 | 2,010 | MCV | C | 300 | ki | = | 70 | nM | -7.154902 | MOAD | Ki=70.0nM | O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase | COc1ccc(OC)c(CCc2csc3nc(N)nc(N)c23)c1 | 330.413 | 2.6581 | 96.28 | 5 | 23 | 2 | 7 | 0.746384 |
3mcv | 1.7 | 2,010 | MCV | A | 300 | ki | = | 70 | nM | -7.154902 | MOAD | Ki=70.0nM | O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase | COc1ccc(OC)c(CCc2csc3nc(N)nc(N)c23)c1 | 330.413 | 2.6581 | 96.28 | 5 | 23 | 2 | 7 | 0.746384 |
3mcv | 1.7 | 2,010 | MCV | B | 300 | ki | = | 70 | nM | -7.154902 | MOAD | Ki=70.0nM | O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase | COc1ccc(OC)c(CCc2csc3nc(N)nc(N)c23)c1 | 330.413 | 2.6581 | 96.28 | 5 | 23 | 2 | 7 | 0.746384 |
3mdv | 2.4 | 2,010 | CL6 | A | 506 | kd | = | 4 | nM | -8.39794 | MOAD | Kd=4.0nM | Q9Y6A2 | Cholesterol 24-hydroxylase | Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 | 344.845 | 5.3767 | 17.82 | 4 | 25 | 0 | 2 | 0.454545 |
3mdv | 2.4 | 2,010 | CL6 | B | 506 | kd | = | 4 | nM | -8.39794 | MOAD | Kd=4.0nM | Q9Y6A2 | Cholesterol 24-hydroxylase | Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 | 344.845 | 5.3767 | 17.82 | 4 | 25 | 0 | 2 | 0.454545 |
3mdz | 2.32 | 2,010 | EZL | A | 264 | kd | = | 0.71 | nM | -9.148742 | BindingDB | Ki=0.8nM,Kd=0.710000nM | P43166 | Carbonic anhydrase 7 | CCOc1ccc2nc(S(N)(=O)=O)sc2c1 | 258.324 | 1.3424 | 82.28 | 3 | 16 | 1 | 5 | 0.900283 |
3me3 | 1.95 | 2,010 | 3SZ | A | 540 | ec50 | = | 38 | nM | -7.420216 | BindingDB | EC50=38nM | P14618,P14618,P14618 | Pyruvate kinase isozymes M1/M2,Pyruvate kinase isozymes M1/M2,Pyruvate kinase isozymes M1/M2 | Nc1cccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1 | 453.542 | 1.1253 | 119.24 | 4 | 30 | 1 | 7 | 0.689245 |
3me3 | 1.95 | 2,010 | 3SZ | D | 540 | ec50 | = | 38 | nM | -7.420216 | BindingDB | EC50=38nM | P14618,P14618,P14618 | Pyruvate kinase isozymes M1/M2,Pyruvate kinase isozymes M1/M2,Pyruvate kinase isozymes M1/M2 | Nc1cccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1 | 453.542 | 1.1253 | 119.24 | 4 | 30 | 1 | 7 | 0.689245 |
3mee | 2.4 | 2,010 | T27 | A | 561 | ic50 | = | 68 | nM | -7.167491 | BindingDB | IC50=68nM | P04585,P04585 | p66 Reverse transcriptase,p51 Reverse transcriptase | Cc1cc(C=CC#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1 | 366.428 | 4.9891 | 97.42 | 5 | 28 | 2 | 6 | 0.617479 |
3meg | 2.8 | 2,010 | T27 | A | 561 | ic50 | = | 68 | nM | -7.167491 | BindingDB | IC50=68nM | P04585,P04585 | p66 Reverse transcriptase,p51 Reverse transcriptase | Cc1cc(C=CC#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1 | 366.428 | 4.9891 | 97.42 | 5 | 28 | 2 | 6 | 0.617479 |
3mf5 | 2.0 | 2,010 | HJZ | B | 571 | ic50 | = | 0.042 | uM | -7.376751 | MOAD | ic50=0.042uM | P26663 | RNA-directed RNA polymerase | C[C@H]1CC[C@H](c2ccccc2-c2cc(-c3ccccc3)sc2C(=O)[O-])CC1 | 375.513 | 5.7393 | 40.13 | 4 | 27 | 0 | 3 | 0.583273 |
3mf5 | 2.0 | 2,010 | HJZ | A | 571 | ic50 | = | 0.042 | uM | -7.376751 | MOAD | ic50=0.042uM | P26663 | RNA-directed RNA polymerase | C[C@H]1CC[C@H](c2ccccc2-c2cc(-c3ccccc3)sc2C(=O)[O-])CC1 | 375.513 | 5.7393 | 40.13 | 4 | 27 | 0 | 3 | 0.583273 |
3mfv | 1.9 | 2,010 | Z70 | A | 0 | ki | = | 3,000 | uM | -2.522879 | MOAD | Ki=3000.0uM | P05089,P05089 | Arginase-1,Arginase-1 | Nc1ncc(CC[C@H]([NH3+])C(=O)[O-])[nH]1 | 184.199 | -2.7151 | 122.47 | 4 | 13 | 3 | 4 | 0.470242 |
3mfv | 1.9 | 2,010 | Z70 | B | 323 | ki | = | 3,000 | uM | -2.522879 | MOAD | Ki=3000.0uM | P05089 | Arginase-1 | Nc1ncc(CC[C@H]([NH3+])C(=O)[O-])[nH]1 | 184.199 | -2.7151 | 122.47 | 4 | 13 | 3 | 4 | 0.470242 |
3mfw | 1.47 | 2,010 | B3U | A | 600 | ki | = | 300 | uM | -3.522879 | MOAD | Ki=300.0uM | P05089,P05089 | Arginase-1,Arginase-1 | Nc1ncc(C[C@H]([NH3+])C(=O)[O-])[nH]1 | 170.172 | -3.1052 | 122.47 | 3 | 12 | 3 | 4 | 0.444097 |
3mfw | 1.47 | 2,010 | B3U | B | 601 | ki | = | 300 | uM | -3.522879 | MOAD | Ki=300.0uM | P05089 | Arginase-1 | Nc1ncc(C[C@H]([NH3+])C(=O)[O-])[nH]1 | 170.172 | -3.1052 | 122.47 | 3 | 12 | 3 | 4 | 0.444097 |
3mg5 | 1.3 | 2,010 | BTN | A | 5100 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629 | Streptavidin,Streptavidin,Streptavidin | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
3mg5 | 1.3 | 2,010 | BTN | B | 5200 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629 | Streptavidin,Streptavidin,Streptavidin | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
3mg5 | 1.3 | 2,010 | BTN | C | 5300 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629 | Streptavidin,Streptavidin,Streptavidin | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
3mg5 | 1.3 | 2,010 | BTN | D | 5400 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629 | Streptavidin,Streptavidin,Streptavidin | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
3mhc | 1.698 | 2,010 | ARZ | A | 263 | ki | = | 11 | nM | -7.958607 | MOAD | Ki=11.0nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1nnc(NC(=O)[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)s1 | 342.446 | 1.3404 | 115.04 | 3 | 22 | 2 | 6 | 0.804385 |
3mhi | 1.7 | 2,010 | J90 | A | 264 | kd | = | 0.2 | uM | -6.69897 | MOAD | Kd=0.2uM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(CNc2nc[nH]c(=O)c2[N+](=O)[O-])cc1 | 325.306 | -0.0624 | 161.08 | 5 | 22 | 3 | 7 | 0.511944 |
3mhi | 1.7 | 2,010 | J90 | A | 263 | kd | = | 0.2 | uM | -6.69897 | MOAD | Kd=0.2uM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(CNc2nc[nH]c(=O)c2[N+](=O)[O-])cc1 | 325.306 | -0.0624 | 161.08 | 5 | 22 | 3 | 7 | 0.511944 |
3mhl | 1.9 | 2,010 | J71 | A | 265 | kd | = | 0.056 | uM | -7.251812 | MOAD | Kd=0.056uM | P00918 | Carbonic anhydrase 2 | COc1ncnc(NCc2ccc(S(N)(=O)=O)cc2)c1[N+](=O)[O-] | 339.333 | 0.6529 | 150.34 | 6 | 23 | 2 | 8 | 0.574919 |
3mhm | 1.5 | 2,010 | J75 | A | 264 | kd | = | 0.1 | uM | -7 | MOAD | Kd=0.1uM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(CNc2ncnc(NCc3ccccc3)c2[N+](=O)[O-])cc1 | 414.447 | 2.2564 | 153.14 | 8 | 29 | 3 | 8 | 0.374595 |
3mho | 1.15 | 2,010 | J43 | A | 265 | kd | = | 0.32 | uM | -6.49485 | MOAD | Kd=0.32uM | P00918 | Carbonic anhydrase 2 | CSc1nc(Cl)c(C=O)c(Nc2ccc(S(N)(=O)=O)cc2)n1 | 358.832 | 2.0554 | 115.04 | 5 | 22 | 2 | 7 | 0.363476 |
3mhu | 1.85 | 2,011 | EJZ | A | 314 | ki | = | 212.93 | uM | -3.671763 | MOAD | Ki=212.93uM | Q4QEW7 | Dihydroorotate dehydrogenase | O=C([O-])c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-] | 200.086 | -2.6651 | 148.99 | 2 | 14 | 2 | 6 | 0.392383 |
3mhu | 1.85 | 2,011 | EJZ | B | 314 | ki | = | 212.93 | uM | -3.671763 | MOAD | Ki=212.93uM | Q4QEW7 | Dihydroorotate dehydrogenase | O=C([O-])c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-] | 200.086 | -2.6651 | 148.99 | 2 | 14 | 2 | 6 | 0.392383 |
3mi2 | 1.2 | 2,010 | PFU | A | 1 | ki | = | 0.000001 | M | -6.102373 | MOAD | Ki=7.9e-07M | P11172,P11172 | Uridine 5'-monophosphate synthase,Uridine 5'-monophosphate synthase | NC(=O)c1[nH]nc([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1O | 337.181 | -3.7788 | 214.11 | 5 | 22 | 5 | 10 | 0.330299 |
3mi2 | 1.2 | 2,010 | PFU | B | 1 | ki | = | 0.000001 | M | -6.102373 | MOAD | Ki=7.9e-07M | P11172,P11172 | Uridine 5'-monophosphate synthase,Uridine 5'-monophosphate synthase | NC(=O)c1[nH]nc([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1O | 337.181 | -3.7788 | 214.11 | 5 | 22 | 5 | 10 | 0.330299 |
3mi3 | 2.38 | 2,010 | LYS | A | 1000 | ki | = | 3.56 | uM | -5.44855 | MOAD | Ki=3.56uM | Q9Y823,Q9Y823 | Homocitrate synthase, mitochondrial,Homocitrate synthase, mitochondrial | [NH3+]CCCC[C@H]([NH3+])C(=O)[O-] | 147.198 | -3.241 | 95.41 | 5 | 10 | 2 | 2 | 0.39959 |
3mi3 | 2.38 | 2,010 | LYS | B | 1000 | ki | = | 3.56 | uM | -5.44855 | MOAD | Ki=3.56uM | Q9Y823,Q9Y823 | Homocitrate synthase, mitochondrial,Homocitrate synthase, mitochondrial | [NH3+]CCCC[C@H]([NH3+])C(=O)[O-] | 147.198 | -3.241 | 95.41 | 5 | 10 | 2 | 2 | 0.39959 |
3miy | 1.67 | 2,010 | B49 | B | 2 | kd | = | 21 | nM | -7.677781 | MOAD | Kd=21.0nM | Q08881 | Tyrosine-protein kinase ITK/TSK | CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C | 399.49 | 1.91784 | 78.43 | 7 | 29 | 4 | 2 | 0.537026 |
3miy | 1.67 | 2,010 | B49 | A | 1 | kd | = | 21 | nM | -7.677781 | MOAD | Kd=21.0nM | Q08881 | Tyrosine-protein kinase ITK/TSK | CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C | 399.49 | 1.91784 | 78.43 | 7 | 29 | 4 | 2 | 0.537026 |
3mj1 | 1.72 | 2,010 | 614 | A | 1 | kd | = | 15 | nM | -7.823909 | MOAD | Kd=15.0nM | Q08881 | Tyrosine-protein kinase ITK/TSK | Cc1cc(Nc2nn(C3CCOCC3)c(=O)c3cc(C[NH+]4CCN(C)CC4)ccc23)[nH]n1 | 438.556 | 0.85342 | 92.51 | 5 | 32 | 3 | 7 | 0.547186 |
3mj2 | 1.9 | 2,010 | MJG | A | 1 | ic50 | = | 15 | nM | -7.823909 | MOAD | ic50=15.0nM | Q08881 | Tyrosine-protein kinase ITK/TSK | COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(C[NH2+][C@@H](C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1 | 624.853 | 4.66592 | 108.45 | 9 | 43 | 2 | 7 | 0.358548 |
3mj5 | 2.63 | 2,010 | GRM | A | 801 | ic50 | = | 320 | nM | -6.49485 | BindingDB | IC50=320nM | P0C6U8,P0C6U8 | Replicase polyprotein 1a,Replicase polyprotein 1a | C[C@H](c1cccc2ccccc12)[N@H+]1CC[C@@H](C(=O)NCc2ccc3c(c2)OCO3)CC1 | 417.529 | 3.2408 | 52 | 5 | 31 | 2 | 3 | 0.670216 |
3mj5 | 2.63 | 2,010 | GRM | B | 801 | ic50 | = | 320 | nM | -6.49485 | BindingDB | IC50=320nM | P0C6U8,P0C6U8 | Replicase polyprotein 1a,Replicase polyprotein 1a | C[C@H](c1cccc2ccccc12)[N@H+]1CC[C@@H](C(=O)NCc2ccc3c(c2)OCO3)CC1 | 417.529 | 3.2408 | 52 | 5 | 31 | 2 | 3 | 0.670216 |
3mjl | 1.9 | 2,010 | 2AI | A | 5001 | ki | = | 3,600,000 | nM | -2.443697 | BindingDB | Ki=3600000nM | P05089,P05089 | Arginase-1,Arginase-1 | Nc1ncc[nH]1 | 83.094 | -0.0081 | 54.7 | 0 | 6 | 2 | 2 | 0.463226 |
3mjl | 1.9 | 2,010 | 2AI | B | 5000 | ki | = | 3,600,000 | nM | -2.443697 | BindingDB | Ki=3600000nM | P05089 | Arginase-1 | Nc1ncc[nH]1 | 83.094 | -0.0081 | 54.7 | 0 | 6 | 2 | 2 | 0.463226 |
3mjx | 2.2 | 2,011 | BIT | A | 902 | ic50 | = | 4,900 | nM | -5.309804 | BindingDB | IC50=4900nM | P08799 | Myosin-2 heavy chain | Cc1ccc2c(c1)C(=O)[C@@]1(O)CCN(c3ccccc3)C1=N2 | 292.338 | 2.86272 | 52.9 | 1 | 22 | 1 | 4 | 0.87902 |
3mjy | 1.96 | 2,011 | IJZ | A | 314 | ki | = | 82.8 | uM | -4.08197 | MOAD | Ki=82.8uM | Q4QEW7 | Dihydroorotate dehydrogenase | Nc1c(C(=O)[O-])[nH]c(=O)[nH]c1=O | 170.104 | -2.9911 | 131.87 | 1 | 12 | 3 | 5 | 0.413044 |
3mjy | 1.96 | 2,011 | IJZ | B | 314 | ki | = | 82.8 | uM | -4.08197 | MOAD | Ki=82.8uM | Q4QEW7 | Dihydroorotate dehydrogenase | Nc1c(C(=O)[O-])[nH]c(=O)[nH]c1=O | 170.104 | -2.9911 | 131.87 | 1 | 12 | 3 | 5 | 0.413044 |
3mkn | 2.0 | 2,010 | DNB | A | 502 | ki | = | 76 | uM | -4.119186 | MOAD | Ki=76.0uM | C3T3U2,C3T3U2 | Putative uncharacterized protein YeiK,Putative uncharacterized protein YeiK | Nc1ccc([C@@H]2[NH2+][C@H](CO)[C@@H](O)[C@H]2O)cc1N | 240.283 | -2.4482 | 129.34 | 2 | 17 | 6 | 5 | 0.319659 |
3mkn | 2.0 | 2,010 | DNB | B | 502 | ki | = | 76 | uM | -4.119186 | MOAD | Ki=76.0uM | C3T3U2,C3T3U2 | Putative uncharacterized protein YeiK,Putative uncharacterized protein YeiK | Nc1ccc([C@@H]2[NH2+][C@H](CO)[C@@H](O)[C@H]2O)cc1N | 240.283 | -2.4482 | 129.34 | 2 | 17 | 6 | 5 | 0.319659 |
3mkn | 2.0 | 2,010 | DNB | C | 502 | ki | = | 76 | uM | -4.119186 | MOAD | Ki=76.0uM | C3T3U2,C3T3U2 | Putative uncharacterized protein YeiK,Putative uncharacterized protein YeiK | Nc1ccc([C@@H]2[NH2+][C@H](CO)[C@@H](O)[C@H]2O)cc1N | 240.283 | -2.4482 | 129.34 | 2 | 17 | 6 | 5 | 0.319659 |
3mkn | 2.0 | 2,010 | DNB | D | 502 | ki | = | 76 | uM | -4.119186 | MOAD | Ki=76.0uM | C3T3U2,C3T3U2 | Putative uncharacterized protein YeiK,Putative uncharacterized protein YeiK | Nc1ccc([C@@H]2[NH2+][C@H](CO)[C@@H](O)[C@H]2O)cc1N | 240.283 | -2.4482 | 129.34 | 2 | 17 | 6 | 5 | 0.319659 |
3ml2 | 1.8 | 2,011 | SU0 | A | 263 | ki | = | 9.1 | nM | -8.040959 | MOAD | Ki=9.1nM | P00918 | Carbonic anhydrase 2 | COc1ccc2c(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc(=O)oc2c1 | 388.401 | 1.6302 | 128.7 | 5 | 27 | 2 | 6 | 0.639338 |
3ml5 | 2.05 | 2,011 | AZM | A | 264 | kd | = | 17 | nM | -7.769551 | BindingDB | Ki=2.5nM,Kd=17nM,IC50=3440nM | P43166 | Carbonic anhydrase 7 | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 222.251 | -0.8561 | 115.04 | 2 | 13 | 2 | 6 | 0.631859 |
3mla | 1.75 | 2,010 | JJZ | A | 190 | ki | = | 10,000 | nM | -5 | BindingDB | Ki=1.0e+4nM,IC50=2.5e+4nM | C3L5T6,C3L5T6 | nicotinate-nucleotide adenylyltransferase,nicotinate-nucleotide adenylyltransferase | O=C(CCC(=O)Nc1cccc(Cl)c1)NN=Cc1c2ccccc2cc2ccccc12 | 429.907 | 5.5154 | 70.56 | 6 | 31 | 2 | 3 | 0.240634 |
3mlb | 1.8 | 2,010 | LJZ | A | 192 | ic50 | = | 16 | uM | -4.79588 | MOAD | ic50=16.0uM | C3L5T6,C3L5T6 | nicotinate-nucleotide adenylyltransferase,nicotinate-nucleotide adenylyltransferase | O=C(CCC(=O)Nc1ccccc1Cl)N=NC=c1ccc(=CN=NC(=O)CCC(=O)Nc2ccccc2Cl)cc1 | 579.444 | 5.2648 | 141.78 | 10 | 40 | 2 | 6 | 0.315954 |
3mmf | 1.5 | 2,011 | D9H | A | 263 | ki | = | 37 | nM | -7.431798 | MOAD | Ki=37.0nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(NCCO)n2)cc1 | 344.784 | 0.3202 | 143.12 | 6 | 22 | 4 | 8 | 0.586245 |
3mn5 | 1.5 | 2,010 | LAB | A | 376 | ic50 | = | 8,470 | nM | -5.072117 | BindingDB | IC50=8470nM | P68135 | Actin, alpha skeletal muscle | C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2 | 395.521 | 3.3034 | 84.86 | 1 | 27 | 2 | 6 | 0.523415 |
3mna | 1.5 | 2,011 | DWH | A | 263 | ki | = | 41 | nM | -7.387216 | MOAD | Ki=41.0nM | P00918 | Carbonic anhydrase 2 | COC(=O)CNc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1 | 372.794 | 0.5009 | 149.19 | 6 | 24 | 3 | 9 | 0.615638 |
3mo0 | 2.78 | 2,010 | SAH | A | 101 | ic50 | = | 230 | nM | -6.638272 | BindingDB | IC50=230nM | Q9H9B1 | Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
3mo0 | 2.78 | 2,010 | SAH | B | 102 | ic50 | = | 230 | nM | -6.638272 | BindingDB | IC50=230nM | Q9H9B1 | Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
3mo2 | 2.49 | 2,010 | E67 | A | 1 | kd | = | 244 | nM | -6.61261 | MOAD | Kd=244.0nM | Q9H9B1 | Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 | COc1cc2c(N[C@H]3CC[N@H+](Cc4ccccc4)CC3)nc(NCCC[NH+](C)C)nc2cc1OCCCCC[NH3+] | 552.788 | 1.0353 | 104.82 | 16 | 40 | 5 | 6 | 0.170209 |
3mo2 | 2.49 | 2,010 | E67 | B | 2 | kd | = | 244 | nM | -6.61261 | MOAD | Kd=244.0nM | Q9H9B1 | Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 | COc1cc2c(N[C@H]3CC[N@H+](Cc4ccccc4)CC3)nc(NCCC[NH+](C)C)nc2cc1OCCCCC[NH3+] | 552.788 | 1.0353 | 104.82 | 16 | 40 | 5 | 6 | 0.170209 |
3mo2 | 2.49 | 2,010 | E67 | C | 1236 | kd | = | 244 | nM | -6.61261 | MOAD | Kd=244.0nM | Q9H9B1 | Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 | COc1cc2c(N[C@H]3CC[N@H+](Cc4ccccc4)CC3)nc(NCCC[NH+](C)C)nc2cc1OCCCCC[NH3+] | 552.788 | 1.0353 | 104.82 | 16 | 40 | 5 | 6 | 0.170209 |
3mo2 | 2.49 | 2,010 | E67 | D | 4 | kd | = | 244 | nM | -6.61261 | MOAD | Kd=244.0nM | Q9H9B1 | Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 | COc1cc2c(N[C@H]3CC[N@H+](Cc4ccccc4)CC3)nc(NCCC[NH+](C)C)nc2cc1OCCCCC[NH3+] | 552.788 | 1.0353 | 104.82 | 16 | 40 | 5 | 6 | 0.170209 |
3mo5 | 2.14 | 2,010 | E72 | A | 1236 | kd | = | 136 | nM | -6.866461 | MOAD | Kd=136.0nM | Q9H9B1 | Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 | COc1cc2c(N[C@H]3CC[N@H+](CCCCC[NH3+])CC3)nc(NCCC[NH+](C)C)nc2cc1OCCCCC[NH3+] | 548.821 | -0.7527 | 132.46 | 19 | 39 | 6 | 6 | 0.12807 |
3mo5 | 2.14 | 2,010 | E72 | B | 2 | kd | = | 136 | nM | -6.866461 | MOAD | Kd=136.0nM | Q9H9B1 | Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 | COc1cc2c(N[C@H]3CC[N@H+](CCCCC[NH3+])CC3)nc(NCCC[NH+](C)C)nc2cc1OCCCCC[NH3+] | 548.821 | -0.7527 | 132.46 | 19 | 39 | 6 | 6 | 0.12807 |
3mo5 | 2.14 | 2,010 | E72 | C | 1236 | kd | = | 136 | nM | -6.866461 | MOAD | Kd=136.0nM | Q9H9B1 | Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 | COc1cc2c(N[C@H]3CC[N@H+](CCCCC[NH3+])CC3)nc(NCCC[NH+](C)C)nc2cc1OCCCCC[NH3+] | 548.821 | -0.7527 | 132.46 | 19 | 39 | 6 | 6 | 0.12807 |
3mo5 | 2.14 | 2,010 | E72 | D | 4 | kd | = | 136 | nM | -6.866461 | MOAD | Kd=136.0nM | Q9H9B1 | Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 | COc1cc2c(N[C@H]3CC[N@H+](CCCCC[NH3+])CC3)nc(NCCC[NH+](C)C)nc2cc1OCCCCC[NH3+] | 548.821 | -0.7527 | 132.46 | 19 | 39 | 6 | 6 | 0.12807 |
3moe | 1.25 | 2,010 | SPV | A | 1200 | ki | = | 50 | uM | -4.30103 | MOAD | Ki=50.0uM | P07379 | Phosphoenolpyruvate carboxykinase, cytosolic [GTP] | O=C([O-])C(=O)CS(=O)(=O)[O-] | 166.11 | -3.1494 | 114.4 | 3 | 10 | 0 | 6 | 0.322756 |
3mof | 1.75 | 2,010 | OXL | A | 1000 | ki | = | 860 | uM | -3.065502 | MOAD | Ki=860.0uM | P07379 | Phosphoenolpyruvate carboxykinase, cytosolic [GTP] | O=C([O-])C(=O)[O-] | 88.018 | -3.5138 | 80.26 | 0 | 6 | 0 | 4 | 0.287408 |
3mof | 1.75 | 2,010 | OXL | B | 1200 | ki | = | 860 | uM | -3.065502 | MOAD | Ki=860.0uM | P07379 | Phosphoenolpyruvate carboxykinase, cytosolic [GTP] | O=C([O-])C(=O)[O-] | 88.018 | -3.5138 | 80.26 | 0 | 6 | 0 | 4 | 0.287408 |
3moh | 2.1 | 2,010 | PGA | A | 900 | ki | = | 1,460 | uM | -2.835647 | MOAD | Ki=1460.0uM | P07379 | Phosphoenolpyruvate carboxykinase, cytosolic [GTP] | O=C([O-])COP(=O)([O-])[O-] | 153.006 | -3.4184 | 112.55 | 3 | 9 | 0 | 6 | 0.389879 |
3moh | 2.1 | 2,010 | PGA | B | 900 | ki | = | 1,460 | uM | -2.835647 | MOAD | Ki=1460.0uM | P07379 | Phosphoenolpyruvate carboxykinase, cytosolic [GTP] | O=C([O-])COP(=O)([O-])[O-] | 153.006 | -3.4184 | 112.55 | 3 | 9 | 0 | 6 | 0.389879 |
3mpm | 1.95 | 2,010 | 5LK | A | 1 | ic50 | = | 30 | nM | -7.522879 | MOAD | ic50=30.0nM | P06239 | Tyrosine-protein kinase Lck | C[NH+]1CCN(c2cccc(-c3cnn4c3N=C[C@H](c3ccc(O)cc3)[C@@H]4[NH3+])c2)CC1 | 404.518 | 0.8306 | 85.73 | 3 | 30 | 3 | 5 | 0.60452 |
3mpt | 1.89 | 2,010 | 1GK | A | 361 | ic50 | = | 0.25 | uM | -6.60206 | MOAD | ic50=0.25uM | Q16539 | Mitogen-activated protein kinase 14 | Cc1ccccc1C(=O)c1c[nH]c(C(=O)NCc2ccco2)c1 | 308.337 | 3.07712 | 75.1 | 5 | 23 | 2 | 3 | 0.711248 |
3mq4 | 2.8 | 2,010 | Z99 | A | 514 | ki | = | 990 | nM | -6.004365 | BindingDB | IC50=990nM,Ki=990nM | Q14831 | Metabotropic glutamate receptor 7 | [NH3+][C@](CC1c2ccccc2Oc2ccccc21)(C(=O)[O-])[C@H]1C[C@@H]1C(=O)[O-] | 352.366 | -0.5691 | 117.13 | 5 | 26 | 1 | 5 | 0.773301 |
3mqf | 1.951 | 2,011 | 20X | A | 920 | ic50 | = | 5.7 | uM | -5.244125 | MOAD | ic50=5.7uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(F)cc2)[C@H](O)[C@@H](O)[C@@H]1O | 359.379 | -1.5764 | 126.57 | 4 | 24 | 6 | 7 | 0.216171 |
3mqf | 1.951 | 2,011 | 20X | A | 998 | ic50 | = | 5.7 | uM | -5.244125 | MOAD | ic50=5.7uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(F)cc2)[C@H](O)[C@@H](O)[C@@H]1O | 359.379 | -1.5764 | 126.57 | 4 | 24 | 6 | 7 | 0.216171 |
3mrt | 1.98 | 2,011 | 12E | A | 998 | ic50 | = | 200 | uM | -3.69897 | MOAD | ic50=200.0uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccncc2)[C@H](O)[C@@H](O)[C@@H]1O | 342.377 | -2.3205 | 139.46 | 4 | 23 | 6 | 8 | 0.202091 |
3mrt | 1.98 | 2,011 | 12E | A | 920 | ic50 | = | 200 | uM | -3.69897 | MOAD | ic50=200.0uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccncc2)[C@H](O)[C@@H](O)[C@@H]1O | 342.377 | -2.3205 | 139.46 | 4 | 23 | 6 | 8 | 0.202091 |
3mrv | 1.94 | 2,011 | 16F | A | 920 | ic50 | = | 180 | uM | -3.744727 | MOAD | ic50=180.0uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](NC(=S)N/N=C/c2cccc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O | 357.388 | -2.0099 | 146.8 | 4 | 24 | 7 | 8 | 0.18444 |
3mrv | 1.94 | 2,011 | 16F | A | 998 | ic50 | = | 180 | uM | -3.744727 | MOAD | ic50=180.0uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](NC(=S)N/N=C\c2cccc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O | 357.388 | -2.0099 | 146.8 | 4 | 24 | 7 | 8 | 0.18444 |
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