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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1ajn | 2.36 | 1,997 | AAN | B | 559 | ki | = | 2.32 | mM | -2.634512 | MOAD | Ki=2.32mM | P06875,P06875 | PENICILLIN AMIDOHYDROLASE,PENICILLIN AMIDOHYDROLASE | O=C([O-])Cc1ccc([N+](=O)[O-])cc1 | 180.139 | -0.1128 | 83.27 | 3 | 13 | 0 | 4 | 0.479409 |
1ajp | 2.31 | 1,997 | OMD | A | 210 | ki | = | 5.85 | mM | -2.232844 | MOAD | Ki=5.85mM | P06875,P06875 | PENICILLIN AMIDOHYDROLASE,PENICILLIN AMIDOHYDROLASE | O=C([O-])Cc1cc(O)ccc1O | 167.14 | -0.6098 | 80.59 | 2 | 12 | 2 | 4 | 0.575592 |
1ajq | 2.05 | 1,997 | SPA | B | 559 | ki | = | 0.049 | mM | -4.309804 | MOAD | Ki=0.049mM | P06875,P06875 | PENICILLIN AMIDOHYDROLASE,PENICILLIN AMIDOHYDROLASE | O=C([O-])Cc1cccs1 | 141.171 | 0.0405 | 40.13 | 2 | 9 | 0 | 3 | 0.58308 |
1ajv | 2.0 | 1,997 | NMB | A | 501 | ki | = | 19.1 | nM | -7.718967 | MOAD | Ki=19.1nM | P03366,P03366 | HIV-1 PROTEASE,HIV-1 PROTEASE | O=S1(=O)N(Cc2ccccc2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1ccccc1 | 574.699 | 3.8662 | 99.54 | 10 | 41 | 2 | 6 | 0.29851 |
1ajx | 2.0 | 1,997 | AH1 | A | 500 | ki | = | 12.2 | nM | -7.91364 | MOAD | Ki=12.2nM | P03366,P03366 | HIV-1 PROTEASE,HIV-1 PROTEASE | O=C1N(Cc2ccccc2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1ccccc1 | 538.644 | 4.7414 | 82.47 | 10 | 40 | 2 | 5 | 0.304856 |
1akq | 1.9 | 1,998 | FMN | A | 149 | kd | = | 0.79 | nM | -9.102373 | MOAD | Kd=0.79nM | P00323 | FLAVODOXIN | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
1akr | 1.58 | 1,998 | FMN | A | 149 | kd | = | 0.82 | nM | -9.086186 | MOAD | Kd=0.82nM | P00323 | FLAVODOXIN | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
1akt | 1.8 | 1,998 | FMN | A | 149 | kd | = | 3.2 | nM | -8.49485 | MOAD | Kd=3.2nM | P00323 | FLAVODOXIN | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
1aku | 1.9 | 1,998 | FMN | A | 150 | kd | = | 746 | nM | -6.127261 | MOAD | Kd=746.0nM | P00323 | FLAVODOXIN | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
1akv | 2.0 | 1,998 | FMN | A | 152 | kd | = | 0.0026 | nM | -11.585027 | MOAD | Kd=0.0026nM | P00323 | FLAVODOXIN | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
1akw | 1.75 | 1,998 | FMN | A | 149 | kd | = | 2.6 | nM | -8.585027 | MOAD | Kd=2.6nM | P00323 | FLAVODOXIN | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
1al8 | 2.2 | 1,997 | DHP | A | 361 | ki | = | 4.8 | uM | -5.318759 | MOAD | Ki=4.8uM | P05414 | GLYCOLATE OXIDASE | CCCCCCCCCCC1=C(O)C(=O)NC1=O | 253.342 | 2.9857 | 66.4 | 9 | 18 | 2 | 3 | 0.49012 |
1alw | 2.03 | 1,998 | ISA | A | 11 | ki | = | 0.3 | uM | -6.522879 | MOAD | Ki=0.3uM | P04574 | CALPAIN | O=C([O-])[C@@H](S)Cc1ccc(I)cc1 | 307.132 | 0.882 | 40.13 | 3 | 13 | 1 | 3 | 0.665182 |
1alw | 2.03 | 1,998 | ISA | B | 12 | ki | = | 0.3 | uM | -6.522879 | MOAD | Ki=0.3uM | P04574 | CALPAIN | O=C([O-])[C@@H](S)Cc1ccc(I)cc1 | 307.132 | 0.882 | 40.13 | 3 | 13 | 1 | 3 | 0.665182 |
1am1 | 2.0 | 1,998 | ADP | A | 300 | kd | = | 132 | mM | -0.879426 | MOAD | Kd=132.0mM | P02829 | HEAT SHOCK PROTEIN 90 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 424.179 | -3.642 | 241.09 | 6 | 27 | 3 | 15 | 0.378904 |
1am6 | 2.0 | 1,998 | HAE | A | 555 | ic50 | = | 47 | uM | -4.327902 | MOAD | ic50=47.0uM | P00918 | CARBONIC ANHYDRASE | CC(=O)NO | 75.067 | -0.4883 | 49.33 | 0 | 5 | 2 | 2 | 0.301333 |
1amk | 1.83 | 1,997 | PGA | A | 600 | ki | = | 0.05 | mM | -4.30103 | MOAD | Ki=0.05mM | P48499 | TRIOSE PHOSPHATE ISOMERASE | O=C([O-])COP(=O)([O-])[O-] | 153.006 | -3.4184 | 112.55 | 3 | 9 | 0 | 6 | 0.389879 |
1amw | 1.85 | 1,998 | ADP | A | 300 | kd | = | 29 | uM | -4.537602 | MOAD | Kd=29.0uM | P02829 | HEAT SHOCK PROTEIN 90 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 424.179 | -3.642 | 241.09 | 6 | 27 | 3 | 15 | 0.378904 |
1anf | 1.67 | 1,997 | GLC-GLC | B | 1-2 | ki | = | 3.5 | uM | -5.455932 | MOAD | Ki=3.5uM | P0AEX9 | MALTODEXTRIN-BINDING PROTEIN | OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
1ao8 | NMR | 1,998 | MTX | A | 170 | ki | = | 0.004 | nM | -11.39794 | BindingDB | IC50=16nM,Ki=0.004000nM | P00381 | 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 |
1aoe | 1.6 | 1,998 | GW3 | A | 194 | ki | = | 0.22 | nM | -9.657577 | MOAD | Ki=0.22nM | P22906 | DIHYDROFOLATE REDUCTASE | CCC(CC)n1ccc2c3c(N)nc(N)nc3ccc21 | 269.352 | 3.11 | 82.75 | 3 | 20 | 2 | 5 | 0.764936 |
1aoe | 1.6 | 1,998 | GW3 | B | 194 | ki | = | 0.22 | nM | -9.657577 | MOAD | Ki=0.22nM | P22906 | DIHYDROFOLATE REDUCTASE | CCC(CC)n1ccc2c3c(N)nc(N)nc3ccc21 | 269.352 | 3.11 | 82.75 | 3 | 20 | 2 | 5 | 0.764936 |
1apb | 1.76 | 1,992 | FCA | A | 307 | kd | = | 1.51 | uM | -5.821023 | MOAD | Kd=1.51uM | P02924 | L-ARABINOSE-BINDING PROTEIN | C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O | 164.157 | -2.1938 | 90.15 | 0 | 11 | 4 | 5 | 0.326216 |
1apb | 1.76 | 1,992 | FCB | A | 308 | kd | = | 1.51 | uM | -5.821023 | MOAD | Kd=1.51uM | P02924 | L-ARABINOSE-BINDING PROTEIN | C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | 164.157 | -2.1938 | 90.15 | 0 | 11 | 4 | 5 | 0.326216 |
1apu | 1.8 | 1,994 | IVA-32L | I | 4-1 | ki | = | 1.6 | nM | -8.79588 | MOAD | Ki=1.6nM | P00798 | PROTEIN (PENICILLOPEPSIN) | CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C | 485.666 | 2.1591 | 133.83 | 15 | 34 | 4 | 6 | 0.262716 |
1apz | 2.3 | 1,996 | ASP | D | 552 | ki | = | 600,000 | nM | -3.221849 | BindingDB | Ki=600000nM | P20933,P20933,P20933 | ASPARTYLGLUCOSAMINIDASE,ASPARTYLGLUCOSAMINIDASE,ASPARTYLGLUCOSAMINIDASE | [NH3+][C@@H](CC(=O)[O-])C(=O)[O-] | 132.095 | -4.5132 | 107.9 | 3 | 9 | 1 | 4 | 0.416966 |
1apz | 2.3 | 1,996 | ASP | B | 551 | ki | = | 600,000 | nM | -3.221849 | BindingDB | Ki=600000nM | P20933,P20933,P20933 | ASPARTYLGLUCOSAMINIDASE,ASPARTYLGLUCOSAMINIDASE,ASPARTYLGLUCOSAMINIDASE | [NH3+][C@@H](CC(=O)[O-])C(=O)[O-] | 132.095 | -4.5132 | 107.9 | 3 | 9 | 1 | 4 | 0.416966 |
1aq7 | 2.2 | 1,998 | 34H-AG2 | B | 1-4 | ic50 | = | 0.9 | uM | -6.045757 | MOAD | ic50=0.9uM | P00760 | TRYPSIN | CC[C@@H](C)[C@@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N1[C@H](C(=O)NCCCCNC(N)=[NH2+])C[C@@H]2CC[C@@H](OS(=O)(=O)[O-])C[C@@H]21 | 654.787 | -1.9987 | 249.04 | 15 | 45 | 7 | 9 | 0.035819 |
1atl | 1.8 | 1,995 | 0QI | A | 301 | ki | = | 0.52 | uM | -6.283997 | MOAD | Ki=0.52uM | P15167 | Snake venom metalloproteinase atrolysin-D | COc1ccc(C[C@H](NC(=O)[C@@H](CS)CC(C)C)C(=O)[O-])cc1 | 338.449 | 1.0645 | 78.46 | 9 | 23 | 2 | 5 | 0.660228 |
1atl | 1.8 | 1,995 | 0QI | B | 311 | ki | = | 0.52 | uM | -6.283997 | MOAD | Ki=0.52uM | P15167 | Snake venom metalloproteinase atrolysin-D | COc1ccc(C[C@H](NC(=O)[C@@H](CS)CC(C)C)C(=O)[O-])cc1 | 338.449 | 1.0645 | 78.46 | 9 | 23 | 2 | 5 | 0.660228 |
1atp | 2.2 | 1,993 | ATP | E | 355 | kd | = | 60 | nM | -7.221849 | MOAD | Kd=60.0nM | P05132,P63248 | cAMP-DEPENDENT PROTEIN KINASE,PEPTIDE INHIBITOR PKI(5-24) | 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 |
1avn | 2.0 | 1,997 | HSM | A | 264 | kd | = | 0.125 | mM | -3.90309 | MOAD | Kd=0.125mM | P00918 | CARBONIC ANHYDRASE II | [NH3+]CCc1c[nH]cn1 | 112.156 | -0.8059 | 56.32 | 2 | 8 | 2 | 1 | 0.516436 |
1awf | 2.2 | 1,998 | ASP-LEU | I | 55-64 | ki | = | 0.97 | uM | -6.013228 | MOAD | Ki=0.97uM | P00734,P00734 | ALPHA THROMBIN,ALPHA THROMBIN | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)[O-])cc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-] | 1,357.369 | -11.1068 | 587.96 | 42 | 95 | 9 | 25 | 0.022011 |
1awi | 2.2 | 1,998 | PRO-PRO | P | 1-10 | kd | = | 90 | uM | -4.045757 | MOAD | Kd=90.0uM | P07737,P07737 | PROFILIN,PROFILIN | O=C([O-])[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1 | 989.185 | -2.6189 | 239.53 | 10 | 71 | 1 | 11 | 0.237919 |
1ax0 | 1.9 | 1,998 | A2G | A | 401 | kd | = | 0.000746 | M | -3.127105 | MOAD | Ka=1340.0M^-1 | P16404 | LECTIN | 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 |
1ax1 | 1.95 | 1,998 | BGC-GAL | C | 1-2 | kd | = | 0.000515 | M | -3.287802 | MOAD | Ka=1940.0M^-1 | P16404 | LECTIN | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
1ax2 | 1.95 | 1,998 | NDG-GAL | C | 1-2 | kd | = | 0.000103 | M | -3.988113 | MOAD | Ka=9730.0M^-1 | P16404 | LECTIN | CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@@H]1O | 383.35 | -5.2534 | 198.4 | 5 | 26 | 8 | 11 | 0.225556 |
1axr | 2.3 | 1,998 | HTP | A | 998 | ki | = | 540 | uM | -3.267606 | MOAD | Ki=540.0uM | P00489 | GLYCOGEN PHOSPHORYLASE | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2cn[nH][n+]21 | 202.19 | -3.0006 | 113.48 | 1 | 14 | 5 | 5 | 0.311377 |
1axz | 1.95 | 1,998 | GLA | A | 401 | kd | = | 0.000637 | M | -3.1959 | MOAD | Ka=1570.0M^-1 | P16404 | 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 |
1axz | 1.95 | 1,998 | GAL | A | 402 | kd | = | 0.000637 | M | -3.1959 | MOAD | Ka=1570.0M^-1 | P16404 | 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 |
1az1 | 1.8 | 1,998 | ALR | A | 318 | ki | = | 2,000 | nM | -5.69897 | BindingDB | IC50=79000nM,Ki=2000nM | P15121 | ALDOSE REDUCTASE | O=C([O-])CN1C(=O)c2cccc3cccc(c23)C1=O | 254.221 | 0.1857 | 77.51 | 2 | 19 | 0 | 4 | 0.716407 |
1az1 | 1.8 | 1,998 | ALR | A | 317 | ki | = | 2,000 | nM | -5.69897 | BindingDB | IC50=79000nM,Ki=2000nM | P15121 | ALDOSE REDUCTASE | O=C([O-])CN1C(=O)c2cccc3cccc(c23)C1=O | 254.221 | 0.1857 | 77.51 | 2 | 19 | 0 | 4 | 0.716407 |
1azl | 1.8 | 1,998 | FMN | A | 149 | kd | = | 2.4 | nM | -8.619789 | MOAD | Kd=2.4nM | P00323 | FLAVODOXIN | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
1azm | 2.0 | 1,994 | AZM | A | 262 | kd | = | 1,400 | nM | -5.853872 | BindingDB | Ki=250nM,Kd=1400nM,IC50=5.8nM | P00915 | CARBONIC ANHYDRASE I | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 222.251 | -0.8561 | 115.04 | 2 | 13 | 2 | 6 | 0.631859 |
1b05 | 2.0 | 1,998 | LYS-LYS | B | 1-3 | kd | = | 75 | nM | -7.124939 | MOAD | Kd=75.0nM | P06202 | PERIPLASMIC OLIGOPEPTIDE-BINDING PROTEIN | [NH3+]CCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] | 379.527 | -4.9294 | 181.25 | 14 | 25 | 6 | 5 | 0.130667 |
1b0h | 1.9 | 1,998 | LYS-LYS | B | 601-603 | kd | = | 0.2 | uM | -6.69897 | MOAD | Kd=0.2uM | P06202 | PERIPLASMIC OLIGOPEPTIDE-BINDING PROTEIN | [NH3+]CCCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] | 473.618 | -2.4633 | 181.25 | 15 | 34 | 5 | 4 | 0.179954 |
1b1h | 1.8 | 1,998 | LYS-LYS | B | 1-3 | kd | = | 0.093 | uM | -7.031517 | MOAD | Kd=0.093uM | P06202 | PROTEIN (OLIGO-PEPTIDE BINDING PROTEIN) | [NH3+]CCCC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] | 437.585 | -3.2264 | 181.25 | 16 | 31 | 5 | 4 | 0.170617 |
1b2h | 1.9 | 1,998 | LYS-LYS | B | 1-3 | kd | = | 29 | uM | -4.537602 | MOAD | Kd=29.0uM | P06202 | PERIPLASMIC OLIGOPEPTIDE-BINDING PROTEIN | [NH3+]CCCC[C@H](NC(=O)[C@H](CCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] | 391.537 | -5.8371 | 208.89 | 16 | 27 | 6 | 4 | 0.14191 |
1b2i | NMR | 1,999 | AMH | A | 84 | kd | = | 1,100 | nM | -5.958607 | BindingDB | Kd=1100nM,IC50=3100nM,Ki=25000000nM | P00747 | PROTEIN (PLASMINOGEN) | [NH3+]C[C@H]1CC[C@H](C(=O)[O-])CC1 | 157.213 | -1.2154 | 67.77 | 2 | 11 | 1 | 2 | 0.5459 |
1b32 | 1.75 | 1,998 | LYS-LYS | B | 1-3 | kd | = | 79 | nM | -7.102373 | MOAD | Kd=79.0nM | P06202 | PROTEIN (OLIGO-PEPTIDE BINDING PROTEIN) | CSCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] | 407.581 | -4.1061 | 181.25 | 16 | 27 | 5 | 5 | 0.162686 |
1b38 | 2.0 | 1,998 | ATP | A | 381 | kd | = | 0.254 | uM | -6.595166 | MOAD | Kd=0.254uM | P24941 | PROTEIN (CELL DIVISION PROTEIN KINASE 2) | 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 |
1b39 | 2.1 | 1,998 | ATP | A | 381 | kd | = | 0.12 | uM | -6.920819 | MOAD | Kd=0.12uM | P24941 | PROTEIN (CELL DIVISION PROTEIN KINASE 2) | 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 |
1b3d | 2.3 | 1,999 | S27 | B | 401 | ic50 | = | 24 | nM | -7.619789 | BindingDB | IC50=24nM | P08254 | STROMELYSIN-1 | CC(C)C[C@H](C(=O)NO)N(Cc1ccccc1)[P@](C)(=O)c1ccccc1 | 374.421 | 3.6421 | 69.64 | 8 | 26 | 2 | 3 | 0.420465 |
1b3f | 1.8 | 1,998 | LYS-LYS | B | 1-3 | kd | = | 130 | nM | -6.886057 | MOAD | Kd=130.0nM | P06202 | PROTEIN (OLIGO-PEPTIDE BINDING PROTEIN) | [NH3+]CCCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] | 413.523 | -4.8934 | 209.93 | 15 | 29 | 6 | 5 | 0.155651 |
1b3g | 2.0 | 1,998 | LYS-LYS | B | 1-3 | kd | = | 200 | nM | -6.69897 | MOAD | Kd=200.0nM | P06202 | PROTEIN (OLIGO-PEPTIDE BINDING PROTEIN) | CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] | 389.541 | -3.8131 | 181.25 | 15 | 27 | 5 | 4 | 0.180082 |
1b3h | 2.0 | 1,998 | LYS-LYS | B | 1-3 | kd | = | 0.62 | uM | -6.207608 | MOAD | Kd=0.62uM | P06202 | PERIPLASMIC OLIGOPEPTIDE-BINDING PROTEIN | [NH3+]CCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] | 429.606 | -2.8888 | 181.25 | 15 | 30 | 5 | 4 | 0.175302 |
1b3l | 2.0 | 1,998 | LYS-LYS | D | 1-3 | kd | = | 1,300 | nM | -5.886057 | MOAD | Kd=1300.0nM | P06202 | PROTEIN (OLIGO-PEPTIDE BINDING PROTEIN) | [NH3+]CCCC[C@H](NC(=O)CNC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] | 333.433 | -5.2278 | 181.25 | 13 | 23 | 5 | 4 | 0.211237 |
1b3l | 2.0 | 1,998 | LYS-LYS | B | 1-3 | kd | = | 1,300 | nM | -5.886057 | MOAD | Kd=1300.0nM | P06202 | PROTEIN (OLIGO-PEPTIDE BINDING PROTEIN) | [NH3+]CCCC[C@H](NC(=O)CNC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] | 333.433 | -5.2278 | 181.25 | 13 | 23 | 5 | 4 | 0.211237 |
1b42 | 2.2 | 1,999 | M1A | A | 600 | kd | = | 97.9 | uM | -4.009217 | MOAD | Kd=97.9uM | P07617 | VP39 | C[n+]1cnc2[nH]cnc2c1N | 150.165 | -0.6354 | 71.47 | 0 | 11 | 2 | 3 | 0.490764 |
1b46 | 1.8 | 1,999 | LYS-LYS | B | 1-3 | kd | = | 5,200 | nM | -5.283997 | MOAD | Kd=5200.0nM | P06202 | PROTEIN (OLIGO-PEPTIDE BINDING PROTEIN) | [NH3+]CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] | 373.498 | -4.353 | 172.46 | 12 | 26 | 4 | 4 | 0.25327 |
1b4d | 2.0 | 1,998 | CRA | A | 998 | ki | = | 15.6 | uM | -4.806875 | MOAD | Ki=15.6uM | P00489 | PROTEIN (GLYCOGEN PHOSPHORYLASE B) | COC(=O)N[C@]1(C(N)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 280.233 | -4.0022 | 171.57 | 3 | 19 | 6 | 8 | 0.303273 |
1b4h | 1.9 | 1,998 | LYS-LYS | B | 1-3 | kd | = | 3.44 | uM | -5.463442 | MOAD | Kd=3.44uM | P06202 | PERIPLASMIC OLIGO-PEPTIDE BINDING PROTEIN | [NH3+]CCCC[C@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] | 377.51 | -6.2272 | 208.89 | 15 | 26 | 6 | 4 | 0.153743 |
1b4z | 1.75 | 1,999 | LYS-LYS | B | 1-3 | kd | = | 5,900 | nM | -5.229148 | MOAD | Kd=5900.0nM | P06202 | PROTEIN (OLIGO-PEPTIDE BINDING PROTEIN) | [NH3+]CCCC[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] | 390.461 | -6.7192 | 221.38 | 15 | 27 | 5 | 6 | 0.170736 |
1b51 | 1.8 | 1,999 | LYS-LYS | B | 1-3 | kd | = | 43 | nM | -7.366532 | MOAD | Kd=43.0nM | P06202 | PROTEIN (OLIGO-PEPTIDE BINDING PROTEIN) | [NH3+]CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] | 363.459 | -5.8669 | 201.48 | 14 | 25 | 6 | 5 | 0.16644 |
1b52 | 2.3 | 1,999 | LYS-LYS | B | 1-3 | kd | = | 76 | nM | -7.119186 | MOAD | Kd=76.0nM | P06202 | PROTEIN (OLIGO-PEPTIDE BINDING PROTEIN) | C[C@@H](O)[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] | 377.486 | -5.4784 | 201.48 | 14 | 26 | 6 | 5 | 0.163552 |
1b55 | 2.4 | 1,999 | 4IP | B | 172 | kd | = | 40 | nM | -7.39794 | MOAD | Kd=40.0nM | Q06187,Q06187 | TYROSINE-PROTEIN KINASE BTK,TYROSINE-PROTEIN KINASE BTK | O=P([O-])([O-])O[C@H]1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O | 492.008 | -8.4226 | 330.14 | 8 | 28 | 2 | 18 | 0.296895 |
1b55 | 2.4 | 1,999 | 4IP | A | 171 | kd | = | 40 | nM | -7.39794 | MOAD | Kd=40.0nM | Q06187,Q06187 | TYROSINE-PROTEIN KINASE BTK,TYROSINE-PROTEIN KINASE BTK | O=P([O-])([O-])O[C@H]1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O | 492.008 | -8.4226 | 330.14 | 8 | 28 | 2 | 18 | 0.296895 |
1b58 | 1.8 | 1,999 | LYS-LYS | B | 1-3 | kd | = | 260 | nM | -6.585027 | MOAD | Kd=260.0nM | P06202 | PROTEIN (OLIGO-PEPTIDE BINDING PROTEIN) | [NH3+]CCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] | 439.557 | -3.9109 | 201.48 | 15 | 31 | 6 | 5 | 0.151257 |
1b5h | 1.9 | 1,998 | LYS-LYS | B | 1-3 | kd | = | 0.97 | uM | -6.013228 | MOAD | Kd=0.97uM | P06202 | OLIGO-PEPTIDE BINDING PROTEIN | [NH3+]CCCC[C@H](NC(=O)[C@H](C[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] | 363.483 | -6.6173 | 208.89 | 14 | 25 | 6 | 4 | 0.166131 |
1b5i | 1.9 | 1,999 | LYS-LYS | B | 1-3 | kd | = | 90 | nM | -7.045757 | MOAD | Kd=90.0nM | P06202 | PROTEIN (OLIGO-PEPTIDE BINDING PROTEIN) | NC(=O)C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] | 390.485 | -5.9838 | 224.34 | 15 | 27 | 6 | 5 | 0.149662 |
1b5j | 1.8 | 1,999 | LYS-LYS | B | 1-3 | kd | = | 37 | nM | -7.431798 | MOAD | Kd=37.0nM | P06202 | PROTEIN (OLIGO-PEPTIDE BINDING PROTEIN) | NC(=O)CC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] | 404.512 | -5.5937 | 224.34 | 16 | 28 | 6 | 5 | 0.137908 |
1b6h | 1.8 | 1,998 | LYS-LYS | B | 1-3 | kd | = | 0.015 | uM | -7.823909 | MOAD | Kd=0.015uM | P06202 | Periplasmic oligopeptide-binding protein | CCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] | 375.514 | -4.0591 | 181.25 | 15 | 26 | 5 | 4 | 0.182674 |
1b6k | 1.85 | 2,000 | PI5 | A | 201 | ki | = | 1.8 | nM | -8.744727 | MOAD | Ki=1.8nM | P03369,P03369 | RETROPEPSIN,RETROPEPSIN | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([NH2+]C[C@@H](O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)N2CCCC2=O)Cc2ccc(cc2)OCCCNC1=O | 680.867 | 1.0317 | 173.91 | 12 | 49 | 6 | 7 | 0.194296 |
1b6l | 1.75 | 2,000 | PI4 | A | 201 | ki | = | 5 | nM | -8.30103 | MOAD | Ki=5.0nM | P03369,P03369 | RETROPEPSIN,RETROPEPSIN | CC(C)(C)NC(=O)[C@@H]1CCCC[N@H+]1C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1 | 546.689 | -1.0403 | 164.29 | 6 | 39 | 6 | 6 | 0.266852 |
1b6m | 1.85 | 2,000 | PI6 | B | 201 | ki | = | 4 | nM | -8.39794 | MOAD | Ki=4.0nM | P03369,P03369 | RETROPEPSIN,RETROPEPSIN | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)OCCCNC1=O | 597.777 | 2.0876 | 142.6 | 9 | 43 | 5 | 6 | 0.299739 |
1b6p | 2.0 | 2,000 | PI7 | A | 201 | ki | = | 3 | nM | -8.522879 | MOAD | Ki=3.0nM | P03369,P03369 | RETROPEPSIN,RETROPEPSIN | CCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)[C@H](O)C[NH2+][C@H]1Cc2ccc(cc2)OCCCNC(=O)[C@H]([C@@H](C)CC)NC1=O)C(C)C | 668.856 | 0.9355 | 182.7 | 13 | 48 | 7 | 7 | 0.165764 |
1b74 | 2.3 | 2,000 | DGN | A | 538 | ki | = | 50 | mM | -1.30103 | MOAD | Ki=50.0mM | P56868 | GLUTAMATE RACEMASE | NC(=O)CC[C@@H]([NH3+])C(=O)[O-] | 146.146 | -3.3877 | 110.86 | 4 | 10 | 2 | 3 | 0.431057 |
1b7h | 2.0 | 1,998 | LYS-LYS | B | 1-3 | kd | = | 0.0095 | uM | -8.022276 | MOAD | Kd=0.0095uM | P06202 | Periplasmic oligopeptide-binding protein | CCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] | 389.541 | -3.669 | 181.25 | 16 | 27 | 5 | 4 | 0.170609 |
1b8n | 2.0 | 1,999 | IMG | A | 600 | ki | = | 30 | pM | -10.522879 | MOAD | Ki=30.0pM | P55859 | PURINE NUCLEOSIDE PHOSPHORYLASE | Nc1nc2c([C@@H]3[NH2+][C@H](CO)[C@@H](O)[C@H]3O)c[nH]c2c(=O)[nH]1 | 282.28 | -3.4658 | 164.86 | 2 | 20 | 7 | 6 | 0.302195 |
1b8o | 1.5 | 1,999 | IMH | A | 600 | ki | = | 23 | pM | -10.638272 | MOAD | Ki=23.0pM | P55859 | PURINE NUCLEOSIDE PHOSPHORYLASE | O=c1[nH]cnc2c([C@@H]3[NH2+][C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 | 267.265 | -3.048 | 138.84 | 2 | 19 | 6 | 5 | 0.343065 |
1b8y | 2.0 | 1,999 | IN7 | A | 502 | ki | = | 14 | nM | -7.853872 | MOAD | Ki=14.0nM | P08254 | PROTEIN (STROMELYSIN-1) | O=C([O-])CNS(=O)(=O)c1ccc(N2CCC(c3ccccc3)CC2)cc1 | 373.454 | 1.0988 | 89.54 | 6 | 26 | 1 | 5 | 0.818956 |
1b9j | 1.8 | 1,999 | LYS-LYS | B | 1-3 | kd | = | 1,100 | nM | -5.958607 | MOAD | Kd=1100.0nM | P06202 | PROTEIN (OLIGO-PEPTIDE BINDING PROTEIN) | CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] | 389.541 | -3.8131 | 181.25 | 15 | 27 | 5 | 4 | 0.180082 |
1b9s | 2.5 | 1,999 | FDI | A | 468 | ic50 | > | 667 | uM | -3.175874 | MOAD | ic50>667.0uM | P03474 | PROTEIN (NEURAMINIDASE) | CCC(CC)C(=O)Nc1cc(C(=O)[O-])ccc1NC(C)=O | 291.327 | 1.3832 | 98.33 | 6 | 21 | 2 | 4 | 0.82687 |
1b9t | 2.4 | 1,999 | RAI | A | 468 | ic50 | = | 8 | uM | -5.09691 | MOAD | ic50=8.0uM | P03474 | PROTEIN (NEURAMINIDASE) | NC(=[NH2+])Nc1cc(C(=O)[O-])ccc1N1C(=O)CCC1(CO)CO | 322.321 | -3.614 | 164.54 | 5 | 23 | 5 | 5 | 0.275671 |
1b9v | 2.35 | 1,999 | RA2 | A | 468 | ic50 | = | 224 | uM | -3.649752 | MOAD | ic50=224.0uM | P03474 | PROTEIN (NEURAMINIDASE) | CCC(CC)Nc1cc(C(=O)[O-])ccc1N1C(=O)CCC1(CO)CO | 349.407 | 0.5008 | 112.93 | 8 | 25 | 3 | 6 | 0.629882 |
1bai | 2.4 | 1,999 | 0Q4 | A | 125 | ki | = | 20 | nM | -7.69897 | MOAD | Ki=20.0nM | P03322,P03322 | PROTEASE,PROTEASE | CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)[NH2+]C[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(C)C)C(N)=O | 834.077 | -5.4332 | 336.61 | 29 | 59 | 11 | 8 | 0.020677 |
1bap | 1.75 | 1,992 | ARA | A | 307 | kd | = | 0.14 | uM | -6.853872 | MOAD | Kd=0.14uM | P02924 | L-ARABINOSE-BINDING PROTEIN | O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1O | 150.13 | -2.5823 | 90.15 | 0 | 10 | 4 | 5 | 0.30425 |
1bap | 1.75 | 1,992 | ARB | A | 308 | kd | = | 0.14 | uM | -6.853872 | MOAD | Kd=0.14uM | P02924 | L-ARABINOSE-BINDING 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 |
1bb6 | 2.0 | 1,999 | UMG | A | 130 | kd | = | 0.000002 | M | -5.69897 | MOAD | Ka=500000.0M^-1 | P11941 | LYSOZYME | CC(=O)N[C@H]1[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O | 785.753 | -4.64008 | 314.5 | 12 | 55 | 10 | 18 | 0.090496 |
1bb7 | 2.0 | 1,999 | GUM | A | 130 | kd | = | 0.000067 | M | -4.176091 | MOAD | Ka=15000.0M^-1 | P11941 | LYSOZYME | CC(=O)N[C@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O | 582.559 | -2.60808 | 226.48 | 8 | 41 | 7 | 13 | 0.158614 |
1bcd | 1.9 | 1,993 | FMS | A | 500 | kd | = | 2 | nM | -8.69897 | MOAD | Kd=2.0nM | P00918 | CARBONIC ANHYDRASE II | NS(=O)(=O)C(F)(F)F | 149.093 | -0.2053 | 60.16 | 0 | 8 | 1 | 2 | 0.517815 |
1bcj | 2.1 | 1,998 | NGA | 1 | 1 | kd | = | 0.2 | mM | -3.69897 | MOAD | Kd=0.2mM | P19999 | MANNOSE-BINDING PROTEIN-A | 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 |
1bcj | 2.1 | 1,998 | NGA | 2 | 1 | kd | = | 0.2 | mM | -3.69897 | MOAD | Kd=0.2mM | P19999 | MANNOSE-BINDING PROTEIN-A | 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 |
1bcj | 2.1 | 1,998 | NGA | 3 | 1 | kd | = | 0.2 | mM | -3.69897 | MOAD | Kd=0.2mM | P19999 | MANNOSE-BINDING PROTEIN-A | 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 |
1bcu | 2.0 | 1,998 | PRL | H | 280 | kd | = | 0.53 | mM | -3.275724 | MOAD | Kd=0.53mM | P00734,P00734 | ALPHA-THROMBIN,ALPHA-THROMBIN | Nc1ccc2cc3ccc(N)cc3nc2c1 | 209.252 | 2.5524 | 64.93 | 0 | 16 | 2 | 3 | 0.441447 |
1bf3 | 2.2 | 1,998 | PHB | A | 396 | kd | = | 120 | uM | -3.920819 | MOAD | Kd=120.0uM | P00438 | P-HYDROXYBENZOATE HYDROXYLASE | O=C([O-])c1ccc(O)cc1 | 137.114 | -0.2443 | 60.36 | 1 | 10 | 1 | 3 | 0.580454 |
1bfv | 2.1 | 1,997 | STG | H | 200 | kd | ~ | 0 | M | -7 | MOAD | Ka~10000000.0M^-1 | P18529,P01631 | FV4155,FV4155 | C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O | 463.503 | -1.1893 | 159.74 | 3 | 33 | 5 | 9 | 0.371375 |
1bgq | 2.5 | 1,999 | RDC | A | 300 | kd | = | 2.7 | nM | -8.568636 | MOAD | Kd=2.7nM | P02829 | HEAT SHOCK PROTEIN 90 | C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 | 364.781 | 2.6916 | 96.36 | 0 | 25 | 2 | 6 | 0.542437 |
1bhf | 1.8 | 1,998 | ACE-ILE | I | 251-255 | kd | = | 42 | uM | -4.376751 | MOAD | Kd=42.0uM | P06239 | T-LYMPHOCYTE-SPECIFIC PROTEIN TYROSINE KINASE P56LCK | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(CC(=O)[O-])cc1)NC(C)=O)C(=O)[O-] | 632.623 | -5.6632 | 276.92 | 20 | 45 | 4 | 12 | 0.104675 |
1bhx | 2.3 | 1,998 | R56 | F | 1 | ki | = | 0.145 | uM | -6.838632 | MOAD | Ki=0.145uM | P00734,P00734,P00734 | ALPHA THROMBIN,ALPHA THROMBIN,ALPHA THROMBIN | NC(=[NH2+])NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N21 | 469.613 | -2.2918 | 159.22 | 9 | 31 | 5 | 5 | 0.15457 |
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