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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2q11 | 2.4 | 2,007 | XX4 | C | 503 | ki | = | 900 | nM | -6.045757 | MOAD | Ki=900.0nM | P56817 | Beta-secretase 1 | CN(C(=O)CCN1Cc2cc(C(=O)c3ccccc3)ccc2[NH+]=C1N)C1CCCCC1 | 419.549 | 1.9412 | 80.61 | 6 | 31 | 2 | 4 | 0.701562 |
2q15 | 2.4 | 2,007 | 3MR | A | 386 | ki | = | 11 | nM | -7.958607 | MOAD | Ki=11.0nM | P56817 | Beta-secretase 1 | CN(C(=O)CC[C@@H](C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2[NH+]=C1N)C1CCCCC1 | 503.711 | 4.8415 | 72.77 | 8 | 37 | 2 | 4 | 0.540663 |
2q1b | 1.7 | 2,007 | LSA | A | 500 | ki | = | 5,950 | nM | -5.225483 | MOAD | Ki=5950.0nM | P00918 | Carbonic anhydrase 2 | O=C1NS(=O)(=O)c2ccccc21 | 183.188 | 0.1187 | 63.24 | 0 | 12 | 1 | 3 | 0.620917 |
2q1j | 1.9 | 2,007 | FXI | A | 801 | ic50 | = | 0.0008 | uM | -9.09691 | MOAD | ic50=0.0008uM | P00742,P00742 | Activated factor Xa heavy chain (EC 3.4.21.6),Factor X light chain (EC 3.4.21.6) | CCCCN(C(=O)Nc1ccc(Cl)cc1)C1(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)CC1 | 558.075 | 6.3549 | 95.58 | 9 | 38 | 2 | 4 | 0.320069 |
2q1l | 2.05 | 2,007 | 882 | A | 877 | ic50 | = | 12.4 | nM | -7.906578 | MOAD | ic50=12.4nM | P04035,P04035 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase | CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccccc1 | 575.632 | 5.118 | 114.62 | 12 | 42 | 3 | 6 | 0.217074 |
2q1l | 2.05 | 2,007 | 882 | A | 876 | ic50 | = | 12.4 | nM | -7.906578 | MOAD | ic50=12.4nM | P04035,P04035 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase | CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccccc1 | 575.632 | 5.118 | 114.62 | 12 | 42 | 3 | 6 | 0.217074 |
2q1l | 2.05 | 2,007 | 882 | C | 876 | ic50 | = | 12.4 | nM | -7.906578 | MOAD | ic50=12.4nM | P04035,P04035 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase | CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccccc1 | 575.632 | 5.118 | 114.62 | 12 | 42 | 3 | 6 | 0.217074 |
2q1l | 2.05 | 2,007 | 882 | D | 876 | ic50 | = | 12.4 | nM | -7.906578 | MOAD | ic50=12.4nM | P04035,P04035 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase | CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccccc1 | 575.632 | 5.118 | 114.62 | 12 | 42 | 3 | 6 | 0.217074 |
2q1q | 1.9 | 2,007 | OSP | A | 300 | ki | = | 7 | nM | -8.154902 | MOAD | Ki=7.0nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1 | 290.366 | 0.264 | 97.54 | 2 | 18 | 1 | 4 | 0.844619 |
2q2a | 1.79 | 2,008 | ARG | B | 903 | kd | = | 0.039 | uM | -7.408935 | MOAD | Kd=0.039uM | D0VWX8 | ArtJ | NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] | 175.212 | -5.2096 | 131.41 | 5 | 12 | 4 | 2 | 0.188746 |
2q2a | 1.79 | 2,008 | ARG | D | 905 | kd | = | 0.039 | uM | -7.408935 | MOAD | Kd=0.039uM | D0VWX8 | ArtJ | NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] | 175.212 | -5.2096 | 131.41 | 5 | 12 | 4 | 2 | 0.188746 |
2q2a | 1.79 | 2,008 | ARG | C | 902 | kd | = | 0.039 | uM | -7.408935 | MOAD | Kd=0.039uM | D0VWX8 | ArtJ | NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] | 175.212 | -5.2096 | 131.41 | 5 | 12 | 4 | 2 | 0.188746 |
2q2a | 1.79 | 2,008 | ARG | A | 904 | kd | = | 0.039 | uM | -7.408935 | MOAD | Kd=0.039uM | D0VWX8 | ArtJ | NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] | 175.212 | -5.2096 | 131.41 | 5 | 12 | 4 | 2 | 0.188746 |
2q2c | 2.35 | 2,008 | HIS | D | 505 | kd | = | 0.42 | uM | -6.376751 | MOAD | Kd=0.42uM | D0VWX8 | ArtJ | [NH3+][C@@H](Cc1c[nH]cn1)C(=O)[O-] | 155.157 | -2.6874 | 96.45 | 3 | 11 | 2 | 3 | 0.49717 |
2q2c | 2.35 | 2,008 | HIS | A | 504 | kd | = | 0.42 | uM | -6.376751 | MOAD | Kd=0.42uM | D0VWX8 | ArtJ | [NH3+][C@@H](Cc1c[nH]cn1)C(=O)[O-] | 155.157 | -2.6874 | 96.45 | 3 | 11 | 2 | 3 | 0.49717 |
2q2c | 2.35 | 2,008 | HIS | C | 502 | kd | = | 0.42 | uM | -6.376751 | MOAD | Kd=0.42uM | D0VWX8 | ArtJ | [NH3+][C@@H](Cc1c[nH]cn1)C(=O)[O-] | 155.157 | -2.6874 | 96.45 | 3 | 11 | 2 | 3 | 0.49717 |
2q2c | 2.35 | 2,008 | HIS | B | 506 | kd | = | 0.42 | uM | -6.376751 | MOAD | Kd=0.42uM | D0VWX8 | ArtJ | [NH3+][C@@H](Cc1c[nH]cn1)C(=O)[O-] | 155.157 | -2.6874 | 96.45 | 3 | 11 | 2 | 3 | 0.49717 |
2q2y | 2.5 | 2,007 | MKR | A | 604 | ic50 | = | 1.6 | nM | -8.79588 | MOAD | ic50=1.6nM | P52732 | Kinesin-like protein KIF11 | CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCC[NH+]1CCN(C(C)=O)CC1)c1ccccc1 | 479.576 | 1.8169 | 66.65 | 6 | 35 | 1 | 5 | 0.686634 |
2q2y | 2.5 | 2,007 | MKR | B | 605 | ic50 | = | 1.6 | nM | -8.79588 | MOAD | ic50=1.6nM | P52732 | Kinesin-like protein KIF11 | CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCC[NH+]1CCN(C(C)=O)CC1)c1ccccc1 | 479.576 | 1.8169 | 66.65 | 6 | 35 | 1 | 5 | 0.686634 |
2q38 | 1.95 | 2,007 | LSA | A | 503 | ki | = | 5,950 | nM | -5.225483 | MOAD | Ki=5950.0nM | P00918 | Carbonic anhydrase 2 | O=C1NS(=O)(=O)c2ccccc21 | 183.188 | 0.1187 | 63.24 | 0 | 12 | 1 | 3 | 0.620917 |
2q38 | 1.95 | 2,007 | LSA | A | 504 | ki | = | 5,950 | nM | -5.225483 | MOAD | Ki=5950.0nM | P00918 | Carbonic anhydrase 2 | O=C1NS(=O)(=O)c2ccccc21 | 183.188 | 0.1187 | 63.24 | 0 | 12 | 1 | 3 | 0.620917 |
2q3c | 2.1 | 2,007 | ASP-ILE | B | 1-4 | ki | = | 5 | uM | -5.30103 | MOAD | Ki=5.0uM | P9WP55 | Cysteine synthase A | CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)[O-] | 479.51 | -4.7777 | 215.43 | 14 | 34 | 5 | 8 | 0.174021 |
2q54 | 1.85 | 2,007 | MU1 | B | 200 | ki | = | 0.98 | nM | -9.008774 | MOAD | Ki=0.98nM | O38710,O38710 | Protease,Protease | CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(C(C)=O)c2)C(=O)O1)C(C)C | 656.78 | 3.5811 | 154.14 | 15 | 48 | 4 | 7 | 0.182476 |
2q55 | 1.9 | 2,007 | MU0 | B | 200 | ki | = | 2.04 | nM | -8.69037 | MOAD | Ki=2.04nM | O38719,O38719 | Protease,Protease | CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1)N1CCCNC1=O | 655.796 | 3.6577 | 140.31 | 14 | 48 | 4 | 6 | 0.209144 |
2q58 | 2.37 | 2,007 | ZOL | B | 2 | ki | = | 0.05 | nM | -10.30103 | BindingDB | IC50=30.1nM,Ki=0.050nM | Q5CR09,Q5CR09 | Farnesyl pyrophosphate synthase,Farnesyl pyrophosphate synthase | O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-] | 268.058 | -3.6434 | 164.43 | 4 | 16 | 1 | 9 | 0.545608 |
2q58 | 2.37 | 2,007 | ZOL | A | 1 | ki | = | 0.05 | nM | -10.30103 | BindingDB | IC50=30.1nM,Ki=0.050nM | Q5CR09,Q5CR09 | Farnesyl pyrophosphate synthase,Farnesyl pyrophosphate synthase | O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-] | 268.058 | -3.6434 | 164.43 | 4 | 16 | 1 | 9 | 0.545608 |
2q59 | 2.2 | 2,007 | 240 | B | 7001 | ic50 | = | 1 | nM | -9 | BindingDB | IC50=1nM,EC50=2.0nM | P37231 | Peroxisome Proliferator-Activated Receptor gamma | COc1ccc(C(=O)n2c(C)c(Cc3ccccc3O[C@@H](C)C(=O)[O-])c3cc(OC(F)(F)F)ccc32)cc1 | 526.487 | 4.65342 | 89.82 | 8 | 38 | 0 | 7 | 0.332077 |
2q59 | 2.2 | 2,007 | 240 | A | 5001 | ic50 | = | 1 | nM | -9 | BindingDB | IC50=1nM,EC50=2.0nM | P37231 | Peroxisome Proliferator-Activated Receptor gamma | COc1ccc(C(=O)n2c(C)c(Cc3ccccc3O[C@@H](C)C(=O)[O-])c3cc(OC(F)(F)F)ccc32)cc1 | 526.487 | 4.65342 | 89.82 | 8 | 38 | 0 | 7 | 0.332077 |
2q5f | 1.9 | 2,007 | DTA | A | 273 | ki | = | 0.02 | mM | -4.69897 | MOAD | Ki=0.02mM | Q8Y8D7 | Probable inorganic polyphosphate/ATP-NAD kinase 1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | 564.61 | -1.5496 | 238.62 | 7 | 38 | 6 | 18 | 0.109933 |
2q5g | 2.7 | 2,008 | 1FA | A | 501 | ec50 | = | 130 | nM | -6.886057 | BindingDB | EC50=130nM | Q03181 | Peroxisome proliferator-activated receptor delta | O=C([O-])COc1ccc(Sc2cc(C#CC[NH+]3CCOCC3)nc(C#Cc3ccc(C(F)(F)F)cc3)c2)c2c1CCC2 | 592.639 | 2.5354 | 75.92 | 6 | 42 | 1 | 6 | 0.443973 |
2q5g | 2.7 | 2,008 | 1FA | B | 502 | ec50 | = | 130 | nM | -6.886057 | BindingDB | EC50=130nM | Q03181,Q03181 | Peroxisome proliferator-activated receptor delta,Peroxisome proliferator-activated receptor delta | O=C([O-])COc1ccc(Sc2cc(C#CC[NH+]3CCOCC3)nc(C#Cc3ccc(C(F)(F)F)cc3)c2)c2c1CCC2 | 592.639 | 2.5354 | 75.92 | 6 | 42 | 1 | 6 | 0.443973 |
2q5k | 1.95 | 2,007 | AB1 | A | 201 | ki | = | 0.005 | nM | -11.30103 | MOAD | Ki=0.005nM | O38710,O38710 | Protease,Protease | Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O | 628.814 | 4.32814 | 120 | 15 | 46 | 4 | 5 | 0.199874 |
2q5p | 2.3 | 2,007 | 241 | A | 5001 | ic50 | = | 1 | nM | -9 | BindingDB | IC50=1nM,EC50=2.0nM | P37231 | Peroxisome Proliferator-Activated Receptor gamma | COc1ccc(C(=O)n2c(C)c(Cc3cccc(O[C@@H](C)C(=O)[O-])c3)c3cc(OC(F)(F)F)ccc32)cc1 | 526.487 | 4.65342 | 89.82 | 8 | 38 | 0 | 7 | 0.332077 |
2q5p | 2.3 | 2,007 | 241 | B | 7001 | ic50 | = | 1 | nM | -9 | BindingDB | IC50=1nM,EC50=2.0nM | P37231 | Peroxisome Proliferator-Activated Receptor gamma | COc1ccc(C(=O)n2c(C)c(Cc3cccc(O[C@@H](C)C(=O)[O-])c3)c3cc(OC(F)(F)F)ccc32)cc1 | 526.487 | 4.65342 | 89.82 | 8 | 38 | 0 | 7 | 0.332077 |
2q5s | 2.05 | 2,007 | NZA | A | 7001 | kd | = | 29 | nM | -7.537602 | BindingDB | EC50=57nM,IC50=26nM,Kd=29nM | P37231 | Peroxisome Proliferator-Activated Receptor gamma | O=C([O-])c1c(Sc2ccccc2)c2cc(Cl)ccc2n1Cc1ccc(Cl)cc1 | 427.332 | 5.5111 | 45.06 | 5 | 28 | 0 | 4 | 0.421948 |
2q5s | 2.05 | 2,007 | NZA | B | 5001 | kd | = | 29 | nM | -7.537602 | BindingDB | EC50=57nM,IC50=26nM,Kd=29nM | P37231 | Peroxisome Proliferator-Activated Receptor gamma | O=C([O-])c1c(Sc2ccccc2)c2cc(Cl)ccc2n1Cc1ccc(Cl)cc1 | 427.332 | 5.5111 | 45.06 | 5 | 28 | 0 | 4 | 0.421948 |
2q63 | 2.2 | 2,008 | 1UN | A | 1001 | kd | = | 66 | nM | -7.180456 | MOAD | Kd=66.0nM | P03367,P03367 | PROTEASE RETROPEPSIN,PROTEASE RETROPEPSIN | Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | 568.804 | 3.33052 | 103.1 | 9 | 40 | 5 | 5 | 0.29885 |
2q64 | 2.5 | 2,008 | 1UN | B | 1001 | kd | = | 3 | nM | -8.522879 | MOAD | Kd=3.0nM | P03367,P03367 | PROTEASE RETROPEPSIN,PROTEASE RETROPEPSIN | Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | 568.804 | 3.33052 | 103.1 | 9 | 40 | 5 | 5 | 0.29885 |
2q6b | 2.0 | 2,007 | HR2 | A | 3001 | ic50 | = | 0.3 | nM | -9.522879 | MOAD | ic50=0.3nM | P04035,P04035 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase | CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c1C(=O)N(c1ccccc1)CCC2 | 521.609 | 3.6526 | 105.83 | 10 | 38 | 2 | 6 | 0.42375 |
2q6b | 2.0 | 2,007 | HR2 | A | 3002 | ic50 | = | 0.3 | nM | -9.522879 | MOAD | ic50=0.3nM | P04035,P04035 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase | CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c1C(=O)N(c1ccccc1)CCC2 | 521.609 | 3.6526 | 105.83 | 10 | 38 | 2 | 6 | 0.42375 |
2q6b | 2.0 | 2,007 | HR2 | C | 3003 | ic50 | = | 0.3 | nM | -9.522879 | MOAD | ic50=0.3nM | P04035,P04035 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase | CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c1C(=O)N(c1ccccc1)CCC2 | 521.609 | 3.6526 | 105.83 | 10 | 38 | 2 | 6 | 0.42375 |
2q6b | 2.0 | 2,007 | HR2 | D | 3004 | ic50 | = | 0.3 | nM | -9.522879 | MOAD | ic50=0.3nM | P04035,P04035 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase | CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c1C(=O)N(c1ccccc1)CCC2 | 521.609 | 3.6526 | 105.83 | 10 | 38 | 2 | 6 | 0.42375 |
2q6c | 2.0 | 2,007 | HR1 | A | 3002 | ic50 | = | 16.7 | nM | -7.777284 | MOAD | ic50=16.7nM | P04035,P04035 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase | CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c3ccccc3n(-c3ccccc3)c(=O)c21 | 555.626 | 4.5169 | 107.52 | 10 | 41 | 2 | 7 | 0.263624 |
2q6c | 2.0 | 2,007 | HR1 | B | 3001 | ic50 | = | 16.7 | nM | -7.777284 | MOAD | ic50=16.7nM | P04035,P04035 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase | CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c3ccccc3n(-c3ccccc3)c(=O)c21 | 555.626 | 4.5169 | 107.52 | 10 | 41 | 2 | 7 | 0.263624 |
2q6c | 2.0 | 2,007 | HR1 | C | 3004 | ic50 | = | 16.7 | nM | -7.777284 | MOAD | ic50=16.7nM | P04035,P04035 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase | CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c3ccccc3n(-c3ccccc3)c(=O)c21 | 555.626 | 4.5169 | 107.52 | 10 | 41 | 2 | 7 | 0.263624 |
2q6c | 2.0 | 2,007 | HR1 | D | 3003 | ic50 | = | 16.7 | nM | -7.777284 | MOAD | ic50=16.7nM | P04035,P04035 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase | CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c3ccccc3n(-c3ccccc3)c(=O)c21 | 555.626 | 4.5169 | 107.52 | 10 | 41 | 2 | 7 | 0.263624 |
2q6h | 1.85 | 2,007 | CXX | A | 802 | ic50 | = | 250 | uM | -3.60206 | MOAD | ic50=250.0uM | O67854 | Transporter | C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc21 | 315.868 | 3.1113 | 7.68 | 4 | 22 | 1 | 1 | 0.910699 |
2q6h | 1.85 | 2,007 | CXX | A | 801 | ic50 | = | 250 | uM | -3.60206 | MOAD | ic50=250.0uM | O67854 | Transporter | C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc21 | 315.868 | 3.1113 | 7.68 | 4 | 22 | 1 | 1 | 0.910699 |
2q6m | 1.25 | 2,008 | P34 | A | 1001 | kd | = | 0.51 | uM | -6.29243 | MOAD | Kd=0.51uM | Q5EK40 | Cholix toxin | C[NH+](C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1 | 296.35 | 0.7643 | 66.4 | 3 | 22 | 3 | 2 | 0.62491 |
2q6s | 2.4 | 2,007 | PLB | B | 5001 | ec50 | = | 1,300 | nM | -5.886057 | BindingDB | EC50=1300nM | P37231 | Peroxisome Proliferator-Activated Receptor gamma | O=C(Nc1ccc(Oc2ncccn2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl | 403.201 | 3.1915 | 104.24 | 5 | 27 | 1 | 6 | 0.701841 |
2q70 | 1.95 | 2,007 | DC8 | A | 50 | ki | = | 8.3 | nM | -8.080922 | MOAD | Ki=8.3nM | P03372 | Estrogen receptor | Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1 | 318.319 | 4.3604 | 49.69 | 1 | 23 | 2 | 3 | 0.821131 |
2q70 | 1.95 | 2,007 | DC8 | B | 51 | ki | = | 8.3 | nM | -8.080922 | MOAD | Ki=8.3nM | P03372 | Estrogen receptor | Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1 | 318.319 | 4.3604 | 49.69 | 1 | 23 | 2 | 3 | 0.821131 |
2q72 | 1.7 | 2,007 | IXX | A | 802 | ic50 | = | 2,090 | uM | -2.679854 | MOAD | ic50=2090.0uM | O67854 | Transporter | C[NH+](C)CCCN1c2ccccc2CCc2ccccc21 | 281.423 | 2.4579 | 7.68 | 4 | 21 | 1 | 1 | 0.904392 |
2q72 | 1.7 | 2,007 | IXX | A | 801 | ic50 | = | 2,090 | uM | -2.679854 | MOAD | ic50=2090.0uM | O67854 | Transporter | C[NH+](C)CCCN1c2ccccc2CCc2ccccc21 | 281.423 | 2.4579 | 7.68 | 4 | 21 | 1 | 1 | 0.904392 |
2q7i | 1.87 | 2,007 | TES | A | 205 | ki | = | 3.2 | nM | -8.49485 | BindingDB | IC50=2.7nM,Ki=3.2nM,EC50=1.1nM | P10275 | Androgen receptor | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | 288.431 | 3.8792 | 37.3 | 0 | 21 | 1 | 2 | 0.73423 |
2q7j | 1.9 | 2,007 | TES | A | 203 | ki | = | 3.2 | nM | -8.49485 | BindingDB | IC50=2.7nM,Ki=3.2nM,EC50=1.1nM | P10275 | Androgen receptor | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | 288.431 | 3.8792 | 37.3 | 0 | 21 | 1 | 2 | 0.73423 |
2q7k | 1.8 | 2,007 | TES | A | 304 | ki | = | 3.2 | nM | -8.49485 | BindingDB | IC50=2.7nM,Ki=3.2nM,EC50=1.1nM | P10275 | Androgen receptor | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | 288.431 | 3.8792 | 37.3 | 0 | 21 | 1 | 2 | 0.73423 |
2q7l | 1.92 | 2,007 | TES | A | 155 | ki | = | 3.2 | nM | -8.49485 | BindingDB | IC50=2.7nM,Ki=3.2nM,EC50=1.1nM | P10275 | Androgen receptor | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | 288.431 | 3.8792 | 37.3 | 0 | 21 | 1 | 2 | 0.73423 |
2q7m | 4.25 | 2,007 | 2CS | E | 505 | ic50 | = | 2 | nM | -8.69897 | BindingDB | IC50=2nM | P20292,P20292 | Arachidonate 5-lipoxygenase-activating protein,Arachidonate 5-lipoxygenase-activating protein | CC(C)(C)Sc1c(CC(C)(C)C(=O)[O-])n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12 | 586.177 | 7.6794 | 67.18 | 9 | 41 | 0 | 6 | 0.165955 |
2q7m | 4.25 | 2,007 | 2CS | A | 502 | ic50 | = | 2 | nM | -8.69897 | BindingDB | IC50=2nM | P20292,P20292 | Arachidonate 5-lipoxygenase-activating protein,Arachidonate 5-lipoxygenase-activating protein | CC(C)(C)Sc1c(CC(C)(C)C(=O)[O-])n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12 | 586.177 | 7.6794 | 67.18 | 9 | 41 | 0 | 6 | 0.165955 |
2q7m | 4.25 | 2,007 | 2CS | A | 503 | ic50 | = | 2 | nM | -8.69897 | BindingDB | IC50=2nM | P20292,P20292,P20292 | Arachidonate 5-lipoxygenase-activating protein,Arachidonate 5-lipoxygenase-activating protein,Arachidonate 5-lipoxygenase-activating protein | CC(C)(C)Sc1c(CC(C)(C)C(=O)[O-])n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12 | 586.177 | 7.6794 | 67.18 | 9 | 41 | 0 | 6 | 0.165955 |
2q7m | 4.25 | 2,007 | 2CS | C | 501 | ic50 | = | 2 | nM | -8.69897 | BindingDB | IC50=2nM | P20292,P20292,P20292 | Arachidonate 5-lipoxygenase-activating protein,Arachidonate 5-lipoxygenase-activating protein,Arachidonate 5-lipoxygenase-activating protein | CC(C)(C)Sc1c(CC(C)(C)C(=O)[O-])n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12 | 586.177 | 7.6794 | 67.18 | 9 | 41 | 0 | 6 | 0.165955 |
2q7m | 4.25 | 2,007 | 2CS | D | 504 | ic50 | = | 2 | nM | -8.69897 | BindingDB | IC50=2nM | P20292,P20292,P20292 | Arachidonate 5-lipoxygenase-activating protein,Arachidonate 5-lipoxygenase-activating protein,Arachidonate 5-lipoxygenase-activating protein | CC(C)(C)Sc1c(CC(C)(C)C(=O)[O-])n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12 | 586.177 | 7.6794 | 67.18 | 9 | 41 | 0 | 6 | 0.165955 |
2q7m | 4.25 | 2,007 | 2CS | E | 506 | ic50 | = | 2 | nM | -8.69897 | BindingDB | IC50=2nM | P20292,P20292 | Arachidonate 5-lipoxygenase-activating protein,Arachidonate 5-lipoxygenase-activating protein | CC(C)(C)Sc1c(CC(C)(C)C(=O)[O-])n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12 | 586.177 | 7.6794 | 67.18 | 9 | 41 | 0 | 6 | 0.165955 |
2q85 | 2.51 | 2,007 | 973 | A | 401 | ic50 | = | 28,600 | nM | -4.543634 | BindingDB | IC50=28600nM | P08373 | UDP-N-acetylenolpyruvoylglucosamine reductase | O=C1O/C(=C\c2cccc3ccccc23)C([O-])=C1c1ccc(Cl)cc1 | 347.777 | 4.1625 | 49.36 | 2 | 25 | 0 | 3 | 0.653845 |
2q88 | 1.9 | 2,008 | 4CS | A | 501 | kd | = | 1.6 | uM | -5.79588 | MOAD | Kd=1.6uM | Q92WC8 | Putative ABC transporter amino acid-binding protein | CC1=[NH+][C@H](C(=O)[O-])CCN1 | 142.158 | -3.4028 | 66.13 | 1 | 10 | 2 | 3 | 0.400802 |
2q89 | 2.3 | 2,008 | 6CS | A | 501 | kd | = | 0.5 | uM | -6.30103 | MOAD | Kd=0.5uM | Q92WC8 | Putative ABC transporter amino acid-binding protein | CC1=[NH+][C@H](C(=O)[O-])[C@@H](O)CN1 | 158.157 | -4.432 | 86.36 | 1 | 11 | 3 | 4 | 0.359229 |
2q8g | 1.9 | 2,007 | AZX | A | 438 | ic50 | = | 0.087 | uM | -7.060481 | MOAD | ic50=0.087uM | Q15118 | [Pyruvate dehydrogenase [lipoamide]] kinase isozyme 1 | CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1 | 478.876 | 3.1264 | 103.78 | 5 | 31 | 2 | 5 | 0.686866 |
2q8h | 2.0 | 2,007 | TF4 | A | 438 | ki | = | 1 | mM | -3 | MOAD | Ki=1.0mM | Q15118 | [Pyruvate dehydrogenase [lipoamide]] kinase isozyme 1 | O=C([O-])C(Cl)Cl | 127.934 | -0.46 | 40.13 | 1 | 6 | 0 | 2 | 0.447949 |
2q8m | 2.05 | 2,007 | AMP | A | 341 | ki | = | 94 | uM | -4.026872 | MOAD | Ki=94.0uM | P0A993,P0A993 | Fructose-bisphosphatase,Fructose-bisphosphatase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
2q8m | 2.05 | 2,007 | FBP | A | 344 | ic50 | = | 6 | uM | -5.221849 | MOAD | ic50=6.0uM | P0A993 | Fructose-bisphosphatase | O=P([O-])([O-])OC[C@H]1O[C@](O)(COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O | 336.082 | -5.5138 | 214.76 | 6 | 20 | 3 | 12 | 0.386993 |
2q8m | 2.05 | 2,007 | BG6 | A | 340 | ki | ~ | 700 | uM | -3.154902 | MOAD | Ki~700.0uM | P0A993 | Fructose-bisphosphatase | O=P([O-])([O-])OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O | 258.119 | -4.3684 | 162.57 | 3 | 16 | 4 | 9 | 0.365942 |
2q8m | 2.05 | 2,007 | AMP | B | 343 | ki | = | 94 | uM | -4.026872 | MOAD | Ki=94.0uM | P0A993,P0A993 | Fructose-bisphosphatase,Fructose-bisphosphatase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
2q8m | 2.05 | 2,007 | FBP | B | 342 | ic50 | = | 6 | uM | -5.221849 | MOAD | ic50=6.0uM | P0A993 | Fructose-bisphosphatase | O=P([O-])([O-])OC[C@H]1O[C@](O)(COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O | 336.082 | -5.5138 | 214.76 | 6 | 20 | 3 | 12 | 0.386993 |
2q8s | 2.3 | 2,008 | L92 | A | 1001 | ic50 | = | 0.185 | uM | -6.732828 | MOAD | ic50=0.185uM | P37231 | Peroxisome proliferator-activated receptor gamma | Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)[O-])n2cccc2)cc1 | 413.497 | 4.16052 | 71.09 | 9 | 31 | 0 | 5 | 0.413067 |
2q8z | 1.8 | 2,008 | NUP | A | 401 | ki | = | 2.1 | uM | -5.677781 | MOAD | Ki=2.1uM | Q8IJH3,Q8IJH3 | Orotidine-monophosphate-decarboxylase,Orotidine-monophosphate-decarboxylase | Nc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 337.181 | -4.4167 | 202.99 | 4 | 22 | 4 | 11 | 0.388031 |
2q8z | 1.8 | 2,008 | NUP | B | 401 | ki | = | 2.1 | uM | -5.677781 | MOAD | Ki=2.1uM | Q8IJH3,Q8IJH3 | Orotidine-monophosphate-decarboxylase,Orotidine-monophosphate-decarboxylase | Nc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 337.181 | -4.4167 | 202.99 | 4 | 22 | 4 | 11 | 0.388031 |
2q92 | 1.9 | 2,008 | B23 | A | 400 | ic50 | = | 1.1 | uM | -5.958607 | MOAD | ic50=1.1uM | P0AE18 | Methionine aminopeptidase | O=C([O-])c1ccc(-c2ccccc2[N+](=O)[O-])o1 | 232.171 | 1.2183 | 96.41 | 3 | 17 | 0 | 5 | 0.584975 |
2q93 | 1.6 | 2,008 | B21 | A | 400 | ic50 | = | 0.56 | uM | -6.251812 | MOAD | ic50=0.56uM | P0AE18 | Methionine aminopeptidase | COc1ccccc1-c1ccc(C(=O)[O-])o1 | 217.2 | 1.3187 | 62.5 | 3 | 16 | 0 | 4 | 0.777333 |
2q94 | 1.63 | 2,008 | A04 | A | 400 | ic50 | = | 0.37 | uM | -6.431798 | MOAD | ic50=0.37uM | P0AE18 | Methionine aminopeptidase | O=C([O-])c1ccc(-c2ccccc2OC(F)(F)F)o1 | 271.17 | 2.2087 | 62.5 | 3 | 19 | 0 | 4 | 0.858148 |
2q95 | 1.7 | 2,008 | A05 | A | 400 | ic50 | = | 1.6 | uM | -5.79588 | MOAD | ic50=1.6uM | P0AE18 | Methionine aminopeptidase | O=C([O-])c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 | 266.616 | 1.8717 | 96.41 | 3 | 18 | 0 | 5 | 0.623914 |
2q96 | 1.6 | 2,008 | A18 | A | 400 | ic50 | = | 1.2 | uM | -5.920819 | MOAD | ic50=1.2uM | P0AE18 | Methionine aminopeptidase | O=C([O-])c1ccc(Cc2ccccc2Cl)o1 | 235.646 | 1.8873 | 53.27 | 3 | 16 | 0 | 3 | 0.816403 |
2q9f | 1.9 | 2,008 | C3S | A | 600 | kd | = | 7 | nM | -8.154902 | MOAD | Kd=7.0nM | Q9Y6A2 | Cytochrome P450 46A1 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C | 465.72 | 6.8732 | 66.43 | 7 | 32 | 0 | 4 | 0.233574 |
2qa6 | 2.6 | 2,008 | KN2 | A | 1 | ic50 | = | 48 | nM | -7.318759 | BindingDB | IC50=48nM,EC50=298nM | P03372 | Estrogen receptor | Oc1ccc(-c2n[nH]c3cc(O)ccc23)c(O)c1 | 242.234 | 2.3467 | 89.37 | 1 | 18 | 4 | 4 | 0.526975 |
2qa6 | 2.6 | 2,008 | KN2 | B | 1 | ic50 | = | 48 | nM | -7.318759 | BindingDB | IC50=48nM,EC50=298nM | P03372 | Estrogen receptor | Oc1ccc(-c2n[nH]c3cc(O)ccc23)c(O)c1 | 242.234 | 2.3467 | 89.37 | 1 | 18 | 4 | 4 | 0.526975 |
2qa8 | 1.85 | 2,008 | GEN | A | 600 | ki | = | 370 | nM | -6.431798 | BindingDB | IC50=395nM,EC50=240nM,Ki=370nM | P03372 | Estrogen receptor | O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 | 270.24 | 2.5768 | 90.9 | 1 | 20 | 3 | 5 | 0.631833 |
2qa8 | 1.85 | 2,008 | GEN | B | 600 | ki | = | 370 | nM | -6.431798 | BindingDB | IC50=395nM,EC50=240nM,Ki=370nM | P03372 | Estrogen receptor | O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 | 270.24 | 2.5768 | 90.9 | 1 | 20 | 3 | 5 | 0.631833 |
2qbp | 2.5 | 2,008 | 527 | A | 800 | ki | = | 0.004 | uM | -8.39794 | MOAD | Ki=0.004uM | P18031 | Tyrosine-protein phosphatase non-receptor type 1 | O=C([O-])COc1c(C(=O)[O-])sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Br | 607.504 | 2.0761 | 138.9 | 10 | 37 | 1 | 9 | 0.36989 |
2qbq | 2.1 | 2,008 | 4B3 | A | 800 | ki | = | 0.036 | uM | -7.443697 | MOAD | Ki=0.036uM | P18031 | Tyrosine-protein phosphatase non-receptor type 1 | CC1(C)CC(Nc2cccc(-c3sc(C(=O)[O-])c(OCC(=O)[O-])c3Br)c2)CC(C)(C)C1 | 508.434 | 3.6866 | 101.52 | 7 | 31 | 1 | 7 | 0.61249 |
2qbr | 2.3 | 2,008 | 910 | A | 800 | ki | = | 0.47 | uM | -6.327902 | MOAD | Ki=0.47uM | P18031 | Tyrosine-protein phosphatase non-receptor type 1 | O=C([O-])COc1c(C(=O)[O-])sc(-c2cccc(NCc3ccccc3)c2)c1Br | 460.305 | 2.2819 | 101.52 | 8 | 28 | 1 | 7 | 0.553769 |
2qbs | 2.1 | 2,008 | 024 | A | 800 | ki | = | 0.21 | uM | -6.677781 | MOAD | Ki=0.21uM | P18031 | Tyrosine-protein phosphatase non-receptor type 1 | O=C([O-])COc1c(C(=O)[O-])sc(-c2cccc(NC3CCCCC3)c2)c1Br | 452.326 | 2.4144 | 101.52 | 7 | 27 | 1 | 7 | 0.692668 |
2qbu | 2.1 | 2,008 | SAH | B | 502 | kd | = | 0.645 | uM | -6.19044 | MOAD | Kd=0.645uM | O27402,O27402 | Precorrin-2 methyltransferase,Precorrin-2 methyltransferase | 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 |
2qbu | 2.1 | 2,008 | SAH | B | 501 | kd | = | 0.645 | uM | -6.19044 | MOAD | Kd=0.645uM | O27402,O27402 | Precorrin-2 methyltransferase,Precorrin-2 methyltransferase | 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 |
2qbw | 1.8 | 2,008 | PRO-VAL | B | 6-13 | kd | = | 56 | nM | -7.251812 | MOAD | Kd=56.0nM | Q96RT1 | PDZ-Fibronectin fusion protein | CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC[NH2+]1)C(C)C)C(=O)[O-] | 926.018 | -6.2043 | 370.89 | 24 | 66 | 10 | 13 | 0.046932 |
2qc6 | 1.85 | 2,008 | G12 | A | 1 | ic50 | = | 0.1 | uM | -7 | MOAD | ic50=0.1uM | P28523 | Casein kinase II subunit alpha | Cc1c(Br)c(=O)oc2c(Br)c(O)ccc12 | 333.963 | 3.33202 | 50.44 | 0 | 15 | 1 | 3 | 0.752205 |
2qcf | 1.22 | 2,007 | 5FU | A | 501 | ki | = | 98,000 | nM | -4.008774 | BindingDB | Ki=98000nM | P11172 | Uridine 5'-monophosphate synthase (UMP synthase) | O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1F | 340.156 | -3.8598 | 176.97 | 4 | 22 | 3 | 10 | 0.462688 |
2qci | 1.2 | 2,008 | 065 | B | 404 | ki | = | 4.6 | nM | -8.337242 | MOAD | Ki=4.6nM | P03367,P03367 | Protease,Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2 | 576.668 | 2.5218 | 132.86 | 11 | 40 | 2 | 9 | 0.414064 |
2qd6 | 1.28 | 2,008 | 065 | B | 404 | ki | = | 2.1 | nM | -8.677781 | MOAD | Ki=2.1nM | P03367,P03367 | Protease,Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2 | 576.668 | 2.5218 | 132.86 | 11 | 40 | 2 | 9 | 0.414064 |
2qd7 | 1.11 | 2,008 | 065 | B | 404 | ki | = | 0.8 | nM | -9.09691 | MOAD | Ki=0.8nM | P03367,P03367 | Protease,Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2 | 576.668 | 2.5218 | 132.86 | 11 | 40 | 2 | 9 | 0.414064 |
2qd8 | 1.35 | 2,008 | 065 | B | 404 | ki | = | 0.85 | nM | -9.070581 | MOAD | Ki=0.85nM | P03367,P03367 | Protease,Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2 | 576.668 | 2.5218 | 132.86 | 11 | 40 | 2 | 9 | 0.414064 |
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