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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2g0h | 2.3 | 2,006 | SP3 | A | 101 | ic50 | = | 22.7 | nM | -7.643974 | MOAD | ic50=22.7nM | P37231 | Peroxisome proliferator-activated receptor gamma | O=S(=O)(Nc1cc(-c2cccs2)nn1-c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | 535.466 | 6.5783 | 63.99 | 5 | 35 | 1 | 5 | 0.293919 |
2g0h | 2.3 | 2,006 | SP3 | B | 201 | ic50 | = | 22.7 | nM | -7.643974 | MOAD | ic50=22.7nM | P37231,P37231 | Peroxisome proliferator-activated receptor gamma,Peroxisome proliferator-activated receptor gamma | O=S(=O)(Nc1cc(-c2cccs2)nn1-c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | 535.466 | 6.5783 | 63.99 | 5 | 35 | 1 | 5 | 0.293919 |
2g19 | 1.7 | 2,006 | 4HG | A | 801 | ic50 | = | 1,400 | nM | -5.853872 | BindingDB | IC50=1400nM | Q9GZT9 | Egl nine homolog 1 | O=C([O-])CNC(=O)c1ncc2c(I)cccc2c1O | 371.11 | 0.0247 | 102.35 | 3 | 19 | 2 | 5 | 0.741424 |
2g1m | 2.2 | 2,006 | 4HG | A | 701 | ic50 | = | 1,400 | nM | -5.853872 | BindingDB | IC50=1400nM | Q9GZT9 | Egl nine homolog 1 | O=C([O-])CNC(=O)c1ncc2c(I)cccc2c1O | 371.11 | 0.0247 | 102.35 | 3 | 19 | 2 | 5 | 0.741424 |
2g1o | 2.7 | 2,006 | 2IG | A | 885 | ic50 | = | 173 | nM | -6.761954 | BindingDB | IC50=173nM | P00797 | Renin | CCc1nc(N)nc(N)c1-c1ccc2c3ccccc3n(CCCOC)c2c1 | 375.476 | 4.0148 | 91.98 | 6 | 28 | 2 | 6 | 0.496762 |
2g1o | 2.7 | 2,006 | 2IG | B | 886 | ic50 | = | 173 | nM | -6.761954 | BindingDB | IC50=173nM | P00797 | Renin | CCc1nc(N)nc(N)c1-c1ccc2c3ccccc3n(CCCOC)c2c1 | 375.476 | 4.0148 | 91.98 | 6 | 28 | 2 | 6 | 0.496762 |
2g1r | 2.42 | 2,006 | 3IG | A | 885 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM | P00797 | Renin | CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)O2 | 398.467 | 1.5105 | 136.46 | 5 | 29 | 3 | 7 | 0.694155 |
2g1r | 2.42 | 2,006 | 3IG | B | 886 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM | P00797 | Renin | CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)O2 | 398.467 | 1.5105 | 136.46 | 5 | 29 | 3 | 7 | 0.694155 |
2g1s | 2.5 | 2,006 | 4IG | A | 885 | ic50 | = | 95 | nM | -7.022276 | BindingDB | IC50=95nM | P00797 | Renin | CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@H](c1cc(F)cc(F)c1)O2 | 469.492 | 3.6518 | 116.59 | 7 | 34 | 2 | 7 | 0.507449 |
2g1s | 2.5 | 2,006 | 4IG | B | 886 | ic50 | = | 95 | nM | -7.022276 | BindingDB | IC50=95nM | P00797 | Renin | CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@H](c1cc(F)cc(F)c1)O2 | 469.492 | 3.6518 | 116.59 | 7 | 34 | 2 | 7 | 0.507449 |
2g1y | 2.5 | 2,006 | 5IG | A | 885 | ic50 | = | 90 | nM | -7.045757 | BindingDB | IC50=90nM | P00797 | Renin | CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2 | 385.468 | 2.4109 | 116.59 | 6 | 28 | 2 | 7 | 0.733396 |
2g1y | 2.5 | 2,006 | 5IG | B | 886 | ic50 | = | 90 | nM | -7.045757 | BindingDB | IC50=90nM | P00797 | Renin | CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2 | 385.468 | 2.4109 | 116.59 | 6 | 28 | 2 | 7 | 0.733396 |
2g24 | 1.9 | 2,006 | 7IG | A | 334 | ic50 | = | 4,000 | nM | -5.39794 | BindingDB | IC50=4000nM | P00797 | Renin | CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1 | 355.392 | 3.7607 | 89.85 | 5 | 26 | 3 | 5 | 0.648266 |
2g2h | 2.0 | 2,006 | P16 | B | 532 | ki | ~ | 1 | uM | -6 | MOAD | Ki~1.0uM | P00519 | Abl Tyrosine | Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(CO)c3)nc21 | 427.291 | 4.5382 | 80.04 | 4 | 29 | 2 | 6 | 0.500125 |
2g2h | 2.0 | 2,006 | P16 | A | 532 | ki | ~ | 1 | uM | -6 | MOAD | Ki~1.0uM | P00519 | Abl Tyrosine | Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(CO)c3)nc21 | 427.291 | 4.5382 | 80.04 | 4 | 29 | 2 | 6 | 0.500125 |
2g5u | 1.8 | 2,006 | PCQ | A | 240 | kd | = | 3.2 | nM | -8.49485 | MOAD | Kd=3.2nM | P02766,P02766 | Transthyretin,Transthyretin | Oc1c(Cl)cc(-c2cc(Cl)c(O)c(Cl)c2)cc1Cl | 323.99 | 5.3784 | 40.46 | 1 | 18 | 2 | 2 | 0.739396 |
2g5u | 1.8 | 2,006 | PCQ | B | 239 | kd | = | 3.2 | nM | -8.49485 | MOAD | Kd=3.2nM | P02766,P02766 | Transthyretin,Transthyretin | Oc1c(Cl)cc(-c2cc(Cl)c(O)c(Cl)c2)cc1Cl | 323.99 | 5.3784 | 40.46 | 1 | 18 | 2 | 2 | 0.739396 |
2g6p | 1.9 | 2,006 | HM2 | A | 410 | ic50 | = | 0.6 | uM | -6.221849 | MOAD | ic50=0.6uM | P53582 | Methionine aminopeptidase 1 | Cc1nc(-c2ccccn2)nc(NCCc2ccccc2)c1Cl | 324.815 | 4.15502 | 50.7 | 5 | 23 | 1 | 4 | 0.765474 |
2g70 | 2.4 | 2,007 | HNT | A | 5003 | ki | = | 17 | nM | -7.769551 | MOAD | Ki=17.0nM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | O=[N+]([O-])c1ccc2c(c1)C[NH2+][C@@H](CO)C2 | 209.225 | -0.4248 | 79.98 | 2 | 15 | 2 | 3 | 0.512299 |
2g70 | 2.4 | 2,007 | HNT | B | 5002 | ki | = | 17 | nM | -7.769551 | MOAD | Ki=17.0nM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | O=[N+]([O-])c1ccc2c(c1)C[NH2+][C@@H](CO)C2 | 209.225 | -0.4248 | 79.98 | 2 | 15 | 2 | 3 | 0.512299 |
2g70 | 2.4 | 2,007 | HNT | A | 5001 | ki | = | 17 | nM | -7.769551 | MOAD | Ki=17.0nM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | O=[N+]([O-])c1ccc2c(c1)C[NH2+][C@@H](CO)C2 | 209.225 | -0.4248 | 79.98 | 2 | 15 | 2 | 3 | 0.512299 |
2g71 | 2.2 | 2,007 | FTS | A | 3001 | ki | = | 35 | nM | -7.455932 | MOAD | Ki=35.0nM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | O=S(=O)(NCCC(F)(F)F)c1ccc2c(c1)C[NH2+][C@@H](CF)C2 | 341.35 | 0.8749 | 62.78 | 5 | 22 | 2 | 2 | 0.781117 |
2g71 | 2.2 | 2,007 | FTS | B | 3002 | ki | = | 35 | nM | -7.455932 | MOAD | Ki=35.0nM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | O=S(=O)(NCCC(F)(F)F)c1ccc2c(c1)C[NH2+][C@@H](CF)C2 | 341.35 | 0.8749 | 62.78 | 5 | 22 | 2 | 2 | 0.781117 |
2g72 | 2.0 | 2,007 | F21 | A | 4001 | ki | = | 315 | nM | -6.501689 | MOAD | Ki=315.0nM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | O=S(=O)(c1ccc2c(c1)C[NH2+][C@@H](CF)C2)N1CCSCC1 | 331.458 | 0.3817 | 53.99 | 3 | 21 | 1 | 3 | 0.871301 |
2g72 | 2.0 | 2,007 | F21 | B | 4002 | ki | = | 315 | nM | -6.501689 | MOAD | Ki=315.0nM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | O=S(=O)(c1ccc2c(c1)C[NH2+][C@@H](CF)C2)N1CCSCC1 | 331.458 | 0.3817 | 53.99 | 3 | 21 | 1 | 3 | 0.871301 |
2g79 | 1.69 | 2,007 | RET | A | 200 | kd | = | 120 | nM | -6.920819 | MOAD | Kd=120.0nM | P29373 | Cellular retinoic acid-binding protein 2 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1 | 284.443 | 5.7169 | 17.07 | 5 | 21 | 0 | 1 | 0.358458 |
2g86 | 2.4 | 2,006 | UMP | A | 317 | kd | = | 0.44 | uM | -6.356547 | MOAD | Kd=0.44uM | 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 |
2g8n | 2.15 | 2,006 | F83 | A | 2001 | ki | = | 0.063 | uM | -7.200659 | MOAD | Ki=0.063uM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)C[NH2+][C@@H](CO)C2 | 353.851 | 1.1212 | 83.01 | 4 | 23 | 3 | 3 | 0.769943 |
2g8n | 2.15 | 2,006 | F83 | B | 2002 | ki | = | 0.063 | uM | -7.200659 | MOAD | Ki=0.063uM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)C[NH2+][C@@H](CO)C2 | 353.851 | 1.1212 | 83.01 | 4 | 23 | 3 | 3 | 0.769943 |
2g8r | 1.7 | 2,006 | N3E | A | 999 | ki | = | 103 | uM | -3.987163 | MOAD | Ki=103.0uM | P61823 | Ribonuclease pancreatic | O=c1ccn([C@@H]2O[C@H](CO)[C@@H]([N@H+]3CC[C@@H](C(=O)[O-])CC3)[C@@H]2O)c(=O)[nH]1 | 355.347 | -4.7994 | 149.12 | 4 | 25 | 4 | 8 | 0.423309 |
2g8r | 1.7 | 2,006 | N3E | A | 998 | ki | = | 103 | uM | -3.987163 | MOAD | Ki=103.0uM | P61823 | Ribonuclease pancreatic | O=c1ccn([C@@H]2O[C@H](CO)[C@@H]([N@H+]3CC[C@@H](C(=O)[O-])CC3)[C@@H]2O)c(=O)[nH]1 | 355.347 | -4.7994 | 149.12 | 4 | 25 | 4 | 8 | 0.423309 |
2g94 | 1.86 | 2,006 | ZPQ | B | 2001 | ki | = | 0.3 | nM | -9.522879 | MOAD | Ki=0.3nM | P56817 | Beta-secretase 1 | Cc1cc(C)n(COC(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)n1 | 658.863 | 1.42784 | 197.82 | 18 | 45 | 5 | 10 | 0.154894 |
2g94 | 1.86 | 2,006 | ZPQ | A | 1001 | ki | = | 0.3 | nM | -9.522879 | MOAD | Ki=0.3nM | P56817 | Beta-secretase 1 | Cc1cc(C)n(COC(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)n1 | 658.863 | 1.42784 | 197.82 | 18 | 45 | 5 | 10 | 0.154894 |
2g94 | 1.86 | 2,006 | ZPQ | C | 3001 | ki | = | 0.3 | nM | -9.522879 | MOAD | Ki=0.3nM | P56817 | Beta-secretase 1 | Cc1cc(C)n(COC(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)n1 | 658.863 | 1.42784 | 197.82 | 18 | 45 | 5 | 10 | 0.154894 |
2g94 | 1.86 | 2,006 | ZPQ | D | 4001 | ki | = | 0.3 | nM | -9.522879 | MOAD | Ki=0.3nM | P56817 | Beta-secretase 1 | Cc1cc(C)n(COC(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)n1 | 658.863 | 1.42784 | 197.82 | 18 | 45 | 5 | 10 | 0.154894 |
2g9q | 2.5 | 2,007 | 1AB | A | 998 | ic50 | = | 0.84 | uM | -6.075721 | MOAD | ic50=0.84uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1[NH2+]C[C@@H](O)[C@@H]1O | 134.155 | -3.3539 | 77.3 | 1 | 9 | 4 | 3 | 0.302422 |
2g9r | 2.07 | 2,007 | G27 | A | 998 | ic50 | = | 0.84 | uM | -6.075721 | MOAD | ic50=0.84uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1C[N@@H+](CCCc2ccccc2)C[C@@H](O)[C@@H]1O | 266.361 | -1.152 | 65.13 | 5 | 19 | 4 | 3 | 0.543982 |
2g9u | 2.15 | 2,007 | G27 | A | 998 | ic50 | = | 0.84 | uM | -6.075721 | MOAD | ic50=0.84uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1C[N@@H+](CCCc2ccccc2)C[C@@H](O)[C@@H]1O | 266.361 | -1.152 | 65.13 | 5 | 19 | 4 | 3 | 0.543982 |
2g9v | 2.15 | 2,007 | IFM | A | 998 | ki | = | 5.2 | uM | -5.283997 | MOAD | Ki=5.2uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1C[NH2+]C[C@@H](O)[C@@H]1O | 148.182 | -3.1063 | 77.3 | 1 | 10 | 4 | 3 | 0.317844 |
2g9x | 2.5 | 2,006 | NU5 | C | 299 | ic50 | = | 45 | nM | -7.346787 | MOAD | ic50=45.0nM | P24941 | Cell division protein kinase 2 | O=S(=O)(CC[NH2+]CCCO)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1 | 489.622 | 1.7751 | 146.7 | 12 | 34 | 4 | 8 | 0.28158 |
2g9x | 2.5 | 2,006 | NU5 | A | 299 | ic50 | = | 45 | nM | -7.346787 | MOAD | ic50=45.0nM | P24941 | Cell division protein kinase 2 | O=S(=O)(CC[NH2+]CCCO)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1 | 489.622 | 1.7751 | 146.7 | 12 | 34 | 4 | 8 | 0.28158 |
2ga2 | 1.95 | 2,007 | A19 | A | 482 | ic50 | = | 3 | uM | -5.522879 | MOAD | ic50=3.0uM | P50579 | Methionine aminopeptidase 2 | O=C([O-])c1cc(Br)ccc1NS(=O)(=O)c1ccc(Cl)cc1 | 389.634 | 2.2668 | 86.3 | 4 | 21 | 1 | 4 | 0.868866 |
2gbi | 3.3 | 2,006 | XIH | A | 901 | ki | = | 3 | nM | -8.522879 | BindingDB | Ki=3nM | P14740 | Dipeptidyl peptidase 4 | Cn1c(=O)c2c(nc(N3CCC[C@@H]([NH3+])C3)n2Cc2ccccc2C#N)n(C)c1=O | 394.459 | -0.43562 | 116.49 | 3 | 29 | 1 | 8 | 0.646674 |
2gbp | 1.9 | 1,990 | BGC | A | 310 | kd | = | 0.1 | uM | -7 | MOAD | Kd=0.1uM | P0AEE5 | D-GALACTOSE/D-GLUCOSE BINDING PROTEIN | 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 |
2gc0 | 2.0 | 2,006 | PAN | A | 901 | ki | = | 3 | uM | -5.522879 | MOAD | Ki=3.0uM | P83194,P83194 | Glucose-6-phosphate isomerase,Glucose-6-phosphate isomerase | O=C(NO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 259.107 | -4.5802 | 182.44 | 6 | 16 | 5 | 9 | 0.177802 |
2gc0 | 2.0 | 2,006 | PAN | B | 902 | ki | = | 3 | uM | -5.522879 | MOAD | Ki=3.0uM | P83194,P83194 | Glucose-6-phosphate isomerase,Glucose-6-phosphate isomerase | O=C(NO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 259.107 | -4.5802 | 182.44 | 6 | 16 | 5 | 9 | 0.177802 |
2gc8 | 2.2 | 2,006 | 885 | B | 579 | ic50 | = | 3.1 | uM | -5.508638 | MOAD | ic50=3.1uM | Q99AU2 | RNA-directed RNA polymerase | Cc1cc(S(=O)(=O)N2CCC[C@H]2C(=O)[O-])c(N)cc1Cl | 317.774 | 0.13362 | 103.53 | 3 | 20 | 1 | 5 | 0.798225 |
2gc8 | 2.2 | 2,006 | 885 | A | 579 | ic50 | = | 3.1 | uM | -5.508638 | MOAD | ic50=3.1uM | Q99AU2 | RNA-directed RNA polymerase | Cc1cc(S(=O)(=O)N2CCC[C@H]2C(=O)[O-])c(N)cc1Cl | 317.774 | 0.13362 | 103.53 | 3 | 20 | 1 | 5 | 0.798225 |
2gce | 1.85 | 2,007 | RFC | B | 2752 | kd | = | 24.5 | uM | -4.610834 | MOAD | Kd=24.5uM | O06543,O06543 | probable alpha-methylacyl-CoA racemase MCR,probable alpha-methylacyl-CoA racemase MCR | CC(C)Cc1ccc([C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H]([n+]3c[nH]c4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])cc1 | 952.787 | -1.442 | 376.8 | 23 | 62 | 6 | 21 | 0.035993 |
2gce | 1.85 | 2,007 | SFC | A | 1751 | kd | = | 24.5 | uM | -4.610834 | MOAD | Kd=24.5uM | O06543,O06543 | probable alpha-methylacyl-CoA racemase MCR,probable alpha-methylacyl-CoA racemase MCR | CC(C)Cc1ccc([C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H]([n+]3c[nH]c4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])cc1 | 952.787 | -1.442 | 376.8 | 23 | 62 | 6 | 21 | 0.035993 |
2gce | 1.85 | 2,007 | SFC | D | 1754 | kd | = | 24.5 | uM | -4.610834 | MOAD | Kd=24.5uM | O06543,O06543 | probable alpha-methylacyl-CoA racemase MCR,probable alpha-methylacyl-CoA racemase MCR | CC(C)Cc1ccc([C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H]([n+]3c[nH]c4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])cc1 | 952.787 | -1.442 | 376.8 | 23 | 62 | 6 | 21 | 0.035993 |
2gce | 1.85 | 2,007 | RFC | D | 2754 | kd | = | 24.5 | uM | -4.610834 | MOAD | Kd=24.5uM | O06543,O06543 | probable alpha-methylacyl-CoA racemase MCR,probable alpha-methylacyl-CoA racemase MCR | CC(C)Cc1ccc([C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H]([n+]3c[nH]c4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])cc1 | 952.787 | -1.442 | 376.8 | 23 | 62 | 6 | 21 | 0.035993 |
2gce | 1.85 | 2,007 | RFC | A | 2751 | kd | = | 24.5 | uM | -4.610834 | MOAD | Kd=24.5uM | O06543,O06543 | probable alpha-methylacyl-CoA racemase MCR,probable alpha-methylacyl-CoA racemase MCR | CC(C)Cc1ccc([C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H]([n+]3c[nH]c4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])cc1 | 952.787 | -1.442 | 376.8 | 23 | 62 | 6 | 21 | 0.035993 |
2gce | 1.85 | 2,007 | RFC | C | 2753 | kd | = | 24.5 | uM | -4.610834 | MOAD | Kd=24.5uM | O06543,O06543 | probable alpha-methylacyl-CoA racemase MCR,probable alpha-methylacyl-CoA racemase MCR | CC(C)Cc1ccc([C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H]([n+]3c[nH]c4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])cc1 | 952.787 | -1.442 | 376.8 | 23 | 62 | 6 | 21 | 0.035993 |
2gce | 1.85 | 2,007 | SFC | B | 1752 | kd | = | 24.5 | uM | -4.610834 | MOAD | Kd=24.5uM | O06543,O06543 | probable alpha-methylacyl-CoA racemase MCR,probable alpha-methylacyl-CoA racemase MCR | CC(C)Cc1ccc([C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H]([n+]3c[nH]c4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])cc1 | 952.787 | -1.442 | 376.8 | 23 | 62 | 6 | 21 | 0.035993 |
2gce | 1.85 | 2,007 | SFC | C | 1753 | kd | = | 24.5 | uM | -4.610834 | MOAD | Kd=24.5uM | O06543,O06543 | probable alpha-methylacyl-CoA racemase MCR,probable alpha-methylacyl-CoA racemase MCR | CC(C)Cc1ccc([C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H]([n+]3c[nH]c4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])cc1 | 952.787 | -1.442 | 376.8 | 23 | 62 | 6 | 21 | 0.035993 |
2gcq | 2.0 | 2,007 | HDA | A | 437 | ki | = | 17 | uM | -4.769551 | MOAD | Ki=17.0uM | P0A7D4 | Adenylosuccinate Synthetase | O=CN(O)CC(=O)[O-] | 118.068 | -2.4161 | 80.67 | 3 | 8 | 1 | 4 | 0.253913 |
2gd8 | 1.46 | 2,007 | PO1 | A | 264 | ic50 | = | 379 | nM | -6.421361 | MOAD | ic50=379.0nM | P00918 | Carbonic anhydrase 2 | COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@@H]12 | 460.574 | 1.7223 | 148.01 | 5 | 30 | 2 | 7 | 0.679448 |
2gd8 | 1.46 | 2,007 | PO1 | A | 265 | ic50 | = | 379 | nM | -6.421361 | MOAD | ic50=379.0nM | P00918 | Carbonic anhydrase 2 | COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@@H]12 | 460.574 | 1.7223 | 148.01 | 5 | 30 | 2 | 7 | 0.679448 |
2gde | 2.0 | 2,007 | SN3 | H | 401 | ic50 | = | 5.7 | nM | -8.244125 | MOAD | ic50=5.7nM | P00734,P00734 | Thrombin heavy chain,Thrombin light chain | CO[C@H](COS(=O)(=O)[O-])C(=O)N[C@@H](C(=O)N1[C@H](C(=O)NCCC2=CCN(C(N)=[NH2+])C2)C[C@@H]2C[C@H](O)[C@@H](O)C[C@@H]21)[C@H](Cl)C(C)C | 667.182 | -3.8502 | 249.48 | 13 | 44 | 6 | 10 | 0.027607 |
2gdo | 3.0 | 2,007 | 12C | A | 298 | ic50 | = | 0.32 | nM | -9.49485 | BindingDB | IC50=0.320000nM | O14757 | Serine/threonine-protein kinase Chk1 | O=c1[nH]c2ccc(Cl)cc2c(N[C@@H]2C[N@H+]3CC[C@@H]2CC3)c1-c1nc2ccccc2[nH]1 | 420.924 | 2.8138 | 78.01 | 3 | 30 | 4 | 3 | 0.41133 |
2geh | 2.0 | 2,006 | NHY | A | 300 | ki | = | 28 | uM | -4.552842 | MOAD | Ki=28.0uM | P00918 | Carbonic anhydrase 2 | NC(=O)NO | 76.055 | -0.9561 | 75.35 | 0 | 5 | 3 | 2 | 0.256644 |
2gfd | 2.3 | 2,007 | RDA | A | 1001 | kd | = | 0.52 | uM | -6.283997 | MOAD | Kd=0.52uM | P41148 | Endoplasmin | COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1cc(O)c(OC)cc1O | 411.794 | 2.5289 | 145.55 | 6 | 28 | 5 | 8 | 0.276707 |
2gfd | 2.3 | 2,007 | RDA | B | 1002 | kd | = | 0.52 | uM | -6.283997 | MOAD | Kd=0.52uM | P41148 | Endoplasmin | COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1cc(O)c(OC)cc1O | 411.794 | 2.5289 | 145.55 | 6 | 28 | 5 | 8 | 0.276707 |
2gfk | 1.9 | 2,007 | VII | A | 1410 | ic50 | = | 30 | uM | -4.522879 | MOAD | ic50=30.0uM | P52700,P52700 | Metallo-beta-lactamase L1,Metallo-beta-lactamase L1 | O=C([O-])c1c(-c2ccccc2)oc(-c2ccccc2)c1C(=O)[O-] | 306.273 | 1.3406 | 93.4 | 4 | 23 | 0 | 5 | 0.724796 |
2gfk | 1.9 | 2,007 | VII | B | 2410 | ic50 | = | 30 | uM | -4.522879 | MOAD | ic50=30.0uM | P52700,P52700 | Metallo-beta-lactamase L1,Metallo-beta-lactamase L1 | O=C([O-])c1c(-c2ccccc2)oc(-c2ccccc2)c1C(=O)[O-] | 306.273 | 1.3406 | 93.4 | 4 | 23 | 0 | 5 | 0.724796 |
2gfs | 1.752 | 2,006 | PQB | A | 361 | ic50 | = | 0.7 | uM | -6.154902 | MOAD | ic50=0.7uM | Q16539 | Mitogen-Activated Protein Kinase 14 | Nc1c(C(=O)c2cccc(OC[C@@H](O)CO)c2)cnn1-c1ccc(F)cc1 | 371.368 | 1.5566 | 110.6 | 7 | 27 | 3 | 7 | 0.543753 |
2gg0 | 1.28 | 2,006 | U11 | A | 601 | ic50 | = | 1.7 | uM | -5.769551 | MOAD | ic50=1.7uM | P0AE18 | Methionine aminopeptidase | COC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H]([NH3+])c1ccc(C(F)(F)F)cc1 | 392.354 | -0.8568 | 132.37 | 7 | 27 | 4 | 5 | 0.448645 |
2gg2 | 1.0 | 2,006 | U12 | A | 801 | ic50 | = | 0.25 | uM | -6.60206 | MOAD | ic50=0.25uM | P0AE18 | Methionine aminopeptidase | NC1=C(/N=N/c2cccc(C(F)(F)F)c2)C(=[NH2+])N=N1 | 269.21 | 1.5403 | 101.05 | 2 | 19 | 2 | 4 | 0.781436 |
2gg3 | 1.45 | 2,006 | U13 | A | 501 | ic50 | = | 0.58 | uM | -6.236572 | MOAD | ic50=0.58uM | P0AE18 | Methionine aminopeptidase | NC1=C(N=Nc2ccc(F)cc2)C(=[NH2+])N=N1 | 219.203 | 0.6606 | 101.05 | 2 | 16 | 2 | 4 | 0.701056 |
2gg5 | 2.12 | 2,006 | U19 | A | 501 | ic50 | = | 0.25 | uM | -6.60206 | MOAD | ic50=0.25uM | P0AE18 | Methionine aminopeptidase | NC1=C(/N=N/c2ccccc2C(F)(F)F)C(=[NH2+])N=N1 | 269.21 | 1.5403 | 101.05 | 2 | 19 | 2 | 4 | 0.781436 |
2gg7 | 1.12 | 2,006 | U14 | A | 701 | ic50 | = | 1.75 | uM | -5.756962 | MOAD | ic50=1.75uM | P0AE18 | Methionine aminopeptidase | NC1=C(/N=N/c2cccc(C(=O)[O-])c2)C(=[NH2+])N=N1 | 244.214 | -1.115 | 141.18 | 3 | 18 | 2 | 6 | 0.650295 |
2gg8 | 1.8 | 2,006 | U15 | A | 501 | ic50 | = | 25 | uM | -4.60206 | MOAD | ic50=25.0uM | P0AE18 | Methionine aminopeptidase | COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H]([NH3+])c1ccc(C)cc1 | 394.492 | -0.15248 | 132.37 | 9 | 28 | 4 | 5 | 0.432439 |
2gg9 | 1.05 | 2,006 | U16 | A | 801 | ic50 | = | 3.5 | uM | -5.455932 | MOAD | ic50=3.5uM | P0AE18 | Methionine aminopeptidase | COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H]([NH3+])c1ccc(C(C)C)cc1 | 422.546 | 0.6625 | 132.37 | 10 | 30 | 4 | 5 | 0.411366 |
2gga | 1.7 | 2,006 | GPJ | A | 701 | ki | = | 6 | mM | -2.221849 | MOAD | Ki=6.0mM | Q9R4E4 | 3-phosphoshikimate 1-carboxyvinyltransferase | O=C([O-])C[NH2+]CP(=O)([O-])[O-] | 167.057 | -4.8291 | 119.93 | 4 | 10 | 1 | 5 | 0.420807 |
2ggb | 2.13 | 2,006 | U17 | A | 304 | ic50 | = | 12 | uM | -4.920819 | MOAD | ic50=12.0uM | P0AE18 | Methionine aminopeptidase | CCCC[C@@H]([NH3+])[C@H](O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)OC | 376.474 | -1.671 | 152.6 | 12 | 26 | 5 | 6 | 0.256748 |
2ggd | 1.7 | 2,006 | GPJ | A | 601 | ic50 | = | 160 | uM | -3.79588 | MOAD | ic50=160.0uM | Q9R4E4 | 3-phosphoshikimate 1-carboxyvinyltransferase | O=C([O-])C[NH2+]CP(=O)([O-])[O-] | 167.057 | -4.8291 | 119.93 | 4 | 10 | 1 | 5 | 0.420807 |
2ggx | 1.9 | 2,006 | NPJ | A | 700 | ic50 | = | 0.32 | mM | -3.49485 | MOAD | ic50=0.32mM | P35247 | Pulmonary surfactant-associated protein D | O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1 | 463.392 | -3.4023 | 221.67 | 7 | 32 | 7 | 13 | 0.154885 |
2ggx | 1.9 | 2,006 | NPJ | B | 700 | ic50 | = | 0.32 | mM | -3.49485 | MOAD | ic50=0.32mM | P35247 | Pulmonary surfactant-associated protein D | O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1 | 463.392 | -3.4023 | 221.67 | 7 | 32 | 7 | 13 | 0.154885 |
2ggx | 1.9 | 2,006 | NPJ | C | 700 | ic50 | = | 0.32 | mM | -3.49485 | MOAD | ic50=0.32mM | P35247 | Pulmonary surfactant-associated protein D | O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1 | 463.392 | -3.4023 | 221.67 | 7 | 32 | 7 | 13 | 0.154885 |
2gh7 | 1.0 | 2,006 | BTQ | B | 5201 | kd | ~ | 0.1 | pM | -13 | MOAD | Kd~0.1pM | P22629,P22629 | 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 |
2gh7 | 1.0 | 2,006 | BTN | B | 5200 | kd | ~ | 0.1 | pM | -13 | MOAD | Kd~0.1pM | P22629,P22629 | 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 |
2gh7 | 1.0 | 2,006 | BTN | A | 5100 | kd | ~ | 0.1 | pM | -13 | MOAD | Kd~0.1pM | P22629,P22629 | 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 |
2gh7 | 1.0 | 2,006 | BTQ | A | 5101 | kd | ~ | 0.1 | pM | -13 | MOAD | Kd~0.1pM | P22629,P22629 | 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 |
2ghg | 3.5 | 2,007 | A53 | A | 1 | ki | = | 126 | nM | -6.899629 | BindingDB | Ki=126nM | O14757 | Serine/threonine-protein kinase Chk1 | [NH3+][C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2ccc[nH]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12 | 476.56 | 4.2827 | 110.44 | 7 | 36 | 4 | 3 | 0.263165 |
2giq | 1.65 | 2,007 | NN2 | A | 1001 | ic50 | = | 131 | nM | -6.882729 | MOAD | ic50=131.0nM | P26663 | RNA-directed RNA polymerase | O=c1c(C2=Nc3ccccc3S(=O)(=O)N2)c(O)c2cc(F)ccc2n1CCC1CC1 | 427.457 | 3.0165 | 100.76 | 4 | 30 | 2 | 6 | 0.668375 |
2giq | 1.65 | 2,007 | NN2 | B | 2001 | ic50 | = | 131 | nM | -6.882729 | MOAD | ic50=131.0nM | P26663 | RNA-directed RNA polymerase | O=c1c(C2=Nc3ccccc3S(=O)(=O)N2)c(O)c2cc(F)ccc2n1CCC1CC1 | 427.457 | 3.0165 | 100.76 | 4 | 30 | 2 | 6 | 0.668375 |
2gir | 1.9 | 2,007 | NN3 | A | 1001 | ic50 | = | 140 | nM | -6.853872 | MOAD | ic50=140.0nM | P26663 | RNA-directed RNA polymerase | CC(C)N(c1cc(-c2ccccc2)sc1C(=O)[O-])C(=O)[C@H]1CC[C@H](C)CC1 | 384.521 | 4.3463 | 60.44 | 5 | 27 | 0 | 4 | 0.770039 |
2gir | 1.9 | 2,007 | NN3 | B | 2001 | ic50 | = | 140 | nM | -6.853872 | MOAD | ic50=140.0nM | P26663 | RNA-directed RNA polymerase | CC(C)N(c1cc(-c2ccccc2)sc1C(=O)[O-])C(=O)[C@H]1CC[C@H](C)CC1 | 384.521 | 4.3463 | 60.44 | 5 | 27 | 0 | 4 | 0.770039 |
2giu | 2.2 | 2,006 | FBR | A | 600 | ic50 | = | 1.5 | nM | -8.823909 | MOAD | ic50=1.5nM | Q92731 | Estrogen receptor beta | CCCC[C@@]12CCC(=O)C(Br)=C1c1ccc(O)cc1C2 | 335.241 | 4.5938 | 37.3 | 3 | 20 | 1 | 2 | 0.876885 |
2gj4 | 1.6 | 2,007 | 2TH | A | 949 | ic50 | = | 319 | nM | -6.496209 | MOAD | ic50=319.0nM | P00489 | Glycogen phosphorylase, muscle form | O=C(N[C@@H]1Cc2ccccc2[C@H]1O)c1cc2cc(Cl)sc2[nH]1 | 332.812 | 3.2709 | 65.12 | 2 | 22 | 3 | 3 | 0.67403 |
2gj5 | 2.4 | 2,007 | VD3 | A | 163 | kd | = | 4.74 | nM | -8.324222 | MOAD | Kd=4.74nM | P02754 | Beta-lactoglobulin | C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12 | 384.648 | 7.619 | 20.23 | 6 | 28 | 1 | 1 | 0.499104 |
2gj5 | 2.4 | 2,007 | VD3 | A | 164 | kd | = | 4.74 | nM | -8.324222 | MOAD | Kd=4.74nM | P02754 | Beta-lactoglobulin | C=C1CC[C@H](O)C/C1=C\C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12 | 384.648 | 7.619 | 20.23 | 6 | 28 | 1 | 1 | 0.499104 |
2gk1 | 3.25 | 2,006 | NGT | C | 530 | ki | = | 270 | nM | -6.568636 | BindingDB | Ki=270nM | P06865,P07686,P07686,P06865 | Beta-hexosaminidase subunit alpha,Beta-hexosaminidase subunit beta chain B,Beta-hexosaminidase subunit beta chain A,Beta-hexosaminidase subunit alpha | CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1 | 219.262 | -1.0408 | 82.28 | 1 | 14 | 3 | 6 | 0.524516 |
2gk1 | 3.25 | 2,006 | NGT | B | 22 | ki | = | 190 | nM | -6.721246 | BindingDB | Ki=190nM | P06865,P07686,P06865,P07686,P07686 | Beta-hexosaminidase subunit alpha,Beta-hexosaminidase subunit beta,Beta-hexosaminidase subunit alpha,Beta-hexosaminidase subunit beta chain A,Beta-hexosaminidase subunit beta chain B | CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1 | 219.262 | -1.0408 | 82.28 | 1 | 14 | 3 | 6 | 0.524516 |
2gk1 | 3.25 | 2,006 | NGT | H | 28 | ki | = | 190 | nM | -6.721246 | BindingDB | Ki=190nM | P07686,P06865,P06865,P07686,P07686 | Beta-hexosaminidase subunit beta,Beta-hexosaminidase subunit alpha,Beta-hexosaminidase subunit alpha,Beta-hexosaminidase subunit beta chain B,Beta-hexosaminidase subunit beta chain A | CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1 | 219.262 | -1.0408 | 82.28 | 1 | 14 | 3 | 6 | 0.524516 |
2gk1 | 3.25 | 2,006 | NGT | G | 533 | ki | = | 270 | nM | -6.568636 | BindingDB | Ki=270nM | P06865,P07686,P06865,P07686 | Beta-hexosaminidase subunit alpha,Beta-hexosaminidase subunit beta chain B,Beta-hexosaminidase subunit alpha,Beta-hexosaminidase subunit beta chain A | CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1 | 219.262 | -1.0408 | 82.28 | 1 | 14 | 3 | 6 | 0.524516 |
2gk1 | 3.25 | 2,006 | NGT | A | 21 | ki | = | 270 | nM | -6.568636 | BindingDB | Ki=270nM | P06865,P07686,P06865,P07686 | Beta-hexosaminidase subunit alpha,Beta-hexosaminidase subunit beta chain B,Beta-hexosaminidase subunit alpha,Beta-hexosaminidase subunit beta chain A | CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1 | 219.262 | -1.0408 | 82.28 | 1 | 14 | 3 | 6 | 0.524516 |
2gk1 | 3.25 | 2,006 | NGT | E | 530 | ki | = | 270 | nM | -6.568636 | BindingDB | Ki=270nM | P07686,P06865,P07686,P06865 | Beta-hexosaminidase subunit beta chain A,Beta-hexosaminidase subunit alpha,Beta-hexosaminidase subunit beta chain B,Beta-hexosaminidase subunit alpha | CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1 | 219.262 | -1.0408 | 82.28 | 1 | 14 | 3 | 6 | 0.524516 |
2gk1 | 3.25 | 2,006 | NGT | D | 24 | ki | = | 190 | nM | -6.721246 | BindingDB | Ki=190nM | P06865,P07686,P07686,P07686,P06865 | Beta-hexosaminidase subunit alpha,Beta-hexosaminidase subunit beta chain B,Beta-hexosaminidase subunit beta,Beta-hexosaminidase subunit beta chain A,Beta-hexosaminidase subunit alpha | CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1 | 219.262 | -1.0408 | 82.28 | 1 | 14 | 3 | 6 | 0.524516 |
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