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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2bo4 | 1.95 | 2,005 | FLC | E | 1382 | ki | = | 24.6 | uM | -4.609065 | MOAD | Ki=24.6uM | Q9RFR0 | MANNOSYLGLYCERATE SYNTHASE | O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] | 189.099 | -5.2526 | 140.62 | 5 | 13 | 1 | 7 | 0.454904 |
2bo4 | 1.95 | 2,005 | FLC | D | 1382 | ki | = | 24.6 | uM | -4.609065 | MOAD | Ki=24.6uM | Q9RFR0 | MANNOSYLGLYCERATE SYNTHASE | O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] | 189.099 | -5.2526 | 140.62 | 5 | 13 | 1 | 7 | 0.454904 |
2boh | 2.2 | 2,006 | IIA | B | 1 | ki | = | 3 | nM | -8.522879 | MOAD | Ki=3.0nM | P00742,P00742 | COAGULATION FACTOR XA,COAGULATION FACTOR XA | CC(C)[N@H+]1CC[C@H](NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1 | 484.045 | 4.245 | 64.5 | 6 | 33 | 2 | 5 | 0.430758 |
2boi | 1.1 | 2,006 | MFU | A | 400 | ic50 | = | 48 | uM | -4.318759 | MOAD | ic50=48.0uM | Q7NX84,Q7NX84 | CV-IIL LECTIN,CV-IIL LECTIN | CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 178.184 | -1.5397 | 79.15 | 1 | 12 | 3 | 5 | 0.453282 |
2boi | 1.1 | 2,006 | MFU | B | 700 | ic50 | = | 48 | uM | -4.318759 | MOAD | ic50=48.0uM | Q7NX84,Q7NX84 | CV-IIL LECTIN,CV-IIL LECTIN | CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 178.184 | -1.5397 | 79.15 | 1 | 12 | 3 | 5 | 0.453282 |
2boj | 1.8 | 2,006 | ARW | A | 1115 | kd | = | 1.7 | uM | -5.769551 | MOAD | Kd=1.7uM | Q9HYN5,Q9HYN5 | PSEUDOMONAS AERUGINOSA LECTIN II,PSEUDOMONAS AERUGINOSA LECTIN II | CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O | 164.157 | -1.9282 | 79.15 | 1 | 11 | 3 | 5 | 0.42045 |
2boj | 1.8 | 2,006 | ARW | B | 1115 | kd | = | 1.7 | uM | -5.769551 | MOAD | Kd=1.7uM | Q9HYN5,Q9HYN5 | PSEUDOMONAS AERUGINOSA LECTIN II,PSEUDOMONAS AERUGINOSA LECTIN II | CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O | 164.157 | -1.9282 | 79.15 | 1 | 11 | 3 | 5 | 0.42045 |
2boj | 1.8 | 2,006 | ARW | C | 1115 | kd | = | 1.7 | uM | -5.769551 | MOAD | Kd=1.7uM | Q9HYN5,Q9HYN5 | PSEUDOMONAS AERUGINOSA LECTIN II,PSEUDOMONAS AERUGINOSA LECTIN II | CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O | 164.157 | -1.9282 | 79.15 | 1 | 11 | 3 | 5 | 0.42045 |
2boj | 1.8 | 2,006 | ARW | D | 1115 | kd | = | 1.7 | uM | -5.769551 | MOAD | Kd=1.7uM | Q9HYN5,Q9HYN5 | PSEUDOMONAS AERUGINOSA LECTIN II,PSEUDOMONAS AERUGINOSA LECTIN II | CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O | 164.157 | -1.9282 | 79.15 | 1 | 11 | 3 | 5 | 0.42045 |
2bok | 1.64 | 2,005 | 784 | A | 1244 | ki | = | 0.28 | uM | -6.552842 | MOAD | Ki=0.28uM | P00742,P00742 | COAGULATION FACTOR X,COAGULATION FACTOR X | C[N+](C)(C)CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccc(C(N)=[NH2+])cc1)[N@H+]1CCC[C@@H]21 | 400.547 | -2.0495 | 93.43 | 6 | 29 | 3 | 2 | 0.222124 |
2bpm | 2.4 | 2,005 | 529 | A | 1299 | ic50 | = | 2 | nM | -8.69897 | MOAD | ic50=2.0nM | P24941 | CELL DIVISION PROTEIN KINASE 2 | C[C@H](C(=O)N=C1C=C(C2CC2)N=N1)c1ccc(N2CCNC2=O)cc1 | 337.383 | 3.0045 | 86.49 | 4 | 25 | 1 | 3 | 0.915354 |
2bpm | 2.4 | 2,005 | 529 | C | 1299 | ic50 | = | 2 | nM | -8.69897 | MOAD | ic50=2.0nM | P24941 | CELL DIVISION PROTEIN KINASE 2 | C[C@H](C(=O)N=C1C=C(C2CC2)N=N1)c1ccc(N2CCNC2=O)cc1 | 337.383 | 3.0045 | 86.49 | 4 | 25 | 1 | 3 | 0.915354 |
2bpv | 1.9 | 1,999 | 1IN | B | 902 | ki | = | 21.2 | nM | -7.673664 | MOAD | Ki=21.2nM | P04587,P04587 | HIV-1 PROTEASE,HIV-1 PROTEASE | C[C@H]1CC[C@@H](O)[C@H]1NC(=O)[C@H](Cc1ccccc1)C[C@H](O)C[N@@H+]1CCN(C(=O)CCc2cccnc2)C[C@H]1C(=O)NC(C)(C)C | 622.831 | 0.9101 | 136.3 | 12 | 45 | 5 | 6 | 0.238916 |
2bpy | 1.9 | 1,999 | 3IN | B | 902 | ki | = | 39.8 | nM | -7.400117 | MOAD | Ki=39.8nM | P04587,P04587 | HIV-1 PROTEASE,HIV-1 PROTEASE | C[C@H]1CC[C@@H](O)[C@H]1NC(=O)[C@H](Cc1ccccc1)C[C@H](O)C[N@@H+]1CCN(C(=O)c2cnc(N3CC[NH+](C)CC3)c(Cl)n2)C[C@H]1C(=O)NC(C)(C)C | 729.367 | -1.0258 | 156.87 | 11 | 51 | 6 | 8 | 0.171823 |
2bpz | 2.5 | 1,999 | 3IN | B | 902 | ki | = | 39.8 | nM | -7.400117 | MOAD | Ki=39.8nM | P04587,P04587 | HIV-1 PROTEASE,HIV-1 PROTEASE | C[C@H]1CC[C@@H](O)[C@H]1NC(=O)[C@H](Cc1ccccc1)C[C@H](O)C[N@@H+]1CCN(C(=O)c2cnc(N3CC[NH+](C)CC3)c(Cl)n2)C[C@H]1C(=O)NC(C)(C)C | 729.367 | -1.0258 | 156.87 | 11 | 51 | 6 | 8 | 0.171823 |
2bq6 | 3.0 | 2,006 | IIB | B | 1246 | ki | = | 0.07 | nM | -10.154902 | BindingDB | Ki=0.07nM | P00742,P00742 | COAGULATION FACTOR X,FACTOR XA | Cc1cccc2c(C#N)c(C(=O)N[C@H]3CC[N@H+](C(C)C)CC3)n(Cc3cc(-c4ccc(Cl)s4)on3)c12 | 523.082 | 4.4251 | 88.29 | 6 | 36 | 2 | 6 | 0.392022 |
2bq7 | 2.2 | 2,006 | IID | A | 1001 | ki | = | 89 | nM | -7.05061 | MOAD | Ki=89.0nM | P00742,P00742 | COAGULATION FACTOR X,FACTOR XA | COc1cccc(Cn2c(C(=O)N[C@H]3CC[N@H+](C(C)C)CC3)cc3ccccc32)c1 | 406.55 | 2.8837 | 47.7 | 6 | 30 | 2 | 3 | 0.661357 |
2bqv | 2.1 | 2,005 | A1A | A | 1100 | ki | = | 9 | nM | -8.045757 | MOAD | Ki=9.0nM | O92139,O92139 | HIV-1 PROTEASE,HIV-1 PROTEASE | COC(=O)N[C@H](C(=O)NN(Cc1ccccc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)C | 588.705 | 2.6487 | 140.23 | 12 | 43 | 5 | 7 | 0.205046 |
2bqw | 2.95 | 2,006 | IIE | B | 1246 | ki | = | 3 | nM | -8.522879 | BindingDB | Ki=3nM | P00742,P00742 | COAGULATION FACTOR X,FACTOR XA | CC(C)[N@H+]1CC[C@H](NC(=O)c2cc3ccccc3n2CC(=O)Nc2ccc(Cl)cc2)CC1 | 453.994 | 3.1189 | 67.57 | 6 | 32 | 3 | 3 | 0.536492 |
2bqz | 1.5 | 2,005 | ARG-TYR | F | 17-26 | kd | = | 20 | uM | -4.69897 | MOAD | Kd=20.0uM | Q9NQR1 | SET8 PROTEIN | C[NH2+]CCCC[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])C(C)C | 1,373.611 | -15.9641 | 669.33 | 47 | 97 | 23 | 16 | 0.01662 |
2bqz | 1.5 | 2,005 | ARG-TYR | B | 17-26 | kd | = | 20 | uM | -4.69897 | MOAD | Kd=20.0uM | Q9NQR1 | SET8 PROTEIN | C[NH2+]CCCC[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])C(C)C | 1,373.611 | -15.9641 | 669.33 | 47 | 97 | 23 | 16 | 0.01662 |
2br1 | 2.0 | 2,005 | PFP | A | 1277 | ki | = | 7.2 | uM | -5.142668 | MOAD | Ki=7.2uM | O14757 | SERINE/THREONINE-PROTEIN KINASE CHK1 | COc1ccc(-c2oc3ncnc(NCCO)c3c2-c2ccc(OC)cc2)cc1 | 391.427 | 3.9782 | 89.64 | 7 | 29 | 2 | 7 | 0.492451 |
2br6 | 1.7 | 2,005 | HSL | A | 1255 | ki | = | 1.1 | mM | -2.958607 | MOAD | Ki=1.1mM | P0CJ63 | AIIA-LIKE PROTEIN | [NH3+][C@H]1CCOC1=O | 102.113 | -1.4562 | 53.94 | 0 | 7 | 1 | 2 | 0.380069 |
2brb | 2.1 | 2,005 | PFQ | A | 1277 | ki | = | 13.7 | uM | -4.863279 | MOAD | Ki=13.7uM | O14757 | SERINE/THREONINE-PROTEIN KINASE CHK1 | OCCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12 | 331.375 | 3.961 | 71.18 | 5 | 25 | 2 | 5 | 0.579035 |
2brc | 1.6 | 2,005 | CT5 | A | 1215 | ic50 | = | 7.1 | uM | -5.148742 | MOAD | ic50=7.1uM | P02829 | ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | CCc1cc(-c2[nH]nc(C)c2-c2ccc3c(c2)OCCO3)c(O)cc1O | 352.39 | 3.79692 | 87.6 | 3 | 26 | 3 | 5 | 0.667306 |
2bre | 2.0 | 2,005 | KJ2 | A | 1214 | ic50 | < | 1 | uM | -6 | MOAD | ic50<1.0uM | P02829 | ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | [NH3+]CCCOc1ccc(-c2cn[nH]c2-c2cc(Cl)c(O)cc2O)cc1 | 360.821 | 2.8191 | 106.01 | 6 | 25 | 4 | 4 | 0.506955 |
2bre | 2.0 | 2,005 | KJ2 | B | 1220 | ic50 | < | 1 | uM | -6 | MOAD | ic50<1.0uM | P02829 | ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | [NH3+]CCCOc1ccc(-c2cn[nH]c2-c2cc(Cl)c(O)cc2O)cc1 | 360.821 | 2.8191 | 106.01 | 6 | 25 | 4 | 4 | 0.506955 |
2brg | 2.1 | 2,005 | DFY | A | 1270 | ic50 | = | 6.1 | uM | -5.21467 | MOAD | ic50=6.1uM | O14757 | SERINE/THREONINE-PROTEIN KINASE CHK1 | CN(CCO)c1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12 | 345.402 | 3.9853 | 62.39 | 5 | 26 | 1 | 5 | 0.592563 |
2brh | 2.1 | 2,005 | DFW | A | 1272 | ic50 | = | 22.9 | uM | -4.640165 | MOAD | ic50=22.9uM | O14757 | SERINE/THREONINE-PROTEIN KINASE CHK1 | O=C([O-])CNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12 | 344.35 | 2.7186 | 91.08 | 5 | 26 | 1 | 6 | 0.598464 |
2brm | 2.2 | 2,005 | DFZ | A | 1275 | ki | = | 1.3 | uM | -5.886057 | MOAD | Ki=1.3uM | O14757 | SERINE/THREONINE-PROTEIN KINASE CHK1 | OCCNc1ncnc2[nH]c(-c3ccccc3)c(-c3ccccc3)c12 | 330.391 | 3.6961 | 73.83 | 5 | 25 | 3 | 4 | 0.521564 |
2brn | 2.8 | 2,005 | DF1 | A | 1277 | ic50 | = | 5,500 | nM | -5.259637 | BindingDB | IC50=5500nM | O14757 | SERINE/THREONINE-PROTEIN KINASE CHK1 | C[C@@H](O)CNc1ncnc2[nH]c(-c3ccccc3)c(-c3ccccc3)c12 | 344.418 | 4.0846 | 73.83 | 5 | 26 | 3 | 4 | 0.509819 |
2bro | 2.2 | 2,005 | DF2 | A | 1277 | ic50 | = | 1.4 | uM | -5.853872 | MOAD | ic50=1.4uM | O14757 | SERINE/THREONINE-PROTEIN KINASE CHK1 | OC[C@H](O)CNc1ncnc2[nH]c(-c3ccccc3)c(-c3ccccc3)c12 | 360.417 | 3.057 | 94.06 | 6 | 27 | 4 | 5 | 0.423962 |
2brp | 2.0 | 2,006 | SIE | A | 1000 | ic50 | > | 100 | uM | -4 | MOAD | ic50>100.0uM | Q54873 | HYALURONATE LYASE | CCCCCCCCCCn1c(-c2ccc(OS(N)(=O)=O)cc2)cc2ccc(OS(N)(=O)=O)cc21 | 523.677 | 4.6136 | 143.71 | 14 | 35 | 2 | 7 | 0.295236 |
2bs5 | 2.1 | 2,005 | BGC-FUC | C | 1-3 | kd | = | 250 | nM | -6.60206 | MOAD | Kd=250.0nM | A0A0S4TLR1 | FUCOSE-BINDING LECTIN PROTEIN | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O | 488.439 | -6.5454 | 248.45 | 6 | 33 | 10 | 15 | 0.166843 |
2bs5 | 2.1 | 2,005 | BGC-FUC | B | 1-3 | kd | = | 250 | nM | -6.60206 | MOAD | Kd=250.0nM | A0A0S4TLR1 | FUCOSE-BINDING LECTIN PROTEIN | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O | 488.439 | -6.5454 | 248.45 | 6 | 33 | 10 | 15 | 0.166843 |
2bsa | 1.92 | 2,005 | NAP | A | 1305 | kd | < | 0.01 | uM | -8 | MOAD | Kd<0.01uM | P21890 | FERREDOXIN-NADP REDUCTASE | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 740.385 | -5.4269 | 376.11 | 13 | 48 | 5 | 22 | 0.080579 |
2bsl | 2.3 | 2,006 | DHB | B | 1313 | kd | = | 8 | uM | -5.09691 | MOAD | Kd=8.0uM | A2RJT9 | DIHYDROOROTATE DEHYDROGENASE A | O=C([O-])c1ccc(O)c(O)c1 | 153.113 | -0.5387 | 80.59 | 1 | 11 | 2 | 4 | 0.53079 |
2bsm | 2.05 | 2,005 | BSM | A | 1224 | ic50 | = | 1.5 | uM | -5.823909 | MOAD | ic50=1.5uM | P07900 | HEAT SHOCK PROTEIN HSP90-ALPHA | CCNC(=O)c1n[nH]c(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1 | 387.823 | 3.5666 | 107.47 | 5 | 27 | 4 | 5 | 0.535022 |
2bt0 | 1.9 | 2,005 | CT5 | A | 1224 | ic50 | = | 5.7 | uM | -5.244125 | MOAD | ic50=5.7uM | P07900 | HEAT SHOCK PROTEIN HSP90-ALPHA | CCc1cc(-c2[nH]nc(C)c2-c2ccc3c(c2)OCCO3)c(O)cc1O | 352.39 | 3.79692 | 87.6 | 3 | 26 | 3 | 5 | 0.667306 |
2bt0 | 1.9 | 2,005 | CT5 | B | 1224 | ic50 | = | 5.7 | uM | -5.244125 | MOAD | ic50=5.7uM | P07900 | HEAT SHOCK PROTEIN HSP90-ALPHA | CCc1cc(-c2[nH]nc(C)c2-c2ccc3c(c2)OCCO3)c(O)cc1O | 352.39 | 3.79692 | 87.6 | 3 | 26 | 3 | 5 | 0.667306 |
2bt4 | 1.7 | 2,006 | CA2 | J | 1960 | ki | = | 33 | uM | -4.481486 | MOAD | Ki=33.0uM | P15474,P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C[C@H](CCCOc2ccccc2)[C@@H](O)[C@H](O)C1 | 309.338 | -0.5416 | 110.05 | 6 | 22 | 3 | 6 | 0.608746 |
2bt4 | 1.7 | 2,006 | CA2 | L | 2360 | ki | = | 33 | uM | -4.481486 | MOAD | Ki=33.0uM | P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C[C@H](CCCOc2ccccc2)[C@@H](O)[C@H](O)C1 | 309.338 | -0.5416 | 110.05 | 6 | 22 | 3 | 6 | 0.608746 |
2bt4 | 1.7 | 2,006 | CA2 | K | 2160 | ki | = | 33 | uM | -4.481486 | MOAD | Ki=33.0uM | P15474,P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C[C@H](CCCOc2ccccc2)[C@@H](O)[C@H](O)C1 | 309.338 | -0.5416 | 110.05 | 6 | 22 | 3 | 6 | 0.608746 |
2bt4 | 1.7 | 2,006 | CA2 | I | 1760 | ki | = | 33 | uM | -4.481486 | MOAD | Ki=33.0uM | P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C[C@H](CCCOc2ccccc2)[C@@H](O)[C@H](O)C1 | 309.338 | -0.5416 | 110.05 | 6 | 22 | 3 | 6 | 0.608746 |
2bt4 | 1.7 | 2,006 | CA2 | H | 1560 | ki | = | 33 | uM | -4.481486 | MOAD | Ki=33.0uM | P15474,P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C[C@H](CCCOc2ccccc2)[C@@H](O)[C@H](O)C1 | 309.338 | -0.5416 | 110.05 | 6 | 22 | 3 | 6 | 0.608746 |
2bt4 | 1.7 | 2,006 | CA2 | G | 1360 | ki | = | 33 | uM | -4.481486 | MOAD | Ki=33.0uM | P15474,P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C[C@H](CCCOc2ccccc2)[C@@H](O)[C@H](O)C1 | 309.338 | -0.5416 | 110.05 | 6 | 22 | 3 | 6 | 0.608746 |
2bt4 | 1.7 | 2,006 | CA2 | D | 760 | ki | = | 33 | uM | -4.481486 | MOAD | Ki=33.0uM | P15474,P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C[C@H](CCCOc2ccccc2)[C@@H](O)[C@H](O)C1 | 309.338 | -0.5416 | 110.05 | 6 | 22 | 3 | 6 | 0.608746 |
2bt4 | 1.7 | 2,006 | CA2 | E | 960 | ki | = | 33 | uM | -4.481486 | MOAD | Ki=33.0uM | P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C[C@H](CCCOc2ccccc2)[C@@H](O)[C@H](O)C1 | 309.338 | -0.5416 | 110.05 | 6 | 22 | 3 | 6 | 0.608746 |
2bt4 | 1.7 | 2,006 | CA2 | C | 560 | ki | = | 33 | uM | -4.481486 | MOAD | Ki=33.0uM | P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C[C@H](CCCOc2ccccc2)[C@@H](O)[C@H](O)C1 | 309.338 | -0.5416 | 110.05 | 6 | 22 | 3 | 6 | 0.608746 |
2bt4 | 1.7 | 2,006 | CA2 | B | 360 | ki | = | 33 | uM | -4.481486 | MOAD | Ki=33.0uM | P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C[C@H](CCCOc2ccccc2)[C@@H](O)[C@H](O)C1 | 309.338 | -0.5416 | 110.05 | 6 | 22 | 3 | 6 | 0.608746 |
2bt4 | 1.7 | 2,006 | CA2 | A | 160 | ki | = | 33 | uM | -4.481486 | MOAD | Ki=33.0uM | P15474,P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C[C@H](CCCOc2ccccc2)[C@@H](O)[C@H](O)C1 | 309.338 | -0.5416 | 110.05 | 6 | 22 | 3 | 6 | 0.608746 |
2bt4 | 1.7 | 2,006 | CA2 | F | 1160 | ki | = | 33 | uM | -4.481486 | MOAD | Ki=33.0uM | P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C[C@H](CCCOc2ccccc2)[C@@H](O)[C@H](O)C1 | 309.338 | -0.5416 | 110.05 | 6 | 22 | 3 | 6 | 0.608746 |
2bt9 | 0.94 | 2,005 | MFU | C | 1090 | kd | = | 0.64 | uM | -6.19382 | MOAD | Kd=0.64uM | Q8XXK6 | LECTIN | CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 178.184 | -1.5397 | 79.15 | 1 | 12 | 3 | 5 | 0.453282 |
2bt9 | 0.94 | 2,005 | MFU | B | 1090 | kd | = | 0.64 | uM | -6.19382 | MOAD | Kd=0.64uM | Q8XXK6,Q8XXK6 | LECTIN,LECTIN | CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 178.184 | -1.5397 | 79.15 | 1 | 12 | 3 | 5 | 0.453282 |
2bt9 | 0.94 | 2,005 | MFU | C | 1091 | kd | = | 0.64 | uM | -6.19382 | MOAD | Kd=0.64uM | Q8XXK6,Q8XXK6 | LECTIN,LECTIN | CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 178.184 | -1.5397 | 79.15 | 1 | 12 | 3 | 5 | 0.453282 |
2bt9 | 0.94 | 2,005 | MFU | A | 1092 | kd | = | 0.64 | uM | -6.19382 | MOAD | Kd=0.64uM | Q8XXK6,Q8XXK6 | LECTIN,LECTIN | CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 178.184 | -1.5397 | 79.15 | 1 | 12 | 3 | 5 | 0.453282 |
2bt9 | 0.94 | 2,005 | MFU | A | 1091 | kd | = | 0.64 | uM | -6.19382 | MOAD | Kd=0.64uM | Q8XXK6 | LECTIN | CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 178.184 | -1.5397 | 79.15 | 1 | 12 | 3 | 5 | 0.453282 |
2bt9 | 0.94 | 2,005 | MFU | B | 1089 | kd | = | 0.64 | uM | -6.19382 | MOAD | Kd=0.64uM | Q8XXK6 | LECTIN | CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 178.184 | -1.5397 | 79.15 | 1 | 12 | 3 | 5 | 0.453282 |
2btr | 1.85 | 2,005 | U73 | A | 300 | ic50 | = | 95 | nM | -7.022276 | MOAD | ic50=95.0nM | P24941 | CELL DIVISION PROTEIN KINASE 2 | CC(C)c1cnc(NC(=O)Cc2cccnc2)s1 | 261.35 | 2.8427 | 54.88 | 4 | 18 | 1 | 4 | 0.920366 |
2bts | 1.99 | 2,005 | U32 | A | 1299 | ic50 | = | 20 | nM | -7.69897 | MOAD | ic50=20.0nM | P24941 | CELL DIVISION PROTEIN KINASE 2 | CC(C)c1cnc(Nc2ccc(S(N)(=O)=O)cc2)s1 | 297.405 | 2.6575 | 85.08 | 4 | 19 | 2 | 5 | 0.908191 |
2bu2 | 2.4 | 2,006 | TF1 | A | 1387 | ic50 | = | 17 | nM | -7.769551 | BindingDB | EC50=57nM,IC50=17nM | Q15119 | PYRUVATE DEHYDROGENSAE KINASE ISOENZYME 2 | C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)[C@@H](C)CN1C(=O)c1ccc(C#N)cc1 | 383.37 | 1.93298 | 84.64 | 2 | 27 | 1 | 4 | 0.845877 |
2bu5 | 2.35 | 2,006 | TF1 | A | 1386 | ic50 | = | 17 | nM | -7.769551 | BindingDB | EC50=57nM,IC50=17nM | Q15119 | PYRUVATE DEHYDROGENASE KINASE ISOENZYME 2 | C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)[C@@H](C)CN1C(=O)c1ccc(C#N)cc1 | 383.37 | 1.93298 | 84.64 | 2 | 27 | 1 | 4 | 0.845877 |
2bu7 | 2.4 | 2,006 | TF3 | A | 1386 | ic50 | = | 2,000 | nM | -5.69897 | BindingDB | IC50=2000nM | Q15119 | PYRUVATE DEHYDROGENASE KINASE ISOENZYME 2 | CC(C)c1ccc(COc2ccc(CC(=O)NCC[NH3+])cc2Cl)cc1 | 361.893 | 2.943 | 65.97 | 8 | 25 | 2 | 2 | 0.758735 |
2bu8 | 2.5 | 2,006 | TF4 | A | 1379 | ic50 | = | 504,000 | nM | -3.297569 | BindingDB | IC50=504000nM | Q15119 | PYRUVATE DEHYDROGENASE KINASE ISOENZYME 2 | O=C([O-])C(Cl)Cl | 127.934 | -0.46 | 40.13 | 1 | 6 | 0 | 2 | 0.447949 |
2bua | 2.56 | 2,006 | 007 | A | 1767 | ic50 | = | 30,000 | nM | -4.522879 | BindingDB | IC50=30000nM | P22411 | DIPEPTIDYL PEPTIDASE IV | [NH3+]CC1(c2ccccc2)CCCC1 | 176.283 | 1.7403 | 27.64 | 2 | 13 | 1 | 0 | 0.710635 |
2bua | 2.56 | 2,006 | 007 | B | 1767 | ic50 | = | 30,000 | nM | -4.522879 | BindingDB | IC50=30000nM | P22411 | DIPEPTIDYL PEPTIDASE IV | [NH3+]CC1(c2ccccc2)CCCC1 | 176.283 | 1.7403 | 27.64 | 2 | 13 | 1 | 0 | 0.710635 |
2bua | 2.56 | 2,006 | 007 | C | 1767 | ic50 | = | 30,000 | nM | -4.522879 | BindingDB | IC50=30000nM | P22411 | DIPEPTIDYL PEPTIDASE IV | [NH3+]CC1(c2ccccc2)CCCC1 | 176.283 | 1.7403 | 27.64 | 2 | 13 | 1 | 0 | 0.710635 |
2bua | 2.56 | 2,006 | 007 | D | 1767 | ic50 | = | 30,000 | nM | -4.522879 | BindingDB | IC50=30000nM | P22411 | DIPEPTIDYL PEPTIDASE IV | [NH3+]CC1(c2ccccc2)CCCC1 | 176.283 | 1.7403 | 27.64 | 2 | 13 | 1 | 0 | 0.710635 |
2bub | 2.66 | 2,006 | FPB | A | 1771 | ic50 | = | 90 | nM | -7.045757 | BindingDB | IC50=90nM | P27487 | DIPEPTIDYL PEPTIDASE 4 | [NH3+][C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1)Cc1ccccc1F | 384.475 | 1.7898 | 77.05 | 7 | 28 | 2 | 2 | 0.763562 |
2bub | 2.66 | 2,006 | FPB | B | 1771 | ic50 | = | 90 | nM | -7.045757 | BindingDB | IC50=90nM | P27487 | DIPEPTIDYL PEPTIDASE 4 | [NH3+][C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1)Cc1ccccc1F | 384.475 | 1.7898 | 77.05 | 7 | 28 | 2 | 2 | 0.763562 |
2buc | 2.5 | 2,006 | 008 | A | 1767 | ic50 | = | 23 | nM | -7.638272 | MOAD | ic50=23.0nM | P22411 | DIPEPTIDYL PEPTIDASE IV | NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C[C@H]([NH3+])Cc1ccccc1F | 356.421 | 0.8076 | 91.04 | 5 | 26 | 2 | 2 | 0.829833 |
2buc | 2.5 | 2,006 | 008 | B | 1767 | ic50 | = | 23 | nM | -7.638272 | MOAD | ic50=23.0nM | P22411 | DIPEPTIDYL PEPTIDASE IV | NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C[C@H]([NH3+])Cc1ccccc1F | 356.421 | 0.8076 | 91.04 | 5 | 26 | 2 | 2 | 0.829833 |
2buc | 2.5 | 2,006 | 008 | C | 1767 | ic50 | = | 23 | nM | -7.638272 | MOAD | ic50=23.0nM | P22411 | DIPEPTIDYL PEPTIDASE IV | NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C[C@H]([NH3+])Cc1ccccc1F | 356.421 | 0.8076 | 91.04 | 5 | 26 | 2 | 2 | 0.829833 |
2buc | 2.5 | 2,006 | 008 | D | 1767 | ic50 | = | 23 | nM | -7.638272 | MOAD | ic50=23.0nM | P22411 | DIPEPTIDYL PEPTIDASE IV | NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C[C@H]([NH3+])Cc1ccccc1F | 356.421 | 0.8076 | 91.04 | 5 | 26 | 2 | 2 | 0.829833 |
2buv | 1.8 | 2,006 | DHB | B | 1542 | kd | = | 100 | uM | -4 | MOAD | Kd=100.0uM | P20371,P20372 | PROTOCATECHUATE 3,4-DIOXYGENASE ALPHA CHAIN,PROTOCATECHUATE 3,4-DIOXYGENASE BETA CHAIN | O=C([O-])c1ccc(O)c(O)c1 | 153.113 | -0.5387 | 80.59 | 1 | 11 | 2 | 4 | 0.53079 |
2bv4 | 1.0 | 2,006 | MMA | A | 400 | ic50 | = | 600 | uM | -3.221849 | MOAD | ic50=600.0uM | Q7NX84,Q7NX84 | LECTIN CV-IIL,LECTIN CV-IIL | CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
2bv4 | 1.0 | 2,006 | MMA | B | 400 | ic50 | = | 600 | uM | -3.221849 | MOAD | ic50=600.0uM | Q7NX84,Q7NX84 | LECTIN CV-IIL,LECTIN CV-IIL | CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
2bvd | 1.6 | 2,005 | ISX | A | 1284 | ki | = | 1 | uM | -6 | MOAD | Ki=1.0uM | P16218 | ENDOGLUCANASE H | OC[C@H]1C[NH2+]C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O | 310.323 | -5.2821 | 156.45 | 4 | 21 | 7 | 8 | 0.271356 |
2bve | 2.2 | 2,006 | PH5 | A | 1120 | ic50 | = | 215 | uM | -3.667562 | MOAD | ic50=215.0uM | Q62230,Q62230 | SIALOADHESIN,SIALOADHESIN | CCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OCc2ccccc2)(C(=O)[O-])C[C@@H]1O | 412.415 | -2.5919 | 168.61 | 9 | 29 | 5 | 9 | 0.292082 |
2bve | 2.2 | 2,006 | PH5 | B | 1119 | ic50 | = | 215 | uM | -3.667562 | MOAD | ic50=215.0uM | Q62230,Q62230 | SIALOADHESIN,SIALOADHESIN | CCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OCc2ccccc2)(C(=O)[O-])C[C@@H]1O | 412.415 | -2.5919 | 168.61 | 9 | 29 | 5 | 9 | 0.292082 |
2bw7 | 2.3 | 2,005 | ECS | A | 2203 | ic50 | ~ | 2 | uM | -5.69897 | MOAD | ic50~2.0uM | O32393,O32393 | ADENYLATE CYCLASE,ADENYLATE CYCLASE | C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 288.387 | 3.3148 | 60.69 | 0 | 21 | 3 | 3 | 0.64182 |
2bw7 | 2.3 | 2,005 | ECS | B | 2203 | ic50 | ~ | 2 | uM | -5.69897 | MOAD | ic50~2.0uM | O32393,O32393 | ADENYLATE CYCLASE,ADENYLATE CYCLASE | C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 288.387 | 3.3148 | 60.69 | 0 | 21 | 3 | 3 | 0.64182 |
2bxd | 3.05 | 2,005 | RWF | B | 2001 | kd | = | 12,000 | nM | -4.920819 | BindingDB | Kd=1.2E4nM | P02768 | SERUM ALBUMIN | CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O | 308.333 | 3.6096 | 67.51 | 4 | 23 | 1 | 4 | 0.747626 |
2bxd | 3.05 | 2,005 | RWF | A | 2001 | kd | = | 12,000 | nM | -4.920819 | BindingDB | Kd=1.2E4nM | P02768 | SERUM ALBUMIN | CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O | 308.333 | 3.6096 | 67.51 | 4 | 23 | 1 | 4 | 0.747626 |
2bxe | 2.95 | 2,005 | 1FL | A | 2001 | kd | = | 1,230 | nM | -5.910095 | BindingDB | Kd=1230nM,Ki=58884365535559nM | P02768 | SERUM ALBUMIN | O=C([O-])c1cc(-c2ccc(F)cc2F)ccc1O | 249.192 | 1.7009 | 60.36 | 2 | 18 | 1 | 3 | 0.880718 |
2bxe | 2.95 | 2,005 | 1FL | B | 2001 | kd | = | 1,230 | nM | -5.910095 | BindingDB | Kd=1230nM,Ki=58884365535559nM | P02768 | SERUM ALBUMIN | O=C([O-])c1cc(-c2ccc(F)cc2F)ccc1O | 249.192 | 1.7009 | 60.36 | 2 | 18 | 1 | 3 | 0.880718 |
2bxf | 2.95 | 2,005 | DZP | A | 2001 | kd | = | 24,547 | nM | -4.610002 | BindingDB | Kd=24547nM | P02768 | SERUM ALBUMIN | CN1C(=O)C[NH+]=C(c2ccccc2)c2cc(Cl)ccc21 | 285.754 | 1.2344 | 34.28 | 1 | 20 | 1 | 1 | 0.840327 |
2bxf | 2.95 | 2,005 | DZP | B | 2001 | kd | = | 24,547 | nM | -4.610002 | BindingDB | Kd=24547nM | P02768 | SERUM ALBUMIN | CN1C(=O)C[NH+]=C(c2ccccc2)c2cc(Cl)ccc21 | 285.754 | 1.2344 | 34.28 | 1 | 20 | 1 | 1 | 0.840327 |
2bxk | 2.4 | 2,005 | IMN | A | 2001 | kd | = | 700 | nM | -6.154902 | BindingDB | Kd=700nM,Ki=15135612484362nM | P02768 | SERUM ALBUMIN | COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1 | 356.785 | 2.59262 | 71.36 | 4 | 25 | 0 | 5 | 0.72001 |
2bxm | 2.5 | 2,005 | IMN | A | 2001 | kd | = | 700 | nM | -6.154902 | BindingDB | Kd=700nM,Ki=15135612484362nM | P02768 | SERUM ALBUMIN | COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1 | 356.785 | 2.59262 | 71.36 | 4 | 25 | 0 | 5 | 0.72001 |
2bxq | 2.6 | 2,005 | IMN | A | 2001 | kd | = | 700 | nM | -6.154902 | BindingDB | Kd=700nM,Ki=15135612484362nM | P02768 | SERUM ALBUMIN | COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1 | 356.785 | 2.59262 | 71.36 | 4 | 25 | 0 | 5 | 0.72001 |
2bxq | 2.6 | 2,005 | IMN | A | 2003 | kd | = | 700 | nM | -6.154902 | BindingDB | Kd=700nM,Ki=15135612484362nM | P02768 | SERUM ALBUMIN | COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1 | 356.785 | 2.59262 | 71.36 | 4 | 25 | 0 | 5 | 0.72001 |
2bxv | 2.15 | 2,006 | 3FT | A | 1401 | ic50 | = | 280 | nM | -6.552842 | MOAD | ic50=280.0nM | Q02127 | DIHYDROOROTATE DEHYDROGENASE | O=C([O-])C1=C(C(=O)Nc2ccc(-c3cccc(OC(F)(F)F)c3)cc2F)CCC1 | 408.327 | 3.5602 | 78.46 | 5 | 29 | 1 | 4 | 0.767819 |
2byh | 1.9 | 2,005 | 2D7 | A | 1226 | ic50 | = | 0.258 | uM | -6.58838 | MOAD | ic50=0.258uM | P07900 | HEAT SHOCK PROTEIN HSP90-ALPHA | CC(=O)c1ccc(NC(=O)c2cn[nH]c2-c2cc(Cl)c(O)cc2O)cc1 | 371.78 | 3.5962 | 115.31 | 4 | 26 | 4 | 5 | 0.522894 |
2byi | 1.6 | 2,005 | 2DD | A | 1226 | ic50 | = | 0.461 | uM | -6.336299 | MOAD | ic50=0.461uM | P07900 | HEAT SHOCK PROTEIN HSP90-ALPHA | NS(=O)(=O)c1ccc(CNC(=O)c2cn[nH]c2-c2cc(Cl)c(O)cc2O)cc1 | 422.85 | 1.7187 | 158.4 | 5 | 28 | 5 | 6 | 0.420659 |
2byq | 3.4 | 2,005 | EPJ | C | 300 | ki | = | 7.4 | nM | -8.130768 | BindingDB | Ki=7.4nM | Q8WSF8,Q8WSF8 | SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR | Clc1ccc([C@H]2C[C@@H]3CC[C@H]2[NH2+]3)cn1 | 209.7 | 1.3167 | 29.5 | 1 | 14 | 1 | 1 | 0.69504 |
2byq | 3.4 | 2,005 | EPJ | E | 300 | ki | = | 7.4 | nM | -8.130768 | BindingDB | Ki=7.4nM | Q8WSF8,Q8WSF8 | SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR | Clc1ccc([C@H]2C[C@@H]3CC[C@H]2[NH2+]3)cn1 | 209.7 | 1.3167 | 29.5 | 1 | 14 | 1 | 1 | 0.69504 |
2byq | 3.4 | 2,005 | EPJ | A | 300 | ki | = | 7.4 | nM | -8.130768 | BindingDB | Ki=7.4nM | Q8WSF8,Q8WSF8 | SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR | Clc1ccc([C@H]2C[C@@H]3CC[C@H]2[NH2+]3)cn1 | 209.7 | 1.3167 | 29.5 | 1 | 14 | 1 | 1 | 0.69504 |
2byq | 3.4 | 2,005 | EPJ | B | 300 | ki | = | 7.4 | nM | -8.130768 | BindingDB | Ki=7.4nM | Q8WSF8,Q8WSF8 | SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR | Clc1ccc([C@H]2C[C@@H]3CC[C@H]2[NH2+]3)cn1 | 209.7 | 1.3167 | 29.5 | 1 | 14 | 1 | 1 | 0.69504 |
2byq | 3.4 | 2,005 | EPJ | D | 300 | ki | = | 7.4 | nM | -8.130768 | BindingDB | Ki=7.4nM | Q8WSF8,Q8WSF8 | SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR | Clc1ccc([C@H]2C[C@@H]3CC[C@H]2[NH2+]3)cn1 | 209.7 | 1.3167 | 29.5 | 1 | 14 | 1 | 1 | 0.69504 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.