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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1egh | 2.0 | 2,000 | PGA | C | 221 | ki | = | 2 | uM | -5.69897 | MOAD | Ki=2.0uM | P0A731,P0A731,P0A731 | METHYLGLYOXAL SYNTHASE,METHYLGLYOXAL SYNTHASE,METHYLGLYOXAL SYNTHASE | O=C([O-])COP(=O)([O-])[O-] | 153.006 | -3.4184 | 112.55 | 3 | 9 | 0 | 6 | 0.389879 |
1eix | 2.5 | 2,000 | BMQ | D | 1304 | ki | = | 8.8 | pM | -11.055517 | MOAD | Ki=8.8pM | P08244,P08244 | OROTIDINE 5'-MONOPHOSPHATE DECARBOXYLASE,OROTIDINE 5'-MONOPHOSPHATE DECARBOXYLASE | O=C1CC(=O)N([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1 | 338.165 | -4.2531 | 188.59 | 4 | 22 | 3 | 10 | 0.334154 |
1eix | 2.5 | 2,000 | BMQ | A | 1301 | ki | = | 8.8 | pM | -11.055517 | MOAD | Ki=8.8pM | P08244,P08244 | OROTIDINE 5'-MONOPHOSPHATE DECARBOXYLASE,OROTIDINE 5'-MONOPHOSPHATE DECARBOXYLASE | O=C1CC(=O)N([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1 | 338.165 | -4.2531 | 188.59 | 4 | 22 | 3 | 10 | 0.334154 |
1eix | 2.5 | 2,000 | BMQ | B | 1302 | ki | = | 8.8 | pM | -11.055517 | MOAD | Ki=8.8pM | P08244,P08244 | OROTIDINE 5'-MONOPHOSPHATE DECARBOXYLASE,OROTIDINE 5'-MONOPHOSPHATE DECARBOXYLASE | O=C1CC(=O)N([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1 | 338.165 | -4.2531 | 188.59 | 4 | 22 | 3 | 10 | 0.334154 |
1eix | 2.5 | 2,000 | BMQ | C | 1303 | ki | = | 8.8 | pM | -11.055517 | MOAD | Ki=8.8pM | P08244,P08244 | OROTIDINE 5'-MONOPHOSPHATE DECARBOXYLASE,OROTIDINE 5'-MONOPHOSPHATE DECARBOXYLASE | O=C1CC(=O)N([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1 | 338.165 | -4.2531 | 188.59 | 4 | 22 | 3 | 10 | 0.334154 |
1ejn | 1.8 | 2,000 | AGB | A | 800 | ki | = | 2.4 | uM | -5.619789 | MOAD | Ki=2.4uM | P00749 | UROKINASE-TYPE PLASMINOGEN ACTIVATOR | NC(=[NH2+])Nc1ccc(CNC(=O)N[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1 | 342.467 | 0.9403 | 104.77 | 4 | 25 | 5 | 1 | 0.415324 |
1ek2 | 3.0 | 2,000 | CDU | A | 1100 | ic50 | = | 50 | nM | -7.30103 | BindingDB | IC50=50nM | P34914 | EPOXIDE HYDROLASE | CCCCCCCCCCNC(=O)NC1CCCCC1 | 282.472 | 4.759 | 41.13 | 10 | 20 | 2 | 1 | 0.557284 |
1ek2 | 3.0 | 2,000 | CDU | B | 1200 | ic50 | = | 50 | nM | -7.30103 | BindingDB | IC50=50nM | P34914 | EPOXIDE HYDROLASE | CCCCCCCCCCNC(=O)NC1CCCCC1 | 282.472 | 4.759 | 41.13 | 10 | 20 | 2 | 1 | 0.557284 |
1el3 | 1.7 | 2,000 | I84 | A | 320 | ic50 | = | 108 | nM | -6.966576 | BindingDB | IC50=108nM | P15121 | ALDOSE REDUCTASE | Cc1ccccc1CC(=O)Nc1cc(C)c(S(=O)(=O)NCC(=O)[O-])c(C)c1 | 389.453 | 0.82126 | 115.4 | 7 | 27 | 2 | 5 | 0.727437 |
1el5 | 1.8 | 2,000 | DMG | A | 801 | kd | = | 17.4 | mM | -1.759451 | MOAD | Kd=17.4mM | P40859 | SARCOSINE OXIDASE | C[NH+](C)CC(=O)[O-] | 103.121 | -3.1192 | 44.57 | 2 | 7 | 1 | 2 | 0.40167 |
1el5 | 1.8 | 2,000 | DMG | B | 811 | kd | = | 17.4 | mM | -1.759451 | MOAD | Kd=17.4mM | P40859 | SARCOSINE OXIDASE | C[NH+](C)CC(=O)[O-] | 103.121 | -3.1192 | 44.57 | 2 | 7 | 1 | 2 | 0.40167 |
1el9 | 2.0 | 2,000 | MTG | B | 811 | kd | = | 2.6 | mM | -2.585027 | MOAD | Kd=2.6mM | P40859 | SARCOSINE OXIDE | CSCC(=O)[O-] | 105.138 | -0.9007 | 40.13 | 2 | 6 | 0 | 3 | 0.456609 |
1el9 | 2.0 | 2,000 | MTG | A | 801 | kd | = | 2.6 | mM | -2.585027 | MOAD | Kd=2.6mM | P40859 | SARCOSINE OXIDE | CSCC(=O)[O-] | 105.138 | -0.9007 | 40.13 | 2 | 6 | 0 | 3 | 0.456609 |
1ela | 2.0 | 1,994 | 0Z1 | A | 256 | ki | = | 0.44 | uM | -6.356547 | MOAD | Ki=0.44uM | P00772 | ELASTASE | CC(C)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)cc1 | 457.517 | 2.1988 | 106.15 | 9 | 32 | 3 | 3 | 0.495139 |
1elb | 2.1 | 1,994 | 0Z4 | A | 256 | ki | = | 70 | nM | -7.154902 | MOAD | Ki=70.0nM | P00772 | ELASTASE | CC(C)C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)C(=O)Nc1ccc(C(C)C)cc1 | 473.56 | 2.7387 | 114.94 | 12 | 33 | 4 | 3 | 0.350014 |
1eld | 2.0 | 1,995 | 0Z0 | E | 256 | ki | = | 0.2 | uM | -6.69897 | MOAD | Ki=0.2uM | P00772 | ELASTASE | C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F)C(=O)Nc1ccc(C(F)(F)F)cc1 | 475.389 | 3.4384 | 87.3 | 7 | 33 | 3 | 3 | 0.536632 |
1ele | 2.0 | 1,995 | 0QN | E | 256 | ki | = | 0.14 | uM | -6.853872 | MOAD | Ki=0.14uM | P00772 | ELASTASE | CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](C)C(=O)Nc1ccc(C(F)(F)F)cc1 | 427.345 | 2.8517 | 87.3 | 6 | 29 | 3 | 3 | 0.610569 |
1eli | 2.0 | 2,000 | PYC | A | 801 | kd | = | 1.37 | mM | -2.863279 | MOAD | Kd=1.37mM | P40859 | SARCOSINE OXIDASE | O=C([O-])c1ccc[nH]1 | 110.092 | -0.6218 | 55.92 | 1 | 8 | 1 | 2 | 0.523311 |
1eli | 2.0 | 2,000 | PYC | B | 815 | kd | = | 1.37 | mM | -2.863279 | MOAD | Kd=1.37mM | P40859,P40859 | SARCOSINE OXIDASE,SARCOSINE OXIDASE | O=C([O-])c1ccc[nH]1 | 110.092 | -0.6218 | 55.92 | 1 | 8 | 1 | 2 | 0.523311 |
1eli | 2.0 | 2,000 | PYC | B | 811 | kd | = | 1.37 | mM | -2.863279 | MOAD | Kd=1.37mM | P40859 | SARCOSINE OXIDASE | O=C([O-])c1ccc[nH]1 | 110.092 | -0.6218 | 55.92 | 1 | 8 | 1 | 2 | 0.523311 |
1elr | 1.9 | 2,000 | ACE-ASP | B | 0-5 | kd | = | 11 | uM | -4.958607 | MOAD | Kd=11.0uM | P31948 | TPR2A-DOMAIN OF HOP | CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C | 659.671 | -7.2105 | 306.02 | 22 | 45 | 5 | 14 | 0.07213 |
1els | 2.4 | 1,994 | PAH | A | 439 | ki | = | 15 | pM | -10.823909 | MOAD | Ki=15.0pM | P00924 | ENOLASE | O=C(CP(=O)([O-])[O-])NO | 153.03 | -2.5945 | 112.52 | 2 | 9 | 2 | 5 | 0.256425 |
1elw | 1.6 | 2,000 | GLY-ASP | D | 5-12 | kd | = | 16 | uM | -4.79588 | MOAD | Kd=16.0uM | P31948,P31948 | TPR1-DOMAIN OF HOP,TPR1-DOMAIN OF HOP | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C[NH3+])[C@@H](C)O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C | 855.876 | -9.8389 | 403.3 | 26 | 60 | 8 | 16 | 0.040039 |
1elw | 1.6 | 2,000 | GLY-ASP | C | 5-12 | kd | = | 16 | uM | -4.79588 | MOAD | Kd=16.0uM | P31948 | TPR1-DOMAIN OF HOP | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C[NH3+])[C@@H](C)O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C | 855.876 | -9.8389 | 403.3 | 26 | 60 | 8 | 16 | 0.040039 |
1em6 | 2.2 | 2,000 | CP4 | A | 862 | ic50 | = | 6 | nM | -8.221849 | MOAD | ic50=6.0nM | P06737,P06737 | LIVER GLYCOGEN PHOSPHORYLASE,LIVER GLYCOGEN PHOSPHORYLASE | O=C(NCCOCCOCCNC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cc2cc(Cl)ccc2[nH]1 | 503.386 | 4.149 | 108.24 | 11 | 34 | 4 | 4 | 0.230788 |
1ent | 1.9 | 1,994 | 0EM | E | 822 | ki | = | 110 | nM | -6.958607 | MOAD | Ki=110.0nM | P11838 | ENDOTHIAPEPSIN | CC[C@H](C)CNC(=O)C[P@@](=O)([O-])[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C | 661.761 | 2.8621 | 194.44 | 17 | 46 | 5 | 8 | 0.159699 |
1enu | 1.95 | 2,000 | APZ | A | 400 | ki | = | 8.3 | uM | -5.080922 | MOAD | Ki=8.3uM | P28720 | TRNA-GUANINE TRANSGLYCOSYLASE | Nc1ccc2c(=O)[nH][nH]c(=O)c2c1 | 177.163 | -0.2014 | 91.74 | 0 | 13 | 3 | 3 | 0.486341 |
1eoc | 2.25 | 2,000 | 4NC | B | 999 | ki | = | 0.9 | uM | -6.045757 | MOAD | Ki=0.9uM | P20371,P20372 | PROTOCATECHUATE 3,4-DIOXYGENASE ALPHA CHAIN,PROTOCATECHUATE 3,4-DIOXYGENASE BETA CHAIN | O=[N+]([O-])c1ccc(O)c(O)c1 | 155.109 | 1.006 | 83.6 | 1 | 11 | 2 | 4 | 0.359746 |
1eou | 2.1 | 2,002 | SMS | A | 301 | ic50 | = | 36 | nM | -7.443697 | MOAD | ic50=36.0nM | P00918 | CARBONIC ANHYDRASE II (CA II) | CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1 | 361.35 | -1.8867 | 149.68 | 3 | 22 | 1 | 10 | 0.604287 |
1ep4 | 2.5 | 2,000 | S11 | A | 999 | ic50 | = | 47 | nM | -7.327902 | BindingDB | IC50=47nM | P04585,P04585 | HIV-1 REVERSE TRANSCRIPTASE,HIV-1 REVERSE TRANSCRIPTASE | CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1 | 451.379 | 5.5031 | 83.03 | 7 | 29 | 1 | 6 | 0.512768 |
1epo | 2.0 | 1,994 | 2Z3 | E | 327 | ki | = | 11 | nM | -7.958607 | MOAD | Ki=11.0nM | P11838 | ENDOTHIAPEPSIN | CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)(O)C(F)(F)C(=O)NC | 653.768 | 1.8319 | 169.33 | 15 | 46 | 6 | 7 | 0.157029 |
1epp | 1.9 | 1,994 | 1Z1 | E | 333 | ki | = | 69 | nM | -7.161151 | MOAD | Ki=69.0nM | P11838 | ENDOTHIAPEPSIN | CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=S)NC)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N(C)C | 699.985 | 1.1869 | 181 | 22 | 47 | 7 | 7 | 0.069133 |
1eqg | 2.61 | 2,001 | IBP | A | 701 | ki | = | 9,000 | nM | -5.045757 | BindingDB | IC50=2900nM,Ki=9000nM | P05979 | PROSTAGLANDIN H2 SYNTHASE-1 | CC(C)Cc1ccc([C@H](C)C(=O)[O-])cc1 | 205.277 | 1.7385 | 40.13 | 4 | 15 | 0 | 2 | 0.750779 |
1eqg | 2.61 | 2,001 | IBP | B | 1701 | ki | = | 9,000 | nM | -5.045757 | BindingDB | IC50=2900nM,Ki=9000nM | P05979 | PROSTAGLANDIN H2 SYNTHASE-1 | CC(C)Cc1ccc([C@H](C)C(=O)[O-])cc1 | 205.277 | 1.7385 | 40.13 | 4 | 15 | 0 | 2 | 0.750779 |
1eqh | 2.7 | 2,001 | FLP | A | 701 | ki | = | 1,000 | nM | -6 | BindingDB | IC50=150nM,Ki=1000nM | P05979 | PROSTAGLANDIN H2 SYNTHASE-1 | C[C@H](C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1 | 243.257 | 2.3461 | 40.13 | 3 | 18 | 0 | 2 | 0.829741 |
1eqh | 2.7 | 2,001 | FLP | B | 1701 | ki | = | 1,000 | nM | -6 | BindingDB | IC50=150nM,Ki=1000nM | P05979 | PROSTAGLANDIN H2 SYNTHASE-1 | C[C@H](C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1 | 243.257 | 2.3461 | 40.13 | 3 | 18 | 0 | 2 | 0.829741 |
1erb | 1.9 | 1,994 | ETR | A | 184 | kd | = | 8 | nM | -8.09691 | MOAD | Kd=8.0nM | P18902 | RETINOL BINDING PROTEIN | CCNC(=O)/C=C(\C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C | 327.512 | 5.6541 | 29.1 | 6 | 24 | 1 | 1 | 0.495181 |
1ere | 3.1 | 1,998 | EST | E | 600 | kd | = | 0.2 | nM | -9.69897 | BindingDB | IC50=1.3nM,Kd=0.2nM,EC50=0.75nM,Ki=0.21nM | P03372 | ESTROGEN RECEPTOR | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 272.388 | 3.6092 | 40.46 | 0 | 20 | 2 | 2 | 0.75717 |
1ere | 3.1 | 1,998 | EST | D | 600 | kd | = | 0.2 | nM | -9.69897 | BindingDB | IC50=1.3nM,Kd=0.2nM,EC50=0.75nM,Ki=0.21nM | P03372 | ESTROGEN RECEPTOR | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 272.388 | 3.6092 | 40.46 | 0 | 20 | 2 | 2 | 0.75717 |
1ere | 3.1 | 1,998 | EST | C | 600 | kd | = | 0.2 | nM | -9.69897 | BindingDB | IC50=1.3nM,Kd=0.2nM,EC50=0.75nM,Ki=0.21nM | P03372 | ESTROGEN RECEPTOR | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 272.388 | 3.6092 | 40.46 | 0 | 20 | 2 | 2 | 0.75717 |
1ere | 3.1 | 1,998 | EST | F | 600 | kd | = | 0.2 | nM | -9.69897 | BindingDB | IC50=1.3nM,Kd=0.2nM,EC50=0.75nM,Ki=0.21nM | P03372 | ESTROGEN RECEPTOR | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 272.388 | 3.6092 | 40.46 | 0 | 20 | 2 | 2 | 0.75717 |
1ere | 3.1 | 1,998 | EST | A | 600 | kd | = | 0.2 | nM | -9.69897 | BindingDB | IC50=1.3nM,Kd=0.2nM,EC50=0.75nM,Ki=0.21nM | P03372 | ESTROGEN RECEPTOR | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 272.388 | 3.6092 | 40.46 | 0 | 20 | 2 | 2 | 0.75717 |
1ere | 3.1 | 1,998 | EST | B | 600 | kd | = | 0.2 | nM | -9.69897 | BindingDB | IC50=1.3nM,Kd=0.2nM,EC50=0.75nM,Ki=0.21nM | P03372 | ESTROGEN RECEPTOR | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 272.388 | 3.6092 | 40.46 | 0 | 20 | 2 | 2 | 0.75717 |
1err | 2.6 | 1,998 | RAL | A | 600 | ki | = | 0.37 | nM | -9.431798 | BindingDB | IC50=1.8nM,EC50=2.4nM,Ki=0.37nM | P03372 | ESTROGEN RECEPTOR | O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 | 474.602 | 4.6581 | 71.2 | 7 | 34 | 3 | 5 | 0.340925 |
1err | 2.6 | 1,998 | RAL | B | 600 | ki | = | 0.37 | nM | -9.431798 | BindingDB | IC50=1.8nM,EC50=2.4nM,Ki=0.37nM | P03372 | ESTROGEN RECEPTOR | O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 | 474.602 | 4.6581 | 71.2 | 7 | 34 | 3 | 5 | 0.340925 |
1ets | 2.3 | 1,994 | MID | H | 1 | ki | = | 6 | nM | -8.221849 | MOAD | Ki=6.0nM | P00735,P00735 | EPSILON-THROMBIN,EPSILON-THROMBIN | NC(=[NH2+])c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1 | 522.651 | 0.3225 | 147.19 | 9 | 37 | 4 | 4 | 0.23611 |
1ett | 2.5 | 1,994 | 4QQ | H | 301 | ki | = | 1.3 | uM | -5.886057 | MOAD | Ki=1.3uM | P00735,P00735 | EPSILON-THROMBIN,EPSILON-THROMBIN | Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(C(N)=[NH2+])cc2)C(=O)N2CCCCC2)cc1 | 429.566 | 0.36152 | 118.09 | 7 | 30 | 3 | 3 | 0.435004 |
1eve | 2.5 | 1,999 | E20 | A | 2001 | ic50 | = | 5.7 | nM | -8.244125 | MOAD | ic50=5.7nM | P04058 | ACETYLCHOLINESTERASE | COc1cc2c(cc1OC)C(=O)[C@H](C[C@H]1CC[N@H+](Cc3ccccc3)CC1)C2 | 380.508 | 2.944 | 39.97 | 6 | 28 | 1 | 3 | 0.83765 |
1ew8 | 2.2 | 2,002 | PAE | A | 556 | ki | = | 5.5 | mM | -2.259637 | MOAD | Ki=5.5mM | P00634,P00634 | ALKALINE PHOSPHATASE,ALKALINE PHOSPHATASE | O=C([O-])CP(=O)([O-])[O-] | 137.007 | -3.35 | 103.32 | 2 | 8 | 0 | 5 | 0.369618 |
1ew8 | 2.2 | 2,002 | PAE | B | 556 | ki | = | 5.5 | mM | -2.259637 | MOAD | Ki=5.5mM | P00634 | ALKALINE PHOSPHATASE | O=C([O-])CP(=O)([O-])[O-] | 137.007 | -3.35 | 103.32 | 2 | 8 | 0 | 5 | 0.369618 |
1ew9 | 2.0 | 2,002 | MMQ | B | 559 | ki | = | 0.6 | mM | -3.221849 | MOAD | Ki=0.6mM | P00634,P00634 | ALKALINE PHOSPHATASE,ALKALINE PHOSPHATASE | O=P([O-])([O-])CS | 126.073 | -1.2126 | 63.19 | 1 | 6 | 1 | 4 | 0.3538 |
1ew9 | 2.0 | 2,002 | MMQ | A | 559 | ki | = | 0.6 | mM | -3.221849 | MOAD | Ki=0.6mM | P00634,P00634 | ALKALINE PHOSPHATASE,ALKALINE PHOSPHATASE | O=P([O-])([O-])CS | 126.073 | -1.2126 | 63.19 | 1 | 6 | 1 | 4 | 0.3538 |
1ex8 | 1.85 | 2,001 | A4P | A | 171 | kd | = | 0.47 | uM | -6.327902 | MOAD | Kd=0.47uM | P26281 | 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE | Nc1nc2c(c(=O)[nH]1)N=C(CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)CN2 | 760.296 | -4.152 | 422.14 | 13 | 48 | 6 | 26 | 0.090024 |
1exv | 2.4 | 2,000 | 700 | A | 862 | ic50 | = | 45 | nM | -7.346787 | MOAD | ic50=45.0nM | P06737,P06737 | LIVER GLYCOGEN PHOSPHORYLASE,LIVER GLYCOGEN PHOSPHORYLASE | O=C(N[C@@H](Cc1ccccc1)C(=O)N1CC(C(=O)[O-])C1)c1cc2cc(Cl)ccc2[nH]1 | 424.864 | 1.3707 | 105.33 | 6 | 30 | 2 | 4 | 0.623 |
1exv | 2.4 | 2,000 | 700 | B | 1862 | ic50 | = | 45 | nM | -7.346787 | MOAD | ic50=45.0nM | P06737,P06737 | LIVER GLYCOGEN PHOSPHORYLASE,LIVER GLYCOGEN PHOSPHORYLASE | O=C(N[C@@H](Cc1ccccc1)C(=O)N1CC(C(=O)[O-])C1)c1cc2cc(Cl)ccc2[nH]1 | 424.864 | 1.3707 | 105.33 | 6 | 30 | 2 | 4 | 0.623 |
1eyj | 2.28 | 2,000 | AMP | A | 341 | ic50 | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1300nM | P00636 | FRUCTOSE-1,6-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 |
1eyj | 2.28 | 2,000 | AMP | B | 342 | ic50 | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1300nM | P00636 | FRUCTOSE-1,6-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 |
1eyk | 2.23 | 2,000 | AMP | A | 341 | ic50 | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1300nM | P00636 | FRUCTOSE-1,6-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 |
1eyk | 2.23 | 2,000 | AMP | B | 342 | ic50 | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1300nM | P00636 | FRUCTOSE-1,6-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 |
1ezq | 2.2 | 2,000 | RPR | A | 265 | ki | = | 0.9 | nM | -9.045757 | MOAD | Ki=0.9nM | P00742,P00742 | COAGULATION FACTOR XA,COAGULATION FACTOR XA | COC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)[C@@H](C)NC(=O)c1ccc(-c2cccc(C[NH3+])c2)cc1 | 460.578 | 0.7101 | 134.65 | 9 | 34 | 4 | 3 | 0.21247 |
1f06 | 2.1 | 2,001 | 2NP | B | 950 | ki | = | 5 | uM | -5.30103 | MOAD | Ki=5.0uM | P04964,P04964 | MESO-DIAMINOPIMELATE D-DEHYDROGENASE,MESO-DIAMINOPIMELATE D-DEHYDROGENASE | C=C(CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] | 186.187 | -3.1768 | 107.9 | 6 | 13 | 1 | 4 | 0.441025 |
1f0q | 2.63 | 2,001 | EMO | A | 400 | ki | = | 1,850 | nM | -5.732828 | BindingDB | Ki=1850nM | P28523 | PROTEIN KINASE CK2, ALPHA SUBUNIT | Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O | 270.24 | 1.88722 | 94.83 | 0 | 20 | 3 | 5 | 0.579495 |
1f0r | 2.1 | 2,000 | 815 | A | 401 | ki | = | 22 | nM | -7.657577 | MOAD | Ki=22.0nM | P00742,P00742 | COAGULATION FACTOR XA,COAGULATION FACTOR XA | Nc1nccc2ccc(CN3CC[C@H](NS(=O)(=O)c4cc5ncccc5s4)C3=O)cc12 | 453.549 | 2.5061 | 118.28 | 5 | 31 | 2 | 7 | 0.479337 |
1f0s | 2.1 | 2,000 | PR2 | A | 401 | ki | = | 18 | nM | -7.744727 | MOAD | Ki=18.0nM | P00742,P00742 | COAGULATION FACTOR XA,COAGULATION FACTOR XA | O=C1[C@@H](NS(=O)(=O)c2cc3ncccc3s2)CCN1Cc1cc2ccncc2[nH]1 | 427.511 | 2.252 | 108.05 | 5 | 29 | 2 | 6 | 0.50789 |
1f0t | 1.8 | 2,000 | PR1 | A | 304 | ki | = | 1,000 | nM | -6 | MOAD | Ki=1000.0nM | P00760 | TRYPSIN | NC(=[NH2+])c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1 | 446.534 | -0.4543 | 151.21 | 6 | 30 | 4 | 6 | 0.297244 |
1f0u | 1.9 | 2,000 | RPR | A | 501 | ki | = | 69 | nM | -7.161151 | MOAD | Ki=69.0nM | P00760 | TRYPSIN | COC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)[C@@H](C)NC(=O)c1ccc(-c2cccc(C[NH3+])c2)cc1 | 460.578 | 0.7101 | 134.65 | 9 | 34 | 4 | 3 | 0.21247 |
1f28 | 1.9 | 2,001 | F89 | A | 401 | ki | = | 16 | nM | -7.79588 | MOAD | Ki=16.0nM | P13100,P13100 | THYMIDYLATE SYNTHASE,THYMIDYLATE SYNTHASE | Cc1nc2ccc3ccc(CNc4ccc5c(c4)CN([C@@H](CCC(=O)[O-])C(=O)[O-])C5=O)cc3c2c(=O)[nH]1 | 498.495 | 0.60122 | 158.35 | 8 | 37 | 2 | 8 | 0.334323 |
1f28 | 1.9 | 2,001 | F89 | B | 402 | ki | = | 16 | nM | -7.79588 | MOAD | Ki=16.0nM | P13100,P13100 | THYMIDYLATE SYNTHASE,THYMIDYLATE SYNTHASE | Cc1nc2ccc3ccc(CNc4ccc5c(c4)CN([C@@H](CCC(=O)[O-])C(=O)[O-])C5=O)cc3c2c(=O)[nH]1 | 498.495 | 0.60122 | 158.35 | 8 | 37 | 2 | 8 | 0.334323 |
1f28 | 1.9 | 2,001 | F89 | C | 403 | ki | = | 16 | nM | -7.79588 | MOAD | Ki=16.0nM | P13100,P13100 | THYMIDYLATE SYNTHASE,THYMIDYLATE SYNTHASE | Cc1nc2ccc3ccc(CNc4ccc5c(c4)CN([C@@H](CCC(=O)[O-])C(=O)[O-])C5=O)cc3c2c(=O)[nH]1 | 498.495 | 0.60122 | 158.35 | 8 | 37 | 2 | 8 | 0.334323 |
1f28 | 1.9 | 2,001 | F89 | D | 404 | ki | = | 16 | nM | -7.79588 | MOAD | Ki=16.0nM | P13100,P13100 | THYMIDYLATE SYNTHASE,THYMIDYLATE SYNTHASE | Cc1nc2ccc3ccc(CNc4ccc5c(c4)CN([C@@H](CCC(=O)[O-])C(=O)[O-])C5=O)cc3c2c(=O)[nH]1 | 498.495 | 0.60122 | 158.35 | 8 | 37 | 2 | 8 | 0.334323 |
1f2o | 1.7 | 2,001 | LEU | A | 903 | ki | = | 12.4 | mM | -1.906578 | MOAD | Ki=12.4mM | P80561 | AMINOPEPTIDASE | CC(C)C[C@H]([NH3+])C(=O)[O-] | 131.175 | -1.6071 | 67.77 | 3 | 9 | 1 | 2 | 0.50056 |
1f2p | 1.8 | 2,001 | PHE | A | 903 | ki | = | 12.7 | mM | -1.896196 | MOAD | Ki=12.7mM | P80561 | AMINOPEPTIDASE | [NH3+][C@@H](Cc1ccccc1)C(=O)[O-] | 165.192 | -1.4105 | 67.77 | 3 | 12 | 1 | 2 | 0.597536 |
1f3e | 1.85 | 2,000 | DPZ | A | 400 | ki | = | 0.2 | uM | -6.69897 | MOAD | Ki=0.2uM | P28720 | QUEUINE TRNA-RIBOSYLTRANSFERASE | Nc1cc(N)c2c(=O)[nH][nH]c(=O)c2c1 | 192.178 | -0.6192 | 117.76 | 0 | 14 | 4 | 4 | 0.41582 |
1f3f | 1.85 | 2,000 | D4T | A | 160 | kd | = | 21.3 | uM | -4.67162 | MOAD | Kd=21.3uM | P22887,P22887 | PROTEIN (NUCLEOSIDE DIPHOSPHATE KINASE),PROTEIN (NUCLEOSIDE DIPHOSPHATE KINASE) | Cc1cn([C@H]2C=C[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O | 460.121 | -2.88608 | 235.23 | 8 | 28 | 1 | 14 | 0.303299 |
1f3f | 1.85 | 2,000 | D4T | B | 161 | kd | = | 21.3 | uM | -4.67162 | MOAD | Kd=21.3uM | P22887,P22887 | PROTEIN (NUCLEOSIDE DIPHOSPHATE KINASE),PROTEIN (NUCLEOSIDE DIPHOSPHATE KINASE) | Cc1cn([C@H]2C=C[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O | 460.121 | -2.88608 | 235.23 | 8 | 28 | 1 | 14 | 0.303299 |
1f3f | 1.85 | 2,000 | D4T | C | 164 | kd | = | 21.3 | uM | -4.67162 | MOAD | Kd=21.3uM | P22887,P22887 | PROTEIN (NUCLEOSIDE DIPHOSPHATE KINASE),PROTEIN (NUCLEOSIDE DIPHOSPHATE KINASE) | Cc1cn([C@H]2C=C[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O | 460.121 | -2.88608 | 235.23 | 8 | 28 | 1 | 14 | 0.303299 |
1f40 | NMR | 2,000 | GPI | A | 108 | ki | = | 7.5 | nM | -8.124939 | BindingDB | Ki=7.5nM,IC50=1240nM | P62942 | FK506 BINDING PROTEIN (FKBP12) | CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1 | 360.454 | 2.5537 | 76.57 | 8 | 26 | 0 | 5 | 0.404467 |
1f4e | 1.9 | 2,000 | TPR | A | 302 | ki | = | 1.1 | mM | -2.958607 | MOAD | Ki=1.1mM | P0A884 | THYMIDYLATE SYNTHASE | Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)[O-])cc1 | 268.314 | -0.10198 | 77.51 | 3 | 18 | 0 | 4 | 0.766556 |
1f4e | 1.9 | 2,000 | TPR | A | 301 | ki | = | 1.1 | mM | -2.958607 | MOAD | Ki=1.1mM | P0A884 | THYMIDYLATE SYNTHASE | Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)[O-])cc1 | 268.314 | -0.10198 | 77.51 | 3 | 18 | 0 | 4 | 0.766556 |
1f4f | 2.0 | 2,000 | TP3 | A | 701 | ki | = | 24 | uM | -4.619789 | MOAD | Ki=24.0uM | P0A884,P0A884 | THYMIDYLATE SYNTHASE,THYMIDYLATE SYNTHASE | O=C([O-])CC[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)[O-])cc1)C(=O)[O-] | 425.395 | -4.032 | 186.87 | 9 | 29 | 1 | 9 | 0.410768 |
1f4f | 2.0 | 2,000 | TP3 | B | 702 | ki | = | 24 | uM | -4.619789 | MOAD | Ki=24.0uM | P0A884,P0A884 | THYMIDYLATE SYNTHASE,THYMIDYLATE SYNTHASE | O=C([O-])CC[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)[O-])cc1)C(=O)[O-] | 425.395 | -4.032 | 186.87 | 9 | 29 | 1 | 9 | 0.410768 |
1f4g | 1.75 | 2,000 | TP4 | A | 601 | ki | = | 330 | nM | -6.481486 | MOAD | Ki=330.0nM | P0A884,P0A884 | THYMIDYLATE SYNTHASE,THYMIDYLATE SYNTHASE | O=C([O-])CCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 496.474 | -4.5257 | 215.97 | 12 | 34 | 2 | 10 | 0.282399 |
1f4g | 1.75 | 2,000 | TP4 | B | 602 | ki | = | 330 | nM | -6.481486 | MOAD | Ki=330.0nM | P0A884,P0A884 | THYMIDYLATE SYNTHASE,THYMIDYLATE SYNTHASE | O=C([O-])CCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 496.474 | -4.5257 | 215.97 | 12 | 34 | 2 | 10 | 0.282399 |
1f4x | 2.3 | 2,000 | MGS | H | 301 | kd | = | 2.6 | uM | -5.585027 | MOAD | Kd=2.6uM | null | null | CO[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]1OC | 293.316 | -2.0184 | 117.48 | 6 | 20 | 4 | 7 | 0.44642 |
1f57 | 1.75 | 2,000 | DCY | A | 308 | ki | = | 2.3 | uM | -5.638272 | MOAD | Ki=2.3uM | P00730 | CARBOXYPEPTIDASE A | [NH3+][C@H](CS)C(=O)[O-] | 121.161 | -2.7234 | 67.77 | 2 | 7 | 2 | 3 | 0.389598 |
1f5f | 1.7 | 2,000 | DHT | A | 253 | kd | = | 0.182 | nM | -9.739929 | BindingDB | IC50=3.8nM,Kd=0.182000nM | P04278 | SEX HORMONE-BINDING GLOBULIN | C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | 290.447 | 3.9591 | 37.3 | 0 | 21 | 1 | 2 | 0.732973 |
1f5l | 2.1 | 2,001 | AMR | A | 301 | ki | = | 5.3 | uM | -5.275724 | MOAD | Ki=5.3uM | P00749 | UROKINASE-TYPE PLASMINOGEN ACTIVATOR | NC(=[NH2+])NC(=O)c1nc(Cl)c(N)nc1N | 230.639 | -2.902 | 158.53 | 1 | 15 | 5 | 5 | 0.25702 |
1f73 | 1.95 | 2,000 | HMN | A | 700 | ki | = | 4.1 | mM | -2.387216 | MOAD | Ki=4.1mM | P44539,P44539,P44539 | N-ACETYL NEURAMINATE LYASE,N-ACETYL NEURAMINATE LYASE,N-ACETYL NEURAMINATE LYASE | CC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)C[C@@H](O)C(=O)[O-] | 310.279 | -5.5721 | 190.61 | 9 | 21 | 7 | 9 | 0.217421 |
1f73 | 1.95 | 2,000 | HMN | B | 701 | ki | = | 4.1 | mM | -2.387216 | MOAD | Ki=4.1mM | P44539,P44539,P44539 | N-ACETYL NEURAMINATE LYASE,N-ACETYL NEURAMINATE LYASE,N-ACETYL NEURAMINATE LYASE | CC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)C[C@@H](O)C(=O)[O-] | 310.279 | -5.5721 | 190.61 | 9 | 21 | 7 | 9 | 0.217421 |
1f73 | 1.95 | 2,000 | HMN | C | 702 | ki | = | 4.1 | mM | -2.387216 | MOAD | Ki=4.1mM | P44539,P44539,P44539 | N-ACETYL NEURAMINATE LYASE,N-ACETYL NEURAMINATE LYASE,N-ACETYL NEURAMINATE LYASE | CC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)C[C@@H](O)C(=O)[O-] | 310.279 | -5.5721 | 190.61 | 9 | 21 | 7 | 9 | 0.217421 |
1f73 | 1.95 | 2,000 | HMN | D | 703 | ki | = | 4.1 | mM | -2.387216 | MOAD | Ki=4.1mM | P44539,P44539,P44539 | N-ACETYL NEURAMINATE LYASE,N-ACETYL NEURAMINATE LYASE,N-ACETYL NEURAMINATE LYASE | CC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)C[C@@H](O)C(=O)[O-] | 310.279 | -5.5721 | 190.61 | 9 | 21 | 7 | 9 | 0.217421 |
1f74 | 1.6 | 2,000 | NAY | A | 950 | ki | = | 0.9 | mM | -3.045757 | MOAD | Ki=0.9mM | P44539,P44539 | N-ACETYL-NEURAMINATE LYASE,N-ACETYL-NEURAMINATE LYASE | CC(=O)N[C@H](CCC(=O)C(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)CO | 292.264 | -4.3347 | 167.22 | 9 | 20 | 5 | 8 | 0.265711 |
1f74 | 1.6 | 2,000 | NAY | C | 951 | ki | = | 0.9 | mM | -3.045757 | MOAD | Ki=0.9mM | P44539,P44539 | N-ACETYL-NEURAMINATE LYASE,N-ACETYL-NEURAMINATE LYASE | CC(=O)N[C@H](CCC(=O)C(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)CO | 292.264 | -4.3347 | 167.22 | 9 | 20 | 5 | 8 | 0.265711 |
1f7k | 2.2 | 2,000 | UMP | A | 704 | ki | = | 15 | uM | -4.823909 | MOAD | Ki=15.0uM | P16088 | POL POLYPROTEIN | 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 |
1f7k | 2.2 | 2,000 | UMP | B | 703 | ki | = | 15 | uM | -4.823909 | MOAD | Ki=15.0uM | P16088 | POL POLYPROTEIN | 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 |
1f8a | 1.84 | 2,000 | TYR-SER | C | 170-176 | kd | = | 10 | uM | -5 | MOAD | Kd=10.0uM | Q13526 | PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1 | C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)([O-])[O-])NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](COP(=O)([O-])[O-])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)[O-] | 893.69 | -9.72 | 430.32 | 21 | 60 | 8 | 19 | 0.05312 |
1f8b | 1.8 | 2,001 | DAN | A | 0 | ki | = | 4 | uM | -5.39794 | MOAD | Ki=4.0uM | P03472 | NEURAMINIDASE | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1O | 290.248 | -4.4013 | 159.38 | 5 | 20 | 5 | 8 | 0.3391 |
1f8c | 1.7 | 2,001 | 4AM | A | 4 | ki | = | 0.04 | uM | -7.39794 | MOAD | Ki=0.04uM | P03472 | NEURAMINIDASE | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1[NH3+] | 290.272 | -5.1517 | 166.79 | 5 | 20 | 5 | 7 | 0.337158 |
1f8d | 1.4 | 2,001 | 9AM | A | 0 | ki | = | 400 | uM | -3.39794 | MOAD | Ki=400.0uM | P03472 | NEURAMINIDASE | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)C[NH3+])OC(C(=O)[O-])=C[C@@H]1O | 290.272 | -5.1517 | 166.79 | 5 | 20 | 5 | 7 | 0.337158 |
1f8e | 1.4 | 2,001 | 49A | A | 0 | ki | = | 15 | uM | -4.823909 | MOAD | Ki=15.0uM | P03472 | NEURAMINIDASE | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)C[NH3+])OC(C(=O)[O-])=C[C@@H]1[NH3+] | 290.296 | -5.9021 | 174.2 | 5 | 20 | 5 | 6 | 0.336682 |
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