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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1ftj | 1.9 | 2,000 | GLU | B | 276 | ic50 | = | 821 | nM | -6.085657 | MOAD | ic50=821.0nM | P19491 | GLUTAMATE RECEPTOR SUBUNIT 2 | [NH3+][C@@H](CCC(=O)[O-])C(=O)[O-] | 146.122 | -4.1231 | 107.9 | 4 | 10 | 1 | 4 | 0.434173 |
1ftj | 1.9 | 2,000 | GLU | C | 275 | ic50 | = | 821 | nM | -6.085657 | MOAD | ic50=821.0nM | P19491 | GLUTAMATE RECEPTOR SUBUNIT 2 | [NH3+][C@@H](CCC(=O)[O-])C(=O)[O-] | 146.122 | -4.1231 | 107.9 | 4 | 10 | 1 | 4 | 0.434173 |
1ftk | 1.6 | 2,000 | KAI | A | 999 | ic50 | = | 14.5 | uM | -4.838632 | MOAD | ic50=14.5uM | P19491 | GLUTAMATE RECEPTOR SUBUNIT 2 | C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] | 212.225 | -3.3696 | 96.87 | 4 | 15 | 1 | 4 | 0.49181 |
1ftl | 1.8 | 2,000 | DNQ | A | 365 | ic50 | = | 998 | nM | -6.000869 | MOAD | ic50=998.0nM | P19491 | GLUTAMATE RECEPTOR SUBUNIT 2 | O=C1N=c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2=NC1=O | 250.126 | -1.191 | 145.14 | 2 | 18 | 0 | 6 | 0.366024 |
1ftl | 1.8 | 2,000 | DNQ | B | 364 | ic50 | = | 998 | nM | -6.000869 | MOAD | ic50=998.0nM | P19491 | GLUTAMATE RECEPTOR SUBUNIT 2 | O=C1N=c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2=NC1=O | 250.126 | -1.191 | 145.14 | 2 | 18 | 0 | 6 | 0.366024 |
1ftm | 1.7 | 2,000 | AMQ | A | 428 | kd | = | 24.8 | nM | -7.605548 | MOAD | Kd=24.8nM | P19491 | GLUTAMATE RECEPTOR SUBUNIT 2 | Cc1onc(O)c1C[C@H]([NH3+])C(=O)[O-] | 186.167 | -2.40848 | 114.03 | 3 | 13 | 2 | 5 | 0.54537 |
1ftm | 1.7 | 2,000 | AMQ | C | 427 | kd | = | 24.8 | nM | -7.605548 | MOAD | Kd=24.8nM | P19491 | GLUTAMATE RECEPTOR SUBUNIT 2 | Cc1onc(O)c1C[C@H]([NH3+])C(=O)[O-] | 186.167 | -2.40848 | 114.03 | 3 | 13 | 2 | 5 | 0.54537 |
1ftm | 1.7 | 2,000 | AMQ | B | 429 | kd | = | 24.8 | nM | -7.605548 | MOAD | Kd=24.8nM | P19491 | GLUTAMATE RECEPTOR SUBUNIT 2 | Cc1onc(O)c1C[C@H]([NH3+])C(=O)[O-] | 186.167 | -2.40848 | 114.03 | 3 | 13 | 2 | 5 | 0.54537 |
1fu7 | 2.36 | 2,000 | CR1 | A | 998 | ki | = | 210,000 | nM | -3.677781 | BindingDB | Ki=210000nM | P00489 | GLYCOGEN PHOSPHORYLASE | COC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 237.208 | -2.8577 | 128.48 | 2 | 16 | 5 | 7 | 0.349209 |
1fu8 | 2.35 | 2,000 | CR6 | A | 998 | ki | = | 310,000 | nM | -3.508638 | BindingDB | Ki=310000nM | P00489 | GLYCOGEN PHOSPHORYLASE | CC(=O)N[C@]1(C(N)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 264.234 | -4.2221 | 162.34 | 3 | 18 | 6 | 7 | 0.300612 |
1fv0 | 1.7 | 2,002 | 9AR | A | 401 | ki | = | 1.18 | uM | -5.928118 | MOAD | Ki=1.18uM | P59071,P59071 | PHOSPHOLIPASE A2,PHOSPHOLIPASE A2 | COc1c(O)ccc2c1cc([N+](=O)[O-])c1c(C(=O)[O-])cc3c(c12)OCO3 | 356.266 | 1.7076 | 131.19 | 3 | 26 | 1 | 8 | 0.426094 |
1fvt | 2.2 | 2,001 | 106 | A | 299 | ic50 | = | 60 | nM | -7.221849 | BindingDB | IC50=60nM | P24941 | CELL DIVISION PROTEIN KINASE 2 | NS(=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc(Br)cc32)cc1 | 395.238 | 1.8648 | 113.65 | 3 | 23 | 3 | 5 | 0.688745 |
1fw0 | 1.9 | 2,000 | KAI | A | 999 | ki | = | 3,690 | nM | -5.432974 | BindingDB | EC50=380000nM,Ki=3690nM | P19491 | GLUTAMATE RECEPTOR SUBUNIT 2 | C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] | 212.225 | -3.3696 | 96.87 | 4 | 15 | 1 | 4 | 0.49181 |
1fyr | 2.4 | 2,000 | ACE-VAL | L | -1-3 | ic50 | = | 2.4 | uM | -5.619789 | MOAD | ic50=2.4uM | P62993,P62993 | GROWTH FACTOR RECEPTOR-BOUND PROTEIN 2,GROWTH FACTOR RECEPTOR-BOUND PROTEIN 2 | CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)[O-])C(C)C)C(C)C | 612.553 | -3.667 | 272.04 | 16 | 42 | 5 | 11 | 0.113456 |
1fyr | 2.4 | 2,000 | ACE-VAL | K | -1-3 | ic50 | = | 2.4 | uM | -5.619789 | MOAD | ic50=2.4uM | P62993,P62993 | GROWTH FACTOR RECEPTOR-BOUND PROTEIN 2,GROWTH FACTOR RECEPTOR-BOUND PROTEIN 2 | CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)[O-])C(C)C)C(C)C | 612.553 | -3.667 | 272.04 | 16 | 42 | 5 | 11 | 0.113456 |
1fyr | 2.4 | 2,000 | ACE-VAL | J | -1-3 | ic50 | = | 2.4 | uM | -5.619789 | MOAD | ic50=2.4uM | P62993,P62993,P62993 | GROWTH FACTOR RECEPTOR-BOUND PROTEIN 2,GROWTH FACTOR RECEPTOR-BOUND PROTEIN 2,GROWTH FACTOR RECEPTOR-BOUND PROTEIN 2 | CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)[O-])C(C)C)C(C)C | 612.553 | -3.667 | 272.04 | 16 | 42 | 5 | 11 | 0.113456 |
1fyr | 2.4 | 2,000 | ACE-VAL | I | -1-3 | ic50 | = | 2.4 | uM | -5.619789 | MOAD | ic50=2.4uM | P62993,P62993,P62993 | GROWTH FACTOR RECEPTOR-BOUND PROTEIN 2,GROWTH FACTOR RECEPTOR-BOUND PROTEIN 2,GROWTH FACTOR RECEPTOR-BOUND PROTEIN 2 | CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)[O-])C(C)C)C(C)C | 612.553 | -3.667 | 272.04 | 16 | 42 | 5 | 11 | 0.113456 |
1fzj | 1.9 | 2,001 | ARG-LEU | P | 1-8 | kd | = | 8 | nM | -8.09691 | MOAD | Kd=8.0nM | P01887,P01901 | BETA-2-MICROGLOBULIN,H-2 CLASS I HISTOCOMPATIBILITY ANTIGEN, K-B ALPHA CHAIN | CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(C)C)C(=O)[O-] | 956.092 | -6.689 | 418.66 | 29 | 68 | 14 | 12 | 0.020496 |
1fzk | 1.7 | 2,001 | PHE-LEU | P | 1-9 | kd | = | 4 | nM | -8.39794 | MOAD | Kd=4.0nM | P01887,P01901 | PROTEIN (BETA-2-MICROGLOBULIN),H-2 CLASS I HISTOCOMPATIBILITY ANTIGEN, K-B ALPHA CHAIN | CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-] | 949.076 | -3.9787 | 346.31 | 23 | 68 | 9 | 12 | 0.051542 |
1fzm | 1.8 | 2,001 | ARG-LEU | P | 1-8 | kd | = | 20 | nM | -7.69897 | MOAD | Kd=20.0nM | P01887,P01901 | PROTEIN (BETA-2-MICROGLOBULIN),H-2 CLASS I HISTOCOMPATIBILITY ANTIGEN, K-B ALPHA CHAIN | CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(C)C)C(=O)[O-] | 956.092 | -6.689 | 418.66 | 29 | 68 | 14 | 12 | 0.020496 |
1fzo | 1.8 | 2,001 | PHE-LEU | P | 1-9 | kd | = | 13 | nM | -7.886057 | MOAD | Kd=13.0nM | P01887,P01901 | PROTEIN (BETA-2-MICROGLOBULIN),H-2 CLASS I HISTOCOMPATIBILITY ANTIGEN, K-B ALPHA CHAIN | CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-] | 949.076 | -3.9787 | 346.31 | 23 | 68 | 9 | 12 | 0.051542 |
1fzq | 1.7 | 2,000 | GDP | A | 301 | kd | = | 24 | nM | -7.619789 | MOAD | Kd=24.0nM | Q9WUL7 | ADP-RIBOSYLATION FACTOR-LIKE PROTEIN 3 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 440.178 | -4.3487 | 261.06 | 6 | 28 | 4 | 15 | 0.309446 |
1g05 | 2.45 | 2,001 | BBH | B | 901 | ic50 | = | 3.1 | nM | -8.508638 | MOAD | ic50=3.1nM | P08254 | STROMELYSIN-1 PRECURSOR | COc1ccc(S(=O)(=O)N2CN(Cc3ccccc3)C(=O)C[C@@H]2C(=O)NO)cc1 | 419.459 | 0.9499 | 116.25 | 6 | 29 | 2 | 6 | 0.532004 |
1g0n | 2.0 | 2,001 | PHH | A | 402 | ki | = | 25 | nM | -7.60206 | MOAD | Ki=25.0nM | Q12634,Q12634 | TRIHYDROXYNAPHTHALENE REDUCTASE,TRIHYDROXYNAPHTHALENE REDUCTASE | O=C1OCc2c(Cl)c(Cl)c(Cl)c(Cl)c21 | 271.914 | 3.9706 | 26.3 | 0 | 14 | 0 | 2 | 0.405461 |
1g0o | 1.7 | 2,001 | PYQ | A | 1404 | ki | = | 14 | nM | -7.853872 | MOAD | Ki=14.0nM | Q12634,Q12634 | TRIHYDROXYNAPHTHALENE REDUCTASE,TRIHYDROXYNAPHTHALENE REDUCTASE | O=C1CCc2cccc3c2N1CC3 | 173.215 | 1.5219 | 20.31 | 0 | 13 | 0 | 1 | 0.582186 |
1g0o | 1.7 | 2,001 | PYQ | B | 1405 | ki | = | 14 | nM | -7.853872 | MOAD | Ki=14.0nM | Q12634,Q12634 | TRIHYDROXYNAPHTHALENE REDUCTASE,TRIHYDROXYNAPHTHALENE REDUCTASE | O=C1CCc2cccc3c2N1CC3 | 173.215 | 1.5219 | 20.31 | 0 | 13 | 0 | 1 | 0.582186 |
1g0o | 1.7 | 2,001 | PYQ | C | 1406 | ki | = | 14 | nM | -7.853872 | MOAD | Ki=14.0nM | Q12634,Q12634 | TRIHYDROXYNAPHTHALENE REDUCTASE,TRIHYDROXYNAPHTHALENE REDUCTASE | O=C1CCc2cccc3c2N1CC3 | 173.215 | 1.5219 | 20.31 | 0 | 13 | 0 | 1 | 0.582186 |
1g0o | 1.7 | 2,001 | PYQ | D | 1407 | ki | = | 14 | nM | -7.853872 | MOAD | Ki=14.0nM | Q12634,Q12634 | TRIHYDROXYNAPHTHALENE REDUCTASE,TRIHYDROXYNAPHTHALENE REDUCTASE | O=C1CCc2cccc3c2N1CC3 | 173.215 | 1.5219 | 20.31 | 0 | 13 | 0 | 1 | 0.582186 |
1g1d | 2.04 | 2,000 | FSB | A | 555 | kd | = | 0.36 | nM | -9.443697 | MOAD | Kd=0.36nM | P00918 | CARBONIC ANHYDRASE II | NS(=O)(=O)c1ccc(C(=O)NCc2ccccc2F)cc1 | 308.334 | 1.4031 | 89.26 | 4 | 21 | 2 | 3 | 0.894477 |
1g27 | 2.1 | 2,001 | BB1 | C | 3003 | ic50 | = | 7 | nM | -8.154902 | MOAD | ic50=7.0nM | P0A6K3 | POLYPEPTIDE DEFORMYLASE | CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C | 329.441 | 1.2595 | 89.95 | 9 | 23 | 2 | 4 | 0.378467 |
1g27 | 2.1 | 2,001 | BB1 | B | 2002 | ic50 | = | 7 | nM | -8.154902 | MOAD | ic50=7.0nM | P0A6K3,P0A6K3 | POLYPEPTIDE DEFORMYLASE,POLYPEPTIDE DEFORMYLASE | CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C | 329.441 | 1.2595 | 89.95 | 9 | 23 | 2 | 4 | 0.378467 |
1g27 | 2.1 | 2,001 | BB1 | A | 1001 | ic50 | = | 7 | nM | -8.154902 | MOAD | ic50=7.0nM | P0A6K3 | POLYPEPTIDE DEFORMYLASE | CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C | 329.441 | 1.2595 | 89.95 | 9 | 23 | 2 | 4 | 0.378467 |
1g2a | 1.75 | 2,001 | BB2 | C | 3003 | ic50 | = | 10 | nM | -8 | MOAD | ic50=10.0nM | P0A6K3 | POLYPEPTIDE DEFORMYLASE | CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C | 385.505 | 1.2025 | 118.97 | 11 | 27 | 4 | 5 | 0.242064 |
1g2a | 1.75 | 2,001 | BB2 | B | 2002 | ic50 | = | 10 | nM | -8 | MOAD | ic50=10.0nM | P0A6K3,P0A6K3 | POLYPEPTIDE DEFORMYLASE,POLYPEPTIDE DEFORMYLASE | CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C | 385.505 | 1.2025 | 118.97 | 11 | 27 | 4 | 5 | 0.242064 |
1g2a | 1.75 | 2,001 | BB2 | A | 1001 | ic50 | = | 10 | nM | -8 | MOAD | ic50=10.0nM | P0A6K3 | POLYPEPTIDE DEFORMYLASE | CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C | 385.505 | 1.2025 | 118.97 | 11 | 27 | 4 | 5 | 0.242064 |
1g2k | 1.95 | 2,001 | NM1 | B | 501 | ki | = | 11 | nM | -7.958607 | MOAD | Ki=11.0nM | P04587,P04587 | PROTEASE RETROPEPSIN,PROTEASE RETROPEPSIN | CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccccc3)S2(=O)=O)c1 | 631.751 | 3.2258 | 128.64 | 11 | 45 | 3 | 7 | 0.231983 |
1g2l | 1.9 | 2,001 | T87 | A | 1 | ki | = | 57 | nM | -7.244125 | MOAD | Ki=57.0nM | P00742,P00742 | COAGULATION FACTOR X,COAGULATION FACTOR X | CCOC(=O)CO/N=C(/c1ccccn1)C1(c2ccc3c(c2)nc(CNc2ccc(C(N)=[NH2+])cc2)n3C)CC1 | 526.621 | 2.0604 | 142.24 | 11 | 39 | 3 | 8 | 0.11751 |
1g2m | 3.02 | 2,001 | R11 | A | 1 | ki | = | 40 | nM | -7.39794 | BindingDB | Ki=40nM | P00742,P00742 | COAGULATION FACTOR X,COAGULATION FACTOR X | Cc1nc2ccccc2n1Cc1ccc2c(c1)nc(CNc1ccc(C(N)=[NH2+])cc1)n2C | 424.532 | 2.35622 | 99.28 | 6 | 32 | 3 | 5 | 0.287797 |
1g2o | 1.75 | 2,001 | IMH | B | 352 | ki | = | 28 | pM | -10.552842 | MOAD | Ki=28.0pM | P9WP01,P9WP01 | PURINE NUCLEOSIDE PHOSPHORYLASE,PURINE NUCLEOSIDE PHOSPHORYLASE | O=c1[nH]cnc2c([C@@H]3[NH2+][C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 | 267.265 | -3.048 | 138.84 | 2 | 19 | 6 | 5 | 0.343065 |
1g2o | 1.75 | 2,001 | IMH | C | 353 | ki | = | 28 | pM | -10.552842 | MOAD | Ki=28.0pM | P9WP01,P9WP01 | PURINE NUCLEOSIDE PHOSPHORYLASE,PURINE NUCLEOSIDE PHOSPHORYLASE | O=c1[nH]cnc2c([C@@H]3[NH2+][C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 | 267.265 | -3.048 | 138.84 | 2 | 19 | 6 | 5 | 0.343065 |
1g2o | 1.75 | 2,001 | IMH | A | 351 | ki | = | 28 | pM | -10.552842 | MOAD | Ki=28.0pM | P9WP01,P9WP01 | PURINE NUCLEOSIDE PHOSPHORYLASE,PURINE NUCLEOSIDE PHOSPHORYLASE | O=c1[nH]cnc2c([C@@H]3[NH2+][C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 | 267.265 | -3.048 | 138.84 | 2 | 19 | 6 | 5 | 0.343065 |
1g30 | 2.0 | 2,001 | T87 | B | 1 | ki | = | 140 | nM | -6.853872 | MOAD | Ki=140.0nM | P00734,P00734 | PROTHROMBIN,PROTHROMBIN | CCOC(=O)CO/N=C(/c1ccccn1)C1(c2ccc3c(c2)nc(CNc2ccc(C(N)=[NH2+])cc2)n3C)CC1 | 526.621 | 2.0604 | 142.24 | 11 | 39 | 3 | 8 | 0.11751 |
1g32 | 1.9 | 2,001 | R11 | B | 1 | ki | = | 780 | nM | -6.107905 | MOAD | Ki=780.0nM | P00734,P00734 | PROTHROMBIN,PROTHROMBIN | Cc1nc2ccccc2n1Cc1ccc2c(c1)nc(CNc1ccc(C(N)=[NH2+])cc1)n2C | 424.532 | 2.35622 | 99.28 | 6 | 32 | 3 | 5 | 0.287797 |
1g35 | 1.8 | 2,001 | AHF | B | 501 | ki | = | 7.3 | nM | -8.136677 | MOAD | Ki=7.3nM | P03366,P03366 | HIV-1 PROTEASE,HIV-1 PROTEASE | COC(=O)c1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1 | 662.761 | 3.1451 | 146.07 | 12 | 47 | 3 | 9 | 0.194896 |
1g36 | 1.9 | 2,001 | R11 | A | 990 | ki | = | 67 | nM | -7.173925 | MOAD | Ki=67.0nM | P00760 | TRYPSINOGEN, CATIONIC | Cc1nc2ccccc2n1Cc1ccc2c(c1)nc(CNc1ccc(C(N)=[NH2+])cc1)n2C | 424.532 | 2.35622 | 99.28 | 6 | 32 | 3 | 5 | 0.287797 |
1g3b | 1.8 | 2,001 | 108 | A | 601 | ki | = | 1.8 | uM | -5.744727 | MOAD | Ki=1.8uM | P00760 | BETA-TRYPSIN | C[C@H]([NH2+]Cc1cc(C(N)=[NH2+])ccc1O)C(=O)[O-] | 238.267 | -3.9416 | 128.58 | 5 | 17 | 4 | 3 | 0.308109 |
1g3d | 1.8 | 2,001 | 108 | A | 601 | ki | = | 2.8 | uM | -5.552842 | MOAD | Ki=2.8uM | P00760 | BETA-TRYPSIN | C[C@H]([NH2+]Cc1cc(C(N)=[NH2+])ccc1O)C(=O)[O-] | 238.267 | -3.9416 | 128.58 | 5 | 17 | 4 | 3 | 0.308109 |
1g3e | 1.8 | 2,001 | 109 | A | 601 | ki | = | 4.2 | uM | -5.376751 | MOAD | Ki=4.2uM | P00760 | BETA-TRYPSIN | C[C@H]([NH2+]Cc1ccc(C(N)=[NH2+])cc1O)C(=O)[O-] | 238.267 | -3.9416 | 128.58 | 5 | 17 | 4 | 3 | 0.308109 |
1g3m | 1.7 | 2,003 | PCQ | A | 712 | ic50 | ~ | 0.15 | nM | -9.823909 | MOAD | ic50~0.15nM | P49888 | ESTROGEN SULFOTRANSFERASE | Oc1c(Cl)cc(-c2cc(Cl)c(O)c(Cl)c2)cc1Cl | 323.99 | 5.3784 | 40.46 | 1 | 18 | 2 | 2 | 0.739396 |
1g3m | 1.7 | 2,003 | PCQ | B | 711 | ic50 | ~ | 0.15 | nM | -9.823909 | MOAD | ic50~0.15nM | P49888 | ESTROGEN SULFOTRANSFERASE | Oc1c(Cl)cc(-c2cc(Cl)c(O)c(Cl)c2)cc1Cl | 323.99 | 5.3784 | 40.46 | 1 | 18 | 2 | 2 | 0.739396 |
1g45 | 1.83 | 2,000 | FSB | A | 555 | kd | = | 2.3 | nM | -8.638272 | MOAD | Kd=2.3nM | P00918 | CARBONIC ANHYDRASE II | NS(=O)(=O)c1ccc(C(=O)NCc2ccccc2F)cc1 | 308.334 | 1.4031 | 89.26 | 4 | 21 | 2 | 3 | 0.894477 |
1g46 | 1.84 | 2,000 | F2B | A | 555 | kd | = | 1.6 | nM | -8.79588 | MOAD | Kd=1.6nM | P00918 | CARBONIC ANHYDRASE II | NS(=O)(=O)c1ccc(C(=O)NCc2cccc(F)c2F)cc1 | 326.324 | 1.5422 | 89.26 | 4 | 22 | 2 | 3 | 0.892985 |
1g48 | 1.86 | 2,000 | F6B | A | 555 | kd | = | 3.9 | nM | -8.408935 | MOAD | Kd=3.9nM | P00918 | CARBONIC ANHYDRASE II | NS(=O)(=O)c1ccc(C(=O)NCc2c(F)cccc2F)cc1 | 326.324 | 1.5422 | 89.26 | 4 | 22 | 2 | 3 | 0.892985 |
1g49 | 1.9 | 2,001 | 111 | B | 901 | ic50 | = | 16 | nM | -7.79588 | MOAD | ic50=16.0nM | P08254 | MATRIX METALLOPROTEINASE 3 | CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NS(C)(=O)=O)C[C@@H]2C(=O)NO)cc1 | 435.524 | 0.0517 | 142.11 | 9 | 28 | 3 | 7 | 0.282583 |
1g4j | 1.84 | 2,000 | FFB | A | 666 | kd | = | 2 | nM | -8.69897 | MOAD | Kd=2.0nM | P00918 | CARBONIC ANHYDRASE II | NS(=O)(=O)c1ccc(C(=O)NCc2c(F)c(F)c(F)c(F)c2F)cc1 | 380.294 | 1.9595 | 89.26 | 4 | 25 | 2 | 3 | 0.482833 |
1g4j | 1.84 | 2,000 | FFB | A | 555 | kd | = | 2 | nM | -8.69897 | MOAD | Kd=2.0nM | P00918 | CARBONIC ANHYDRASE II | NS(=O)(=O)c1ccc(C(=O)NCc2c(F)c(F)c(F)c(F)c2F)cc1 | 380.294 | 1.9595 | 89.26 | 4 | 25 | 2 | 3 | 0.482833 |
1g4k | 2.0 | 2,001 | HQQ | A | 306 | ic50 | = | 2,000 | nM | -5.69897 | BindingDB | IC50=2000nM | P08254,P08254 | STROMELYSIN-1,STROMELYSIN-1 | CC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O | 310.309 | 2.1026 | 84.5 | 3 | 23 | 2 | 4 | 0.850341 |
1g4k | 2.0 | 2,001 | HQQ | B | 306 | ic50 | = | 2,000 | nM | -5.69897 | BindingDB | IC50=2000nM | P08254,P08254 | STROMELYSIN-1,STROMELYSIN-1 | CC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O | 310.309 | 2.1026 | 84.5 | 3 | 23 | 2 | 4 | 0.850341 |
1g4k | 2.0 | 2,001 | HQQ | C | 306 | ic50 | = | 2,000 | nM | -5.69897 | BindingDB | IC50=2000nM | P08254 | STROMELYSIN-1 | CC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O | 310.309 | 2.1026 | 84.5 | 3 | 23 | 2 | 4 | 0.850341 |
1g4o | 1.96 | 2,000 | BSB | A | 555 | kd | = | 5.6 | nM | -8.251812 | MOAD | Kd=5.6nM | P00918 | CARBONIC ANHYDRASE II | NS(=O)(=O)c1ccc(C(=O)NCc2ccccc2)cc1 | 290.344 | 1.264 | 89.26 | 4 | 20 | 2 | 3 | 0.888103 |
1g50 | 2.9 | 2,002 | EST | C | 2600 | 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 |
1g50 | 2.9 | 2,002 | 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 |
1g50 | 2.9 | 2,002 | EST | B | 1600 | 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 |
1g52 | 1.8 | 2,000 | F2B | A | 555 | kd | = | 0.29 | nM | -9.537602 | MOAD | Kd=0.29nM | P00918 | CARBONIC ANHYDRASE II | NS(=O)(=O)c1ccc(C(=O)NCc2cccc(F)c2F)cc1 | 326.324 | 1.5422 | 89.26 | 4 | 22 | 2 | 3 | 0.892985 |
1g53 | 1.94 | 2,000 | F6B | A | 555 | kd | = | 0.91 | nM | -9.040959 | MOAD | Kd=0.91nM | P00918 | CARBONIC ANHYDRASE II | NS(=O)(=O)c1ccc(C(=O)NCc2c(F)cccc2F)cc1 | 326.324 | 1.5422 | 89.26 | 4 | 22 | 2 | 3 | 0.892985 |
1g54 | 1.86 | 2,000 | FFB | A | 555 | kd | = | 1.5 | nM | -8.823909 | MOAD | Kd=1.5nM | P00918 | CARBONIC ANHYDRASE II | NS(=O)(=O)c1ccc(C(=O)NCc2c(F)c(F)c(F)c(F)c2F)cc1 | 380.294 | 1.9595 | 89.26 | 4 | 25 | 2 | 3 | 0.482833 |
1g5f | 1.8 | 2,001 | DCE | A | 601 | ki | = | 2.31 | mM | -2.636388 | MOAD | Ki=2.31mM | D4Z2G1 | 1,3,4,6-TETRACHLORO-1,4-CYCLOHEXADIENE HYDROLASE | ClCCCl | 98.96 | 1.464 | 0 | 1 | 4 | 0 | 0 | 0.436304 |
1g5s | 2.61 | 2,001 | I17 | A | 400 | ic50 | = | 48 | nM | -7.318759 | BindingDB | IC50=48nM | P24941 | CELL DIVISION PROTEIN KINASE 2 | [NH3+][C@H]1CC[C@H](Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1 | 406.558 | 3.5185 | 95.3 | 6 | 30 | 3 | 6 | 0.582113 |
1g6s | 1.5 | 2,001 | S3P | A | 601 | kd | = | 7,000 | nM | -5.154902 | BindingDB | Kd=7000nM | P0A6D3 | EPSP SYNTHASE | O=C([O-])C1=C[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)C1 | 251.107 | -3.9979 | 153.01 | 3 | 16 | 2 | 8 | 0.480873 |
1g6t | 1.6 | 2,001 | S3P | A | 601 | kd | = | 7,000 | nM | -5.154902 | BindingDB | Kd=7000nM | P0A6D3 | EPSP SYNTHASE | O=C([O-])C1=C[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)C1 | 251.107 | -3.9979 | 153.01 | 3 | 16 | 2 | 8 | 0.480873 |
1g74 | 1.7 | 2,003 | OLA | A | 132 | kd | = | 0.3 | uM | -6.522879 | MOAD | Kd=0.3uM | P04117 | ADIPOCYTE LIPID-BINDING PROTEIN | CCCCCCCC/C=C\CCCCCCCC(=O)[O-] | 281.46 | 4.7738 | 40.13 | 15 | 20 | 0 | 2 | 0.320154 |
1g7f | 1.8 | 2,001 | INZ | A | 500 | ki | = | 3.4 | uM | -5.468521 | MOAD | Ki=3.4uM | P18031 | PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1 | CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] | 540.549 | -2.1883 | 199.85 | 16 | 39 | 3 | 9 | 0.156234 |
1g7g | 2.2 | 2,001 | INX | A | 600 | ki | = | 0.25 | uM | -6.60206 | MOAD | Ki=0.25uM | P18031 | PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1 | CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)[O-])c(C(=O)[O-])c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)[O-] | 596.613 | -2.2299 | 216.92 | 19 | 43 | 3 | 10 | 0.148279 |
1g7p | 1.5 | 2,002 | SER-MET | P | 1-9 | kd | = | 90 | nM | -7.045757 | MOAD | Kd=90.0nM | P01901 | H-2 CLASS I HISTOCOMPATIBILITY ANTIGEN, K-B ALPHA CHAIN | CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CO)[C@@H](C)O)C(=O)[O-] | 1,087.209 | -15.1571 | 548.56 | 34 | 75 | 18 | 17 | 0.017308 |
1g7q | 1.6 | 2,002 | SER-ALA | P | 1-8 | kd | = | 877 | nM | -6.057 | MOAD | Kd=877.0nM | P01901 | H-2 CLASS I HISTOCOMPATIBILITY ANTIGEN, K-B ALPHA CHAIN | C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CO)[C@@H](C)O)C(=O)[O-] | 813.867 | -11.2507 | 398.12 | 21 | 57 | 11 | 13 | 0.02912 |
1g7v | 2.4 | 2,001 | PAI | A | 300 | kd | = | 0.4 | uM | -6.39794 | MOAD | Kd=0.4uM | P0A715 | 2-DEHYDRO-3-DEOXYPHOSPHOOCTONATE ALDOLASE | O=P([O-])([O-])C[N@@H+](CC(O)O)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 412.201 | -8.6579 | 261.43 | 12 | 25 | 7 | 13 | 0.116068 |
1g85 | 1.8 | 2,002 | 3OL | A | 1001 | kd | = | 3.3 | uM | -5.481486 | MOAD | Kd=3.3uM | P07435,P07435 | ODORANT-BINDING PROTEIN,ODORANT-BINDING PROTEIN | C=C[C@@H](O)CCCCC | 128.215 | 2.1136 | 20.23 | 5 | 9 | 1 | 1 | 0.443876 |
1g85 | 1.8 | 2,002 | 3OL | A | 1002 | kd | = | 3.3 | uM | -5.481486 | MOAD | Kd=3.3uM | P07435,P07435 | ODORANT-BINDING PROTEIN,ODORANT-BINDING PROTEIN | C=C[C@H](O)CCCCC | 128.215 | 2.1136 | 20.23 | 5 | 9 | 1 | 1 | 0.443876 |
1g85 | 1.8 | 2,002 | 3OL | B | 1004 | kd | = | 3.3 | uM | -5.481486 | MOAD | Kd=3.3uM | P07435,P07435 | ODORANT-BINDING PROTEIN,ODORANT-BINDING PROTEIN | C=C[C@@H](O)CCCCC | 128.215 | 2.1136 | 20.23 | 5 | 9 | 1 | 1 | 0.443876 |
1g98 | 1.9 | 2,001 | PA5 | B | 558 | ki | = | 2 | uM | -5.69897 | MOAD | Ki=2.0uM | Q9N1E2,Q9N1E2 | PHOSPHOGLUCOSE ISOMERASE,PHOSPHOGLUCOSE ISOMERASE | O=C([O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 243.084 | -5.3357 | 173.24 | 6 | 15 | 3 | 9 | 0.38443 |
1g98 | 1.9 | 2,001 | PA5 | A | 558 | ki | = | 2 | uM | -5.69897 | MOAD | Ki=2.0uM | Q9N1E2,Q9N1E2 | PHOSPHOGLUCOSE ISOMERASE,PHOSPHOGLUCOSE ISOMERASE | O=C([O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 243.084 | -5.3357 | 173.24 | 6 | 15 | 3 | 9 | 0.38443 |
1g9a | 2.1 | 2,002 | BAB | A | 1293 | ic50 | ~ | 7.5 | uM | -5.124939 | MOAD | ic50~7.5uM | P10844 | BOTULINUM NEUROTOXIN TYPE B | NC(=[NH2+])c1ccc2nc(Cc3nc4ccc(C(N)=[NH2+])cc4[nH]3)[nH]c2c1 | 334.387 | -2.0412 | 160.58 | 4 | 25 | 6 | 2 | 0.187333 |
1g9a | 2.1 | 2,002 | BAB | A | 1292 | ic50 | ~ | 7.5 | uM | -5.124939 | MOAD | ic50~7.5uM | P10844 | BOTULINUM NEUROTOXIN TYPE B | NC(=[NH2+])c1ccc2nc(Cc3nc4ccc(C(N)=[NH2+])cc4[nH]3)[nH]c2c1 | 334.387 | -2.0412 | 160.58 | 4 | 25 | 6 | 2 | 0.187333 |
1g9b | 2.0 | 2,002 | BAB | A | 1293 | ic50 | ~ | 7.5 | uM | -5.124939 | MOAD | ic50~7.5uM | P10844 | BOTULINUM NEUROTOXIN TYPE B | NC(=[NH2+])c1ccc2nc(Cc3nc4ccc(C(N)=[NH2+])cc4[nH]3)[nH]c2c1 | 334.387 | -2.0412 | 160.58 | 4 | 25 | 6 | 2 | 0.187333 |
1g9b | 2.0 | 2,002 | BAB | A | 1292 | ic50 | ~ | 7.5 | uM | -5.124939 | MOAD | ic50~7.5uM | P10844 | BOTULINUM NEUROTOXIN TYPE B | NC(=[NH2+])c1ccc2nc(Cc3nc4ccc(C(N)=[NH2+])cc4[nH]3)[nH]c2c1 | 334.387 | -2.0412 | 160.58 | 4 | 25 | 6 | 2 | 0.187333 |
1g9c | 2.35 | 2,002 | BAB | A | 1293 | ic50 | ~ | 7.5 | uM | -5.124939 | MOAD | ic50~7.5uM | P10844 | BOTULINUM NEUROTOXIN TYPE B | NC(=[NH2+])c1ccc2nc(Cc3nc4ccc(C(N)=[NH2+])cc4[nH]3)[nH]c2c1 | 334.387 | -2.0412 | 160.58 | 4 | 25 | 6 | 2 | 0.187333 |
1g9c | 2.35 | 2,002 | BAB | A | 1292 | ic50 | ~ | 7.5 | uM | -5.124939 | MOAD | ic50~7.5uM | P10844 | BOTULINUM NEUROTOXIN TYPE B | NC(=[NH2+])c1ccc2nc(Cc3nc4ccc(C(N)=[NH2+])cc4[nH]3)[nH]c2c1 | 334.387 | -2.0412 | 160.58 | 4 | 25 | 6 | 2 | 0.187333 |
1g9d | 2.2 | 2,002 | BAB | A | 1293 | ic50 | ~ | 7.5 | uM | -5.124939 | MOAD | ic50~7.5uM | P10844 | BOTULINUM NEUROTOXIN TYPE B | NC(=[NH2+])c1ccc2nc(Cc3nc4ccc(C(N)=[NH2+])cc4[nH]3)[nH]c2c1 | 334.387 | -2.0412 | 160.58 | 4 | 25 | 6 | 2 | 0.187333 |
1g9d | 2.2 | 2,002 | BAB | A | 1292 | ic50 | ~ | 7.5 | uM | -5.124939 | MOAD | ic50~7.5uM | P10844 | BOTULINUM NEUROTOXIN TYPE B | NC(=[NH2+])c1ccc2nc(Cc3nc4ccc(C(N)=[NH2+])cc4[nH]3)[nH]c2c1 | 334.387 | -2.0412 | 160.58 | 4 | 25 | 6 | 2 | 0.187333 |
1gaf | 1.95 | 1,996 | NPE | H | 218 | kd | = | 10 | nM | -8 | MOAD | Kd=10.0nM | P01857,P01834 | CHIMERIC 48G7 FAB,CHIMERIC 48G7 FAB | O=C([O-])CCCC[P@](=O)([O-])Oc1ccc([N+](=O)[O-])cc1 | 301.191 | 0.4472 | 132.63 | 8 | 20 | 0 | 7 | 0.294301 |
1gar | 1.96 | 1,995 | U89 | A | 213 | ki | = | 100 | pM | -10 | MOAD | Ki=100.0pM | P08179 | GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE | Nc1nc(N)c(CCCN(C(=O)CSCC(=O)NCCCCOP(=O)([O-])[O-])c2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[nH]1 | 711.647 | -4.2466 | 328.98 | 21 | 48 | 5 | 16 | 0.060451 |
1gar | 1.96 | 1,995 | U89 | B | 213 | ki | = | 100 | pM | -10 | MOAD | Ki=100.0pM | P08179 | GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE | Nc1nc(N)c(CCCN(C(=O)CSCC(=O)NCCCCOP(=O)([O-])[O-])c2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[nH]1 | 711.647 | -4.2466 | 328.98 | 21 | 48 | 5 | 16 | 0.060451 |
1gca | 1.7 | 1,993 | GAL | A | 350 | kd | = | 0.2 | uM | -6.69897 | MOAD | Kd=0.2uM | P23905 | GLUCOSE/GALACTOSE-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 |
1gcz | 1.9 | 2,001 | YZ9 | A | 900 | ki | = | 7.4 | uM | -5.130768 | MOAD | Ki=7.4uM | P14174,P14174 | MACROPHAGE MIGRATION INHIBITORY FACTOR,MACROPHAGE MIGRATION INHIBITORY FACTOR | CCOC(=O)c1cc2ccc(O)cc2oc1=O | 234.207 | 1.6753 | 76.74 | 2 | 17 | 1 | 5 | 0.631424 |
1gcz | 1.9 | 2,001 | YZ9 | B | 902 | ki | = | 7.4 | uM | -5.130768 | MOAD | Ki=7.4uM | P14174,P14174 | MACROPHAGE MIGRATION INHIBITORY FACTOR,MACROPHAGE MIGRATION INHIBITORY FACTOR | CCOC(=O)c1cc2ccc(O)cc2oc1=O | 234.207 | 1.6753 | 76.74 | 2 | 17 | 1 | 5 | 0.631424 |
1gcz | 1.9 | 2,001 | YZ9 | C | 901 | ki | = | 7.4 | uM | -5.130768 | MOAD | Ki=7.4uM | P14174,P14174 | MACROPHAGE MIGRATION INHIBITORY FACTOR,MACROPHAGE MIGRATION INHIBITORY FACTOR | CCOC(=O)c1cc2ccc(O)cc2oc1=O | 234.207 | 1.6753 | 76.74 | 2 | 17 | 1 | 5 | 0.631424 |
1gfy | 2.13 | 2,000 | COL | A | 301 | ki | = | 8,317.64 | nM | -5.08 | BindingDB | Ki=8317.64nM | P18031 | PROTEIN (PROTEIN-TYROSINE PHOSPHATASE 1B) | O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CCSC2 | 285.302 | -1.4107 | 109.36 | 2 | 18 | 1 | 7 | 0.668509 |
1gfz | 2.3 | 2,000 | CFF | A | 940 | ki | ~ | 0.15 | mM | -3.823909 | MOAD | Ki~0.15mM | P00489 | GLYCOGEN PHOSPHORYLASE | Cn1c(=O)c2c(ncn2C)n(C)c1=O | 194.194 | -1.0293 | 61.82 | 0 | 14 | 0 | 6 | 0.538463 |
1gg8 | 2.31 | 2,000 | GLG | A | 998 | ki | = | 1 | mM | -3 | MOAD | Ki=1.0mM | P00489 | PROTEIN (GLYCOGEN PHOSPHORYLASE) | NC(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 207.182 | -3.6859 | 133.24 | 2 | 14 | 5 | 6 | 0.316409 |
1ggn | 2.36 | 2,000 | GLS | A | 998 | ki | = | 3.1 | uM | -5.508638 | MOAD | Ki=3.1uM | P00489 | PROTEIN (GLYCOGEN PHOSPHORYLASE) | O=C1NC(=O)[C@@]2(N1)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O | 248.191 | -4.0041 | 148.35 | 1 | 17 | 6 | 7 | 0.258873 |
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