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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1mer | 1.9 | 1,998 | DMQ | A | 450 | ki | = | 10 | nM | -8 | MOAD | Ki=10.0nM | P03366,P03366 | HIV-1 PROTEASE,HIV-1 PROTEASE | Nc1cccc(CN2C(=O)N(Cc3cccc(N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1 | 536.676 | 4.2332 | 116.05 | 8 | 40 | 4 | 5 | 0.251612 |
1mes | 1.9 | 1,998 | DMP | B | 323 | ki | = | 20 | nM | -7.69897 | MOAD | Ki=20.0nM | P03366,P03366 | HIV-1 PROTEASE,HIV-1 PROTEASE | O=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1 | 566.698 | 4.0534 | 104.47 | 10 | 42 | 4 | 5 | 0.23193 |
1met | 1.9 | 1,998 | DMP | A | 323 | ki | = | 0.4 | nM | -9.39794 | MOAD | Ki=0.4nM | P03366,P03366 | HIV-1 PROTEASE,HIV-1 PROTEASE | O=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1 | 566.698 | 4.0534 | 104.47 | 10 | 42 | 4 | 5 | 0.23193 |
1meu | 1.9 | 1,998 | DMP | A | 323 | ki | = | 0.8 | uM | -6.09691 | MOAD | Ki=0.8uM | P03366,P03366 | HIV-1 PROTEASE,HIV-1 PROTEASE | O=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1 | 566.698 | 4.0534 | 104.47 | 10 | 42 | 4 | 5 | 0.23193 |
1mfg | 1.25 | 2,003 | GLU-VAL | B | 1247-1255 | kd | ~ | 50 | uM | -4.30103 | MOAD | Kd~50.0uM | Q96RT1 | Erb-B2 INTERACTING PROTEIN | CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)[O-])C(C)C)C(C)C | 1,002.133 | -5.6146 | 392.27 | 29 | 71 | 9 | 15 | 0.036143 |
1mfi | 1.8 | 1,999 | FHC | A | 115 | ki | = | 2.6 | uM | -5.585027 | MOAD | Ki=2.6uM | P34884,P34884 | PROTEIN (MACROPHAGE MIGRATION INHIBITORY FACTOR),PROTEIN (MACROPHAGE MIGRATION INHIBITORY FACTOR) | O=C([O-])/C(F)=C\c1ccc(O)cc1 | 181.142 | 0.4525 | 60.36 | 2 | 13 | 1 | 3 | 0.673691 |
1mfi | 1.8 | 1,999 | FHC | B | 116 | ki | = | 2.6 | uM | -5.585027 | MOAD | Ki=2.6uM | P34884,P34884 | PROTEIN (MACROPHAGE MIGRATION INHIBITORY FACTOR),PROTEIN (MACROPHAGE MIGRATION INHIBITORY FACTOR) | O=C([O-])/C(F)=C\c1ccc(O)cc1 | 181.142 | 0.4525 | 60.36 | 2 | 13 | 1 | 3 | 0.673691 |
1mfi | 1.8 | 1,999 | FHC | C | 117 | ki | = | 2.6 | uM | -5.585027 | MOAD | Ki=2.6uM | P34884,P34884 | PROTEIN (MACROPHAGE MIGRATION INHIBITORY FACTOR),PROTEIN (MACROPHAGE MIGRATION INHIBITORY FACTOR) | O=C([O-])/C(F)=C\c1ccc(O)cc1 | 181.142 | 0.4525 | 60.36 | 2 | 13 | 1 | 3 | 0.673691 |
1mfp | 2.33 | 2,003 | IDN | B | 1302 | ic50 | = | 0.07 | uM | -7.154902 | MOAD | ic50=0.07uM | P0AEK4,P0AEK4 | enoyl-[acyl-carrier-protein] reductase [Nadh],enoyl-[acyl-carrier-protein] reductase [Nadh] | CN(Cc1cn(C)c2ccccc12)C(=O)/C=C/c1cnc2c(c1)CCC(=O)N2 | 374.444 | 3.1298 | 67.23 | 4 | 28 | 1 | 4 | 0.713679 |
1mfp | 2.33 | 2,003 | IDN | A | 302 | ic50 | = | 0.07 | uM | -7.154902 | MOAD | ic50=0.07uM | P0AEK4,P0AEK4 | enoyl-[acyl-carrier-protein] reductase [Nadh],enoyl-[acyl-carrier-protein] reductase [Nadh] | CN(Cc1cn(C)c2ccccc12)C(=O)/C=C/c1cnc2c(c1)CCC(=O)N2 | 374.444 | 3.1298 | 67.23 | 4 | 28 | 1 | 4 | 0.713679 |
1mgo | 1.2 | 2,002 | PFB | B | 600 | ki | = | 51 | uM | -4.29243 | MOAD | Ki=51.0uM | P00327 | Alcohol Dehydrogenase E chain | OCc1c(F)c(F)c(F)c(F)c1F | 198.09 | 1.8744 | 20.23 | 1 | 13 | 1 | 1 | 0.414603 |
1mgo | 1.2 | 2,002 | PFB | B | 601 | ki | = | 51 | uM | -4.29243 | MOAD | Ki=51.0uM | P00327,P00327 | Alcohol Dehydrogenase E chain,Alcohol Dehydrogenase E chain | OCc1c(F)c(F)c(F)c(F)c1F | 198.09 | 1.8744 | 20.23 | 1 | 13 | 1 | 1 | 0.414603 |
1mh5 | 2.1 | 2,003 | HAL | B | 601 | kd | = | 0.61 | nM | -9.21467 | MOAD | Kd=0.61nM | P01837,P01863 | IMMUNOGLOBULIN MS6-164,IMMUNOGLOBULIN MS6-164 | O=C([O-])CCCC(=O)N[C@H](Cc1ccccc1)[P@@](=O)([O-])OCC(=O)NCCc1ccccc1 | 474.45 | 0.5205 | 147.69 | 14 | 33 | 2 | 7 | 0.379411 |
1mh5 | 2.1 | 2,003 | HAL | H | 602 | kd | = | 0.61 | nM | -9.21467 | MOAD | Kd=0.61nM | P01863,P01837 | IMMUNOGLOBULIN MS6-164,IMMUNOGLOBULIN MS6-164 | O=C([O-])CCCC(=O)N[C@H](Cc1ccccc1)[P@@](=O)([O-])OCC(=O)NCCc1ccccc1 | 474.45 | 0.5205 | 147.69 | 14 | 33 | 2 | 7 | 0.379411 |
1mi4 | 1.7 | 2,002 | S3P | A | 1001 | kd | = | 7,000 | nM | -5.154902 | BindingDB | Kd=7000nM | P0A6D3 | 5-enolpyruvylshikimate-3-phosphate 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 |
1mi5 | 2.5 | 2,003 | PHE-LEU | C | 1-9 | kd | ~ | 10 | uM | -5 | MOAD | Kd~10.0uM | P01848,P01850,P61769,P01889 | TcR alpha chain,TcR beta chain,beta 2 microglobulin,MHC heavy chain | CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-] | 1,054.265 | -8.3217 | 448.08 | 33 | 75 | 16 | 11 | 0.01794 |
1mj7 | 2.25 | 2,003 | HAL | H | 301 | kd | = | 4.5 | nM | -8.346787 | MOAD | Kd=4.5nM | null | null | O=C([O-])CCCC(=O)N[C@H](Cc1ccccc1)[P@@](=O)([O-])OCC(=O)NCCc1ccccc1 | 474.45 | 0.5205 | 147.69 | 14 | 33 | 2 | 7 | 0.379411 |
1mjj | 2.1 | 2,003 | HAL | A | 1001 | kd | = | 1.83 | nM | -8.737549 | MOAD | Kd=1.83nM | null | null | O=C([O-])CCCC(=O)N[C@H](Cc1ccccc1)[P@@](=O)([O-])OCC(=O)NCCc1ccccc1 | 474.45 | 0.5205 | 147.69 | 14 | 33 | 2 | 7 | 0.379411 |
1mjj | 2.1 | 2,003 | HAL | H | 1002 | kd | = | 1.83 | nM | -8.737549 | MOAD | Kd=1.83nM | null | null | O=C([O-])CCCC(=O)N[C@H](Cc1ccccc1)[P@@](=O)([O-])OCC(=O)NCCc1ccccc1 | 474.45 | 0.5205 | 147.69 | 14 | 33 | 2 | 7 | 0.379411 |
1mk5 | 1.4 | 2,003 | BTN | A | 5100 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | 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 |
1mk5 | 1.4 | 2,003 | BTN | B | 5200 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | 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 |
1mkd | 2.9 | 2,003 | ZAR | L | 3012 | ic50 | = | 390 | nM | -6.408935 | BindingDB | IC50=390nM | Q08499,Q08499 | Phosphodiesterase 4D,Phosphodiesterase 4D | COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F | 268.219 | 2.0469 | 64.21 | 4 | 19 | 1 | 4 | 0.921253 |
1mkd | 2.9 | 2,003 | ZAR | K | 3011 | ic50 | = | 390 | nM | -6.408935 | BindingDB | IC50=390nM | Q08499,Q08499 | Phosphodiesterase 4D,Phosphodiesterase 4D | COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F | 268.219 | 2.0469 | 64.21 | 4 | 19 | 1 | 4 | 0.921253 |
1mkd | 2.9 | 2,003 | ZAR | J | 3010 | ic50 | = | 390 | nM | -6.408935 | BindingDB | IC50=390nM | Q08499,Q08499 | Phosphodiesterase 4D,Phosphodiesterase 4D | COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F | 268.219 | 2.0469 | 64.21 | 4 | 19 | 1 | 4 | 0.921253 |
1mkd | 2.9 | 2,003 | ZAR | I | 3009 | ic50 | = | 390 | nM | -6.408935 | BindingDB | IC50=390nM | Q08499,Q08499 | Phosphodiesterase 4D,Phosphodiesterase 4D | COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F | 268.219 | 2.0469 | 64.21 | 4 | 19 | 1 | 4 | 0.921253 |
1mkd | 2.9 | 2,003 | ZAR | H | 3008 | ic50 | = | 390 | nM | -6.408935 | BindingDB | IC50=390nM | Q08499,Q08499 | Phosphodiesterase 4D,Phosphodiesterase 4D | COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F | 268.219 | 2.0469 | 64.21 | 4 | 19 | 1 | 4 | 0.921253 |
1mkd | 2.9 | 2,003 | ZAR | G | 3007 | ic50 | = | 390 | nM | -6.408935 | BindingDB | IC50=390nM | Q08499,Q08499 | Phosphodiesterase 4D,Phosphodiesterase 4D | COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F | 268.219 | 2.0469 | 64.21 | 4 | 19 | 1 | 4 | 0.921253 |
1mkd | 2.9 | 2,003 | ZAR | C | 3003 | ic50 | = | 390 | nM | -6.408935 | BindingDB | IC50=390nM | Q08499,Q08499 | Phosphodiesterase 4D,Phosphodiesterase 4D | COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F | 268.219 | 2.0469 | 64.21 | 4 | 19 | 1 | 4 | 0.921253 |
1mkd | 2.9 | 2,003 | ZAR | E | 3005 | ic50 | = | 390 | nM | -6.408935 | BindingDB | IC50=390nM | Q08499,Q08499 | Phosphodiesterase 4D,Phosphodiesterase 4D | COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F | 268.219 | 2.0469 | 64.21 | 4 | 19 | 1 | 4 | 0.921253 |
1mkd | 2.9 | 2,003 | ZAR | D | 3004 | ic50 | = | 390 | nM | -6.408935 | BindingDB | IC50=390nM | Q08499,Q08499 | Phosphodiesterase 4D,Phosphodiesterase 4D | COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F | 268.219 | 2.0469 | 64.21 | 4 | 19 | 1 | 4 | 0.921253 |
1mkd | 2.9 | 2,003 | ZAR | B | 3002 | ic50 | = | 390 | nM | -6.408935 | BindingDB | IC50=390nM | Q08499,Q08499 | Phosphodiesterase 4D,Phosphodiesterase 4D | COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F | 268.219 | 2.0469 | 64.21 | 4 | 19 | 1 | 4 | 0.921253 |
1mkd | 2.9 | 2,003 | ZAR | A | 3001 | ic50 | = | 390 | nM | -6.408935 | BindingDB | IC50=390nM | Q08499 | Phosphodiesterase 4D | COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F | 268.219 | 2.0469 | 64.21 | 4 | 19 | 1 | 4 | 0.921253 |
1mkd | 2.9 | 2,003 | ZAR | F | 3006 | ic50 | = | 390 | nM | -6.408935 | BindingDB | IC50=390nM | Q08499,Q08499 | Phosphodiesterase 4D,Phosphodiesterase 4D | COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F | 268.219 | 2.0469 | 64.21 | 4 | 19 | 1 | 4 | 0.921253 |
1mm6 | 2.15 | 2,003 | QUS | B | 501 | ic50 | = | 20 | nM | -7.69897 | MOAD | ic50=20.0nM | P19491 | GLUTAMATE RECEPTOR 2 | [NH3+][C@@H](Cn1oc(=O)[nH]c1=O)C(=O)[O-] | 189.127 | -4.51 | 135.77 | 3 | 13 | 2 | 6 | 0.493327 |
1mm6 | 2.15 | 2,003 | QUS | A | 500 | ic50 | = | 20 | nM | -7.69897 | MOAD | ic50=20.0nM | P19491 | GLUTAMATE RECEPTOR 2 | [NH3+][C@@H](Cn1oc(=O)[nH]c1=O)C(=O)[O-] | 189.127 | -4.51 | 135.77 | 3 | 13 | 2 | 6 | 0.493327 |
1mm7 | 1.65 | 2,003 | QUS | B | 802 | ic50 | = | 20 | nM | -7.69897 | MOAD | ic50=20.0nM | P19491 | GLUTAMATE RECEPTOR 2 | [NH3+][C@@H](Cn1oc(=O)[nH]c1=O)C(=O)[O-] | 189.127 | -4.51 | 135.77 | 3 | 13 | 2 | 6 | 0.493327 |
1mm7 | 1.65 | 2,003 | QUS | C | 803 | ic50 | = | 20 | nM | -7.69897 | MOAD | ic50=20.0nM | P19491 | GLUTAMATE RECEPTOR 2 | [NH3+][C@@H](Cn1oc(=O)[nH]c1=O)C(=O)[O-] | 189.127 | -4.51 | 135.77 | 3 | 13 | 2 | 6 | 0.493327 |
1mm7 | 1.65 | 2,003 | QUS | A | 801 | ic50 | = | 20 | nM | -7.69897 | MOAD | ic50=20.0nM | P19491 | GLUTAMATE RECEPTOR 2 | [NH3+][C@@H](Cn1oc(=O)[nH]c1=O)C(=O)[O-] | 189.127 | -4.51 | 135.77 | 3 | 13 | 2 | 6 | 0.493327 |
1mmp | 2.3 | 1,996 | RSS | A | 269 | ki | = | 0.85 | uM | -6.070581 | MOAD | Ki=0.85uM | P09237 | GELATINASE A | CC(C)C[C@H](CC(=O)[O-])C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O | 440.564 | 2.1611 | 103.26 | 6 | 32 | 2 | 5 | 0.718361 |
1mmp | 2.3 | 1,996 | RSS | B | 269 | ki | = | 0.85 | uM | -6.070581 | MOAD | Ki=0.85uM | P09237 | GELATINASE A | CC(C)C[C@H](CC(=O)[O-])C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O | 440.564 | 2.1611 | 103.26 | 6 | 32 | 2 | 5 | 0.718361 |
1mmq | 1.9 | 1,996 | RRS | A | 269 | ki | = | 0.03 | uM | -7.522879 | MOAD | Ki=0.03uM | P09237 | MATRILYSIN | CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O | 456.587 | 2.9166 | 112.46 | 6 | 33 | 4 | 5 | 0.395423 |
1mmr | 2.4 | 1,996 | SRS | A | 269 | ki | = | 4 | uM | -5.39794 | MOAD | Ki=4.0uM | P09237 | MATRILYSIN | [H]N=S(C)(C[C@@H](CC(C)C)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O)=N[H] | 473.687 | 4.32964 | 110.83 | 6 | 33 | 4 | 5 | 0.500604 |
1moq | 1.57 | 1,998 | GLP | A | 609 | ki | = | 0.35 | mM | -3.455932 | MOAD | Ki=0.35mM | P17169 | GLUCOSAMINE 6-PHOSPHATE SYNTHASE | [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@@H]1O | 258.143 | -5.1188 | 169.98 | 3 | 16 | 4 | 8 | 0.36387 |
1mpw | 2.34 | 2,002 | TMH | A | 1450 | kd | = | 1.1 | uM | -5.958607 | MOAD | Kd=1.1uM | P00183 | CYTOCHROME P450CAM | CC1=CC[C@@H]2C[C@H]1C2(C)C | 136.238 | 2.9987 | 0 | 0 | 10 | 0 | 0 | 0.448983 |
1mq5 | 2.1 | 2,003 | XLC | A | 500 | ki | = | 1 | nM | -9 | MOAD | Ki=1.0nM | P00742,P00742 | COAGULATION FACTOR X HEAVY CHAIN,COAGULATION FACTOR X LIGHT CHAIN | C[NH+]1CCN(Cc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)c2Cl)CC1 | 538.908 | 4.5432 | 65.88 | 6 | 34 | 3 | 4 | 0.43163 |
1mq6 | 2.1 | 2,003 | XLD | A | 500 | ki | = | 7 | pM | -11.154902 | MOAD | Ki=7.0pM | P00742,P00742 | COAGULATION FACTOR X HEAVY CHAIN,COAGULATION FACTOR X LIGHT CHAIN | COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=[NH+]CCO2)c1Cl | 569.878 | 3.5151 | 106.76 | 7 | 36 | 3 | 7 | 0.402108 |
1mqd | 1.46 | 2,003 | SHI | A | 3001 | ic50 | = | 0.17 | uM | -6.769551 | MOAD | ic50=0.17uM | P19491 | Glutamate receptor subunit 2 | [NH3+][C@@H](Cc1conc1O)C(=O)[O-] | 172.14 | -2.7169 | 114.03 | 3 | 12 | 2 | 5 | 0.513842 |
1mqd | 1.46 | 2,003 | SHI | B | 3002 | ic50 | = | 0.17 | uM | -6.769551 | MOAD | ic50=0.17uM | P19491 | Glutamate receptor subunit 2 | [NH3+][C@@H](Cc1conc1O)C(=O)[O-] | 172.14 | -2.7169 | 114.03 | 3 | 12 | 2 | 5 | 0.513842 |
1mqd | 1.46 | 2,003 | SHI | C | 3003 | ic50 | = | 0.17 | uM | -6.769551 | MOAD | ic50=0.17uM | P19491 | Glutamate receptor subunit 2 | [NH3+][C@@H](Cc1conc1O)C(=O)[O-] | 172.14 | -2.7169 | 114.03 | 3 | 12 | 2 | 5 | 0.513842 |
1mqd | 1.46 | 2,003 | SHI | D | 3004 | ic50 | = | 0.17 | uM | -6.769551 | MOAD | ic50=0.17uM | P19491 | Glutamate receptor subunit 2 | [NH3+][C@@H](Cc1conc1O)C(=O)[O-] | 172.14 | -2.7169 | 114.03 | 3 | 12 | 2 | 5 | 0.513842 |
1mqg | 2.15 | 2,003 | IWD | A | 301 | ic50 | = | 0.52 | uM | -6.283997 | MOAD | ic50=0.52uM | P19491 | glutamate receptor 2 | [NH3+][C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)[O-] | 325.062 | -3.4984 | 122.63 | 3 | 15 | 2 | 5 | 0.5599 |
1mqg | 2.15 | 2,003 | IWD | B | 302 | ic50 | = | 0.52 | uM | -6.283997 | MOAD | ic50=0.52uM | P19491 | glutamate receptor 2 | [NH3+][C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)[O-] | 325.062 | -3.4984 | 122.63 | 3 | 15 | 2 | 5 | 0.5599 |
1mqh | 1.8 | 2,003 | BWD | A | 301 | ic50 | = | 0.3 | uM | -6.522879 | MOAD | ic50=0.3uM | P19491 | glutamate receptor 2 | [NH3+][C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)[O-] | 278.062 | -3.3405 | 122.63 | 3 | 15 | 2 | 5 | 0.599555 |
1mqi | 1.35 | 2,003 | FWD | A | 401 | ic50 | = | 23.53 | nM | -7.628378 | MOAD | ic50=23.53nM | P19491 | glutamate receptor 2 | [NH3+][C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)[O-] | 217.156 | -3.9639 | 122.63 | 3 | 15 | 2 | 5 | 0.53569 |
1mqj | 1.65 | 2,003 | HWD | A | 301 | ic50 | = | 4.76 | uM | -5.322393 | MOAD | ic50=4.76uM | P19491 | glutamate receptor 2 | [NH3+][C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)[O-] | 199.166 | -4.103 | 122.63 | 3 | 14 | 2 | 5 | 0.5131 |
1mrn | 2.45 | 2,003 | T5A | A | 301 | ki | = | 30 | uM | -4.522879 | MOAD | Ki=30.0uM | P9WKE1 | Thymidylate Kinase | Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O | 886.316 | -5.02368 | 459.66 | 16 | 55 | 5 | 29 | 0.08405 |
1mrs | 2.0 | 2,003 | 5HU | A | 217 | ki | = | 110 | uM | -3.958607 | MOAD | Ki=110.0uM | P9WKE1 | THYMIDYLATE KINASE | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1CO | 336.193 | -3.4774 | 176.97 | 5 | 22 | 3 | 10 | 0.460567 |
1mrw | 2.0 | 2,003 | K57 | A | 1001 | kd | = | 0.2 | nM | -9.69897 | MOAD | Kd=0.2nM | P03367,P03367 | POL polyprotein,POL polyprotein | Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C | 527.687 | 2.99742 | 118.97 | 7 | 37 | 4 | 6 | 0.439669 |
1mrx | 2.0 | 2,003 | K57 | B | 1001 | kd | = | 55 | nM | -7.259637 | MOAD | Kd=55.0nM | P03367,P03367 | POL polyprotein,POL polyprotein | Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C | 527.687 | 2.99742 | 118.97 | 7 | 37 | 4 | 6 | 0.439669 |
1ms1 | 1.8 | 2,003 | DAN | A | 2700 | ki | = | 12,300,000 | nM | -1.910095 | BindingDB | Ki=12300000nM | Q26966 | trans-sialidase | 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 |
1ms1 | 1.8 | 2,003 | DAN | B | 2701 | ki | = | 12,300,000 | nM | -1.910095 | BindingDB | Ki=12300000nM | Q26966 | trans-sialidase | 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 |
1ms7 | 1.97 | 2,003 | SHI | A | 2001 | ic50 | = | 0.17 | uM | -6.769551 | MOAD | ic50=0.17uM | P19491 | Glutamate receptor subunit 2 | [NH3+][C@@H](Cc1conc1O)C(=O)[O-] | 172.14 | -2.7169 | 114.03 | 3 | 12 | 2 | 5 | 0.513842 |
1ms7 | 1.97 | 2,003 | SHI | B | 2002 | ic50 | = | 0.17 | uM | -6.769551 | MOAD | ic50=0.17uM | P19491 | Glutamate receptor subunit 2 | [NH3+][C@@H](Cc1conc1O)C(=O)[O-] | 172.14 | -2.7169 | 114.03 | 3 | 12 | 2 | 5 | 0.513842 |
1ms7 | 1.97 | 2,003 | SHI | C | 2003 | ic50 | = | 0.17 | uM | -6.769551 | MOAD | ic50=0.17uM | P19491 | Glutamate receptor subunit 2 | [NH3+][C@@H](Cc1conc1O)C(=O)[O-] | 172.14 | -2.7169 | 114.03 | 3 | 12 | 2 | 5 | 0.513842 |
1ms8 | 2.0 | 2,003 | DAN | A | 700 | ki | = | 12,300,000 | nM | -1.910095 | BindingDB | Ki=12300000nM | Q26966 | trans-sialidase | 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 |
1ms8 | 2.0 | 2,003 | DAN | B | 701 | ki | = | 12,300,000 | nM | -1.910095 | BindingDB | Ki=12300000nM | Q26966 | trans-sialidase | 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 |
1msm | 2.0 | 2,003 | JE2 | B | 1001 | kd | = | 33 | pM | -10.481486 | MOAD | Kd=33.0pM | P03367,P03367 | POL polyprotein,POL polyprotein | Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CSC1(C)C | 575.731 | 3.70754 | 118.97 | 9 | 41 | 4 | 6 | 0.309038 |
1msn | 2.0 | 2,003 | JE2 | B | 1001 | kd | < | 1 | nM | -9 | MOAD | Kd<1.0nM | P03367,P03367 | POL polyprotein,POL polyprotein | Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CSC1(C)C | 575.731 | 3.70754 | 118.97 | 9 | 41 | 4 | 6 | 0.309038 |
1mt6 | 2.2 | 2,002 | SAH | A | 1 | ic50 | = | 30,000 | nM | -4.522879 | BindingDB | IC50=30000nM | Q8WTS6 | SET9 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
1mtr | 1.75 | 1,996 | PI6 | B | 101 | ki | = | 4 | nM | -8.39794 | MOAD | Ki=4.0nM | P03369,P03369 | HIV-1 PROTEASE,HIV-1 PROTEASE | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)OCCCNC1=O | 597.777 | 2.0876 | 142.6 | 9 | 43 | 5 | 6 | 0.299739 |
1mtw | 1.9 | 1,997 | DX9 | A | 999 | ki | = | 190 | nM | -6.721246 | BindingDB | Ki=190nM | P00760 | TRYPSIN | CC(=[NH2+])N1CC[C@H](Oc2ccc([C@H](Cc3ccc4ccc(C(N)=[NH2+])cc4c3)C(=O)[O-])cc2)C1 | 445.543 | -0.989 | 129.8 | 7 | 33 | 3 | 3 | 0.317661 |
1mu6 | 1.99 | 2,004 | CDA | B | 248 | ki | = | 4.2 | nM | -8.376751 | MOAD | Ki=4.2nM | P00734,P00734 | THROMBIN,THROMBIN | Cc1cnc(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1ncccc1F | 432.406 | 2.00112 | 101.8 | 8 | 31 | 2 | 7 | 0.564727 |
1mu8 | 2.0 | 2,004 | CDB | B | 248 | ki | = | 1 | nM | -9 | MOAD | Ki=1.0nM | P00734,P00734 | THROMBIN,THROMBIN | Cc1ccnc(CNC(=O)Cn2c(C)cnc(NCC(F)(F)c3ccccn3)c2=O)c1F | 446.433 | 2.30954 | 101.8 | 8 | 32 | 2 | 7 | 0.550775 |
1mue | 2.0 | 2,004 | CDD | B | 248 | ki | = | 2.3 | nM | -8.638272 | MOAD | Ki=2.3nM | P00734,P00734 | THROMBIN,THROMBIN | O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1F | 467.835 | 2.1895 | 102.96 | 8 | 32 | 2 | 6 | 0.390334 |
1mx1 | 2.4 | 2,003 | THA | F | 6 | ki | >= | 100,000 | nM | -4 | BindingDB | IC50=>100000nM,Ki=>100000nM | P23141 | liver Carboxylesterase I | Nc1c2c(nc3ccccc13)CCCC2 | 198.269 | 2.6958 | 38.91 | 0 | 15 | 1 | 2 | 0.706488 |
1mx1 | 2.4 | 2,003 | THA | E | 5 | ki | >= | 100,000 | nM | -4 | BindingDB | IC50=>100000nM,Ki=>100000nM | P23141 | liver Carboxylesterase I | Nc1c2c(nc3ccccc13)CCCC2 | 198.269 | 2.6958 | 38.91 | 0 | 15 | 1 | 2 | 0.706488 |
1mx1 | 2.4 | 2,003 | THA | B | 2 | ki | >= | 100,000 | nM | -4 | BindingDB | IC50=>100000nM,Ki=>100000nM | P23141,P23141 | liver Carboxylesterase I,liver Carboxylesterase I | Nc1c2c(nc3ccccc13)CCCC2 | 198.269 | 2.6958 | 38.91 | 0 | 15 | 1 | 2 | 0.706488 |
1mx1 | 2.4 | 2,003 | THA | A | 1 | ki | >= | 100,000 | nM | -4 | BindingDB | IC50=>100000nM,Ki=>100000nM | P23141 | liver Carboxylesterase I | Nc1c2c(nc3ccccc13)CCCC2 | 198.269 | 2.6958 | 38.91 | 0 | 15 | 1 | 2 | 0.706488 |
1mx1 | 2.4 | 2,003 | THA | C | 3 | ki | >= | 100,000 | nM | -4 | BindingDB | IC50=>100000nM,Ki=>100000nM | P23141 | liver Carboxylesterase I | Nc1c2c(nc3ccccc13)CCCC2 | 198.269 | 2.6958 | 38.91 | 0 | 15 | 1 | 2 | 0.706488 |
1mx1 | 2.4 | 2,003 | THA | D | 4 | ki | >= | 100,000 | nM | -4 | BindingDB | IC50=>100000nM,Ki=>100000nM | P23141 | liver Carboxylesterase I | Nc1c2c(nc3ccccc13)CCCC2 | 198.269 | 2.6958 | 38.91 | 0 | 15 | 1 | 2 | 0.706488 |
1mxu | 1.8 | 2,003 | BWD | A | 300 | ic50 | = | 4 | uM | -5.39794 | MOAD | ic50=4.0uM | P19491 | GLUTAMATE RECEPTOR 2 | [NH3+][C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)[O-] | 278.062 | -3.3405 | 122.63 | 3 | 15 | 2 | 5 | 0.599555 |
1mxu | 1.8 | 2,003 | BWD | B | 301 | ic50 | = | 4 | uM | -5.39794 | MOAD | ic50=4.0uM | P19491 | GLUTAMATE RECEPTOR 2 | [NH3+][C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)[O-] | 278.062 | -3.3405 | 122.63 | 3 | 15 | 2 | 5 | 0.599555 |
1mxu | 1.8 | 2,003 | BWD | C | 302 | ic50 | = | 4 | uM | -5.39794 | MOAD | ic50=4.0uM | P19491 | GLUTAMATE RECEPTOR 2 | [NH3+][C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)[O-] | 278.062 | -3.3405 | 122.63 | 3 | 15 | 2 | 5 | 0.599555 |
1my2 | 1.8 | 2,003 | AMQ | A | 602 | ki | = | 17 | nM | -7.769551 | BindingDB | Ki=17nM | P19491 | GLUTAMATE RECEPTOR 2 | Cc1onc(O)c1C[C@H]([NH3+])C(=O)[O-] | 186.167 | -2.40848 | 114.03 | 3 | 13 | 2 | 5 | 0.54537 |
1my2 | 1.8 | 2,003 | AMQ | B | 603 | ki | = | 17 | nM | -7.769551 | BindingDB | Ki=17nM | P19491 | GLUTAMATE RECEPTOR 2 | Cc1onc(O)c1C[C@H]([NH3+])C(=O)[O-] | 186.167 | -2.40848 | 114.03 | 3 | 13 | 2 | 5 | 0.54537 |
1my2 | 1.8 | 2,003 | AMQ | C | 601 | ki | = | 17 | nM | -7.769551 | BindingDB | Ki=17nM | P19491 | GLUTAMATE RECEPTOR 2 | Cc1onc(O)c1C[C@H]([NH3+])C(=O)[O-] | 186.167 | -2.40848 | 114.03 | 3 | 13 | 2 | 5 | 0.54537 |
1my3 | 1.75 | 2,003 | BWD | C | 802 | ki | = | 61 | nM | -7.21467 | BindingDB | Ki=61nM | P19491 | GLUTAMATE RECEPTOR 2 | [NH3+][C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)[O-] | 278.062 | -3.3405 | 122.63 | 3 | 15 | 2 | 5 | 0.599555 |
1my3 | 1.75 | 2,003 | BWD | A | 800 | ki | = | 61 | nM | -7.21467 | BindingDB | Ki=61nM | P19491 | GLUTAMATE RECEPTOR 2 | [NH3+][C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)[O-] | 278.062 | -3.3405 | 122.63 | 3 | 15 | 2 | 5 | 0.599555 |
1my3 | 1.75 | 2,003 | BWD | B | 801 | ki | = | 61 | nM | -7.21467 | BindingDB | Ki=61nM | P19491 | GLUTAMATE RECEPTOR 2 | [NH3+][C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)[O-] | 278.062 | -3.3405 | 122.63 | 3 | 15 | 2 | 5 | 0.599555 |
1my4 | 1.9 | 2,003 | IWD | C | 603 | ki | = | 105 | nM | -6.978811 | BindingDB | Ki=105nM | P19491 | GLUTAMATE RECEPTOR 2 | [NH3+][C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)[O-] | 325.062 | -3.4984 | 122.63 | 3 | 15 | 2 | 5 | 0.5599 |
1my4 | 1.9 | 2,003 | IWD | A | 601 | ki | = | 105 | nM | -6.978811 | BindingDB | Ki=105nM | P19491 | GLUTAMATE RECEPTOR 2 | [NH3+][C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)[O-] | 325.062 | -3.4984 | 122.63 | 3 | 15 | 2 | 5 | 0.5599 |
1my4 | 1.9 | 2,003 | IWD | B | 602 | ki | = | 105 | nM | -6.978811 | BindingDB | Ki=105nM | P19491 | GLUTAMATE RECEPTOR 2 | [NH3+][C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)[O-] | 325.062 | -3.4984 | 122.63 | 3 | 15 | 2 | 5 | 0.5599 |
1mzc | 2.0 | 2,003 | BNE | B | 1003 | ic50 | = | 0.06 | nM | -10.221849 | MOAD | ic50=0.06nM | P49354,P49356 | Protein Farnesyltransferase alpha Subunit,Protein Farnesyltransferase beta Subunit | CC[C@@]1(c2cccc(Oc3cc([C@](C)([NH3+])c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O | 472.613 | 3.87958 | 98.79 | 6 | 35 | 1 | 5 | 0.5885 |
1mzs | 2.1 | 2,002 | 669 | A | 350 | ic50 | = | 7 | uM | -5.154902 | MOAD | ic50=7.0uM | P0A6R0 | 3-oxoacyl-[acyl-carrier-protein] synthase III | O=C([O-])CCCCCn1c(C(=O)[O-])cc2cc(OCc3c(Cl)cccc3Cl)ccc21 | 448.302 | 3.2009 | 94.42 | 10 | 30 | 0 | 6 | 0.444296 |
1n0h | 2.8 | 2,003 | CIE | A | 695 | ki | = | 3.3 | nM | -8.481486 | BindingDB | Ki=3.3nM | P07342,P07342 | Acetolactate synthase,Acetolactate synthase | CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(OC)n1 | 414.827 | 1.8257 | 136.58 | 6 | 27 | 2 | 8 | 0.539087 |
1n0h | 2.8 | 2,003 | CIE | B | 1695 | ki | = | 3.3 | nM | -8.481486 | BindingDB | Ki=3.3nM | P07342,P07342 | Acetolactate synthase,Acetolactate synthase | CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(OC)n1 | 414.827 | 1.8257 | 136.58 | 6 | 27 | 2 | 8 | 0.539087 |
1n0s | 2.0 | 2,003 | FLU | A | 500 | kd | = | 35.2 | nM | -7.453457 | MOAD | Kd=35.2nM | P09464,P09464 | Bilin-binding protein,Bilin-binding protein | O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 | 331.303 | 2.6339 | 90.57 | 2 | 25 | 1 | 5 | 0.57026 |
1n0s | 2.0 | 2,003 | FLU | B | 501 | kd | = | 35.2 | nM | -7.453457 | MOAD | Kd=35.2nM | P09464,P09464 | Bilin-binding protein,Bilin-binding protein | O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 | 331.303 | 2.6339 | 90.57 | 2 | 25 | 1 | 5 | 0.57026 |
1n0t | 2.1 | 2,003 | AT1 | A | 264 | ic50 | = | 12.2 | uM | -4.91364 | MOAD | ic50=12.2uM | P19491 | Glutamate receptor 2 | CC(C)(C)c1onc(OCP(=O)([O-])[O-])c1C[C@H]([NH3+])C(=O)[O-] | 320.238 | -2.875 | 166.22 | 6 | 21 | 1 | 8 | 0.545485 |
1n0t | 2.1 | 2,003 | AT1 | B | 265 | ic50 | = | 12.2 | uM | -4.91364 | MOAD | ic50=12.2uM | P19491 | Glutamate receptor 2 | CC(C)(C)c1onc(OCP(=O)([O-])[O-])c1C[C@H]([NH3+])C(=O)[O-] | 320.238 | -2.875 | 166.22 | 6 | 21 | 1 | 8 | 0.545485 |
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