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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6m4w | 3.11 | 2,020 | RAP | E | 201 | kd | = | 0.6 | nM | -9.221849 | BindingDB | IC50=>10000nM,Kd=0.600000nM | P42345,P62942 | Serine/threonine-protein kinase mTOR,Peptidyl-prolyl cis-trans isomerase FKBP1A | CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C | 914.187 | 6.1806 | 195.43 | 6 | 65 | 3 | 13 | 0.155511 |
6m4w | 3.11 | 2,020 | RAP | F | 201 | kd | = | 0.6 | nM | -9.221849 | BindingDB | IC50=>10000nM,Kd=0.600000nM | P42345,P62942 | Serine/threonine-protein kinase mTOR,Peptidyl-prolyl cis-trans isomerase FKBP1A | CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C | 914.187 | 6.1806 | 195.43 | 6 | 65 | 3 | 13 | 0.155511 |
6m7i | 1.701 | 2,019 | J84 | A | 303 | ki | = | 386 | uM | -3.413413 | MOAD | Ki=386.0uM | Q9F663 | Carbapenem-hydrolyzing beta-lactamase KPC | Nc1c(-c2nnn[nH]2)cnn1-c1ccc(Cl)cc1Cl | 296.121 | 1.9414 | 98.3 | 2 | 19 | 2 | 6 | 0.752672 |
6m7i | 1.701 | 2,019 | J84 | A | 302 | ki | = | 386 | uM | -3.413413 | MOAD | Ki=386.0uM | Q9F663 | Carbapenem-hydrolyzing beta-lactamase KPC | Nc1c(-c2nnn[nH]2)cnn1-c1ccc(Cl)cc1Cl | 296.121 | 1.9414 | 98.3 | 2 | 19 | 2 | 6 | 0.752672 |
6m7i | 1.701 | 2,019 | J84 | A | 304 | ki | = | 386 | uM | -3.413413 | MOAD | Ki=386.0uM | Q9F663 | Carbapenem-hydrolyzing beta-lactamase KPC | Nc1c(-c2nnn[nH]2)cnn1-c1ccc(Cl)cc1Cl | 296.121 | 1.9414 | 98.3 | 2 | 19 | 2 | 6 | 0.752672 |
6m7i | 1.701 | 2,019 | J84 | A | 301 | ki | = | 386 | uM | -3.413413 | MOAD | Ki=386.0uM | Q9F663 | Carbapenem-hydrolyzing beta-lactamase KPC | Nc1c(-c2nnn[nH]2)cnn1-c1ccc(Cl)cc1Cl | 296.121 | 1.9414 | 98.3 | 2 | 19 | 2 | 6 | 0.752672 |
6m88 | 1.9 | 2,019 | MYC | A | 501 | ic50 | = | 1.1 | uM | -5.958607 | MOAD | ic50=1.1uM | Q8NFU5 | Inositol polyphosphate multikinase,Inositol polyphosphate multikinase | O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 | 318.237 | 1.6936 | 151.59 | 1 | 23 | 6 | 8 | 0.37075 |
6m89 | 1.85 | 2,019 | QUE | A | 1001 | ic50 | = | 2.3 | uM | -5.638272 | MOAD | ic50=2.3uM | Q8NFU5 | Inositol polyphosphate multikinase,Inositol polyphosphate multikinase | O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | 302.238 | 1.988 | 131.36 | 1 | 22 | 5 | 7 | 0.43419 |
6m8a | 1.75 | 2,019 | LU2 | A | 501 | ic50 | = | 5.5 | uM | -5.259637 | MOAD | ic50=5.5uM | Q8NFU5 | Inositol polyphosphate multikinase,Inositol polyphosphate multikinase | O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | 286.239 | 2.2824 | 111.13 | 1 | 21 | 4 | 6 | 0.510622 |
6m8b | 1.8 | 2,019 | KMP | A | 501 | ic50 | = | 4.4 | uM | -5.356547 | MOAD | ic50=4.4uM | Q8NFU5 | Inositol polyphosphate multikinase,Inositol polyphosphate multikinase | O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 | 286.239 | 2.2824 | 111.13 | 1 | 21 | 4 | 6 | 0.545851 |
6m8c | 1.8 | 2,019 | IRH | A | 501 | ic50 | = | 2.2 | uM | -5.657577 | MOAD | ic50=2.2uM | Q8NFU5 | Inositol polyphosphate multikinase,Inositol polyphosphate multikinase | COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O | 316.265 | 2.291 | 120.36 | 2 | 23 | 4 | 7 | 0.572139 |
6m8d | 2.0 | 2,019 | J8D | A | 501 | ic50 | = | 7.2 | uM | -5.142668 | MOAD | ic50=7.2uM | Q8NFU5 | Inositol polyphosphate multikinase,Inositol polyphosphate multikinase | COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O | 300.266 | 2.5854 | 100.13 | 2 | 22 | 3 | 6 | 0.672311 |
6m8e | 2.0 | 2,019 | J8G | A | 501 | ic50 | = | 14 | uM | -4.853872 | MOAD | ic50=14.0uM | Q8NFU5 | Inositol polyphosphate multikinase,Inositol polyphosphate multikinase | COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1 | 316.265 | 2.291 | 120.36 | 2 | 23 | 4 | 7 | 0.535213 |
6m95 | 1.8 | 2,019 | J8S | A | 501 | ic50 | = | 140 | nM | -6.853872 | MOAD | ic50=140.0nM | Q16539 | Mitogen-activated protein kinase 14 | COc1cc(SC)ccc1C(=O)N1CCC(Cc2ccccc2)CC1 | 355.503 | 4.512 | 29.54 | 5 | 25 | 0 | 3 | 0.739098 |
6m9b | 1.548 | 2,019 | BTN | A | 201 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629 | Streptavidin,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 |
6m9b | 1.548 | 2,019 | BTN | B | 201 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629 | Streptavidin,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 |
6m9b | 1.548 | 2,019 | BTN | C | 201 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629 | Streptavidin,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 |
6m9b | 1.548 | 2,019 | BTN | D | 201 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629 | Streptavidin,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 |
6m9l | 2.45 | 2,019 | J9G | A | 501 | ic50 | = | 29 | nM | -7.537602 | MOAD | ic50=29.0nM | Q16539 | Mitogen-activated protein kinase 14 | O=c1[nH]c2cc(Nc3ccc(F)cc3F)cnc2n1Cc1ccccc1 | 352.344 | 3.7947 | 62.71 | 4 | 26 | 2 | 4 | 0.587288 |
6ma2 | 2.1 | 2,018 | J9S | A | 1101 | kd | = | 4.1 | uM | -5.387216 | MOAD | Kd=4.1uM | O15294,P51610 | UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit,Host Cell Factor 1 peptide | COc1ccccc1[C@H](NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)C(=O)N(CC(=O)[O-])Cc1cccs1 | 540.599 | 1.3965 | 148.7 | 10 | 37 | 2 | 8 | 0.308796 |
6ma3 | 2.0 | 2,018 | JAJ | A | 1101 | kd | = | 0.005 | uM | -8.30103 | MOAD | Kd=0.005uM | O15294,P51610 | UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit,Host Cell Factor 1 peptide | O=C([O-])CCCOc1ccccc1[C@@H](NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)C(=O)N(CC(=O)[O-])Cc1cccs1 | 611.654 | 0.2968 | 188.83 | 14 | 42 | 2 | 10 | 0.188958 |
6ma4 | 2.0 | 2,018 | JA7 | A | 1101 | kd | = | 0.045 | uM | -7.346787 | MOAD | Kd=0.045uM | O15294,P51610 | UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit,Host Cell Factor 1 peptide | O=C([O-])CCCCOc1ccccc1[C@@H](NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)C(=O)N(CC(=O)[O-])Cc1cccs1 | 625.681 | 0.6869 | 188.83 | 15 | 43 | 2 | 10 | 0.17911 |
6ma5 | 2.0 | 2,018 | J9V | A | 1101 | kd | ~ | 140 | nM | -6.853872 | MOAD | Kd~140.0nM | O15294,P51610 | UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit,Host Cell Factor 1 peptide | COc1ccccc1[C@@H](NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)C(=O)N(CC(=O)[O-])Cc1cccs1 | 540.599 | 1.3965 | 148.7 | 10 | 37 | 2 | 8 | 0.308796 |
6ma8 | 1.83 | 2,019 | PMF | A | 604 | kd | = | 2,650 | uM | -2.576754 | MOAD | Kd=2650.0uM | P08684 | Cytochrome P450 3A4 | O=S(=O)(F)Cc1ccccc1 | 174.196 | 1.4859 | 34.14 | 2 | 11 | 0 | 2 | 0.63633 |
6mae | 1.8 | 2,019 | JBA | A | 301 | kd | = | 0.065 | nM | -10.187087 | MOAD | Kd=0.065nM | P47205 | UDP-3-O-acyl-N-acetylglucosamine deacetylase | C[C@@](C[C@H]1CN(c2ccc(C#CC3CC3)cc2)C(=O)O1)(C(=O)NO)S(C)(=O)=O | 406.46 | 1.4721 | 113.01 | 5 | 28 | 2 | 6 | 0.434989 |
6max | 1.42 | 2,019 | 9TF | A | 203 | ki | = | 1.9 | uM | -5.721246 | MOAD | Ki=1.9uM | Q9X1H4 | Ribonuclease P protein component | O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21 | 256.213 | 1.5788 | 94.83 | 0 | 19 | 3 | 5 | 0.419014 |
6mby | 1.496 | 2,019 | FER | A | 302 | ki | = | 2,400 | nM | -5.619789 | BindingDB | Ki=2400nM,IC50=6440nM | P00918 | Carbonic anhydrase 2 | COc1cc(/C=C/C(=O)[O-])ccc1O | 193.178 | 0.1639 | 69.59 | 3 | 14 | 1 | 4 | 0.694213 |
6mck | 3.77 | 2,019 | JDP | A | 900 | ki | = | 26 | nM | -7.585027 | BindingDB | IC50=1030nM,Ki=26nM | P55072,P55072 | Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase | Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2 | 413.481 | 3.51262 | 95.06 | 5 | 31 | 2 | 6 | 0.522051 |
6mck | 3.77 | 2,019 | JDP | B | 900 | ki | = | 26 | nM | -7.585027 | BindingDB | IC50=1030nM,Ki=26nM | P55072,P55072 | Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase | Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2 | 413.481 | 3.51262 | 95.06 | 5 | 31 | 2 | 6 | 0.522051 |
6mck | 3.77 | 2,019 | JDP | C | 900 | ki | = | 26 | nM | -7.585027 | BindingDB | IC50=1030nM,Ki=26nM | P55072,P55072 | Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase | Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2 | 413.481 | 3.51262 | 95.06 | 5 | 31 | 2 | 6 | 0.522051 |
6mck | 3.77 | 2,019 | JDP | D | 900 | ki | = | 26 | nM | -7.585027 | BindingDB | IC50=1030nM,Ki=26nM | P55072,P55072 | Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase | Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2 | 413.481 | 3.51262 | 95.06 | 5 | 31 | 2 | 6 | 0.522051 |
6mck | 3.77 | 2,019 | JDP | E | 900 | ki | = | 26 | nM | -7.585027 | BindingDB | IC50=1030nM,Ki=26nM | P55072,P55072 | Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase | Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2 | 413.481 | 3.51262 | 95.06 | 5 | 31 | 2 | 6 | 0.522051 |
6mck | 3.77 | 2,019 | JDP | F | 900 | ki | = | 26 | nM | -7.585027 | BindingDB | IC50=1030nM,Ki=26nM | P55072,P55072 | Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase | Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2 | 413.481 | 3.51262 | 95.06 | 5 | 31 | 2 | 6 | 0.522051 |
6mck | 3.77 | 2,019 | JDP | G | 900 | ki | = | 26 | nM | -7.585027 | BindingDB | IC50=1030nM,Ki=26nM | P55072,P55072 | Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase | Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2 | 413.481 | 3.51262 | 95.06 | 5 | 31 | 2 | 6 | 0.522051 |
6mck | 3.77 | 2,019 | JDP | H | 900 | ki | = | 26 | nM | -7.585027 | BindingDB | IC50=1030nM,Ki=26nM | P55072,P55072 | Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase | Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2 | 413.481 | 3.51262 | 95.06 | 5 | 31 | 2 | 6 | 0.522051 |
6mck | 3.77 | 2,019 | JDP | I | 900 | ki | = | 26 | nM | -7.585027 | BindingDB | IC50=1030nM,Ki=26nM | P55072,P55072 | Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase | Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2 | 413.481 | 3.51262 | 95.06 | 5 | 31 | 2 | 6 | 0.522051 |
6mck | 3.77 | 2,019 | JDP | J | 900 | ki | = | 26 | nM | -7.585027 | BindingDB | IC50=1030nM,Ki=26nM | P55072,P55072 | Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase | Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2 | 413.481 | 3.51262 | 95.06 | 5 | 31 | 2 | 6 | 0.522051 |
6mck | 3.77 | 2,019 | JDP | K | 900 | ki | = | 26 | nM | -7.585027 | BindingDB | IC50=1030nM,Ki=26nM | P55072,P55072 | Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase | Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2 | 413.481 | 3.51262 | 95.06 | 5 | 31 | 2 | 6 | 0.522051 |
6mck | 3.77 | 2,019 | JDP | L | 900 | ki | = | 26 | nM | -7.585027 | BindingDB | IC50=1030nM,Ki=26nM | P55072,P55072 | Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase | Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2 | 413.481 | 3.51262 | 95.06 | 5 | 31 | 2 | 6 | 0.522051 |
6mcz | 2.1 | 2,019 | ACD | A | 501 | ic50 | = | 1,600 | nM | -5.79588 | BindingDB | IC50=1600nM | P37231 | Peroxisome proliferator-activated receptor gamma | CCCCC/C=C/C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] | 303.466 | 4.882 | 40.13 | 14 | 22 | 0 | 2 | 0.338699 |
6mcz | 2.1 | 2,019 | ACD | B | 501 | ic50 | = | 1,600 | nM | -5.79588 | BindingDB | IC50=1600nM | P37231 | Peroxisome proliferator-activated receptor gamma | CCCCC/C=C/C/C=C/C/C=C\C/C=C/CCCC(=O)[O-] | 303.466 | 4.882 | 40.13 | 14 | 22 | 0 | 2 | 0.338699 |
6md2 | 2.2 | 2,019 | ACD | A | 502 | ic50 | = | 1,600 | nM | -5.79588 | BindingDB | IC50=1600nM | P37231 | Peroxisome proliferator-activated receptor gamma | CCCCC/C=C/C/C=C\C/C=C/C/C=C/CCCC(=O)[O-] | 303.466 | 4.882 | 40.13 | 14 | 22 | 0 | 2 | 0.338699 |
6md2 | 2.2 | 2,019 | ACD | B | 502 | ic50 | = | 1,600 | nM | -5.79588 | BindingDB | IC50=1600nM | P37231 | Peroxisome proliferator-activated receptor gamma | CCCCC/C=C/C/C=C\C/C=C\C/C=C/CCCC(=O)[O-] | 303.466 | 4.882 | 40.13 | 14 | 22 | 0 | 2 | 0.338699 |
6md4 | 2.24 | 2,019 | BRL | A | 501 | kd | = | 0.145 | nM | -9.838632 | BindingDB | EC50=40nM,IC50=1.000000nM,Ki=8nM,Kd=0.145000nM | P37231 | Peroxisome proliferator-activated receptor gamma | CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccn1 | 357.435 | 2.4909 | 71.53 | 7 | 25 | 1 | 6 | 0.820855 |
6md7 | 1.96 | 2,019 | JE1 | A | 601 | ic50 | = | 0.181 | uM | -6.742321 | MOAD | ic50=0.181uM | Q06124 | Tyrosine-protein phosphatase non-receptor type 11 | CC1(C[NH3+])CCN(c2ncc(Sc3cccnc3C(F)(F)F)c(=O)[nH]2)CC1 | 400.45 | 2.1833 | 89.52 | 4 | 27 | 2 | 5 | 0.821246 |
6md7 | 1.96 | 2,019 | JE1 | B | 601 | ic50 | = | 0.181 | uM | -6.742321 | MOAD | ic50=0.181uM | Q06124 | Tyrosine-protein phosphatase non-receptor type 11 | CC1(C[NH3+])CCN(c2ncc(Sc3cccnc3C(F)(F)F)c(=O)[nH]2)CC1 | 400.45 | 2.1833 | 89.52 | 4 | 27 | 2 | 5 | 0.821246 |
6md8 | 1.4 | 2,019 | J84 | A | 602 | ki | = | 4,200 | uM | -2.376751 | MOAD | Ki=4200.0uM | Q9L5C7 | Beta-lactamase CTX-M-14 | Nc1c(-c2nnn[nH]2)cnn1-c1ccc(Cl)cc1Cl | 296.121 | 1.9414 | 98.3 | 2 | 19 | 2 | 6 | 0.752672 |
6md8 | 1.4 | 2,019 | J84 | A | 601 | ki | = | 4,200 | uM | -2.376751 | MOAD | Ki=4200.0uM | Q9L5C7,Q9L5C7 | Beta-lactamase CTX-M-14,Beta-lactamase CTX-M-14 | Nc1c(-c2nnn[nH]2)cnn1-c1ccc(Cl)cc1Cl | 296.121 | 1.9414 | 98.3 | 2 | 19 | 2 | 6 | 0.752672 |
6md8 | 1.4 | 2,019 | J84 | B | 301 | ki | = | 4,200 | uM | -2.376751 | MOAD | Ki=4200.0uM | Q9L5C7,Q9L5C7 | Beta-lactamase CTX-M-14,Beta-lactamase CTX-M-14 | Nc1c(-c2nnn[nH]2)cnn1-c1ccc(Cl)cc1Cl | 296.121 | 1.9414 | 98.3 | 2 | 19 | 2 | 6 | 0.752672 |
6mdb | 2.34 | 2,019 | JE4 | A | 601 | ic50 | = | 0.064 | uM | -7.19382 | MOAD | ic50=0.064uM | Q06124 | Tyrosine-protein phosphatase non-receptor type 11 | Cn1c(N2CCC(C)([NH3+])CC2)nc2[nH]nc(-c3cccc(Cl)c3Cl)c2c1=O | 408.313 | 2.2312 | 94.45 | 2 | 27 | 2 | 5 | 0.68012 |
6mdb | 2.34 | 2,019 | JE4 | B | 601 | ic50 | = | 0.064 | uM | -7.19382 | MOAD | ic50=0.064uM | Q06124 | Tyrosine-protein phosphatase non-receptor type 11 | Cn1c(N2CCC(C)([NH3+])CC2)nc2[nH]nc(-c3cccc(Cl)c3Cl)c2c1=O | 408.313 | 2.2312 | 94.45 | 2 | 27 | 2 | 5 | 0.68012 |
6mdc | 2.14 | 2,019 | JEA | A | 601 | ic50 | = | 0.036 | uM | -7.443697 | MOAD | ic50=0.036uM | Q06124 | Tyrosine-protein phosphatase non-receptor type 11 | C[C@@H]1OCC2(CCN(c3nc4n[nH]c(-c5ccnc(NC6CC6)c5Cl)c4c(=O)n3C)CC2)[C@@H]1[NH3+] | 486 | 1.5621 | 128.6 | 4 | 34 | 3 | 8 | 0.511101 |
6mdc | 2.14 | 2,019 | JEA | B | 601 | ic50 | = | 0.036 | uM | -7.443697 | MOAD | ic50=0.036uM | Q06124 | Tyrosine-protein phosphatase non-receptor type 11 | C[C@@H]1OCC2(CCN(c3nc4n[nH]c(-c5ccnc(NC6CC6)c5Cl)c4c(=O)n3C)CC2)[C@@H]1[NH3+] | 486 | 1.5621 | 128.6 | 4 | 34 | 3 | 8 | 0.511101 |
6mdd | 2.05 | 2,019 | JE7 | A | 601 | ic50 | = | 47 | uM | -4.327902 | MOAD | ic50=47.0uM | Q06124 | Tyrosine-protein phosphatase non-receptor type 11 | Nc1nc2ccc(Sc3cccc(Cl)c3Cl)nc2[nH]1 | 311.197 | 3.9981 | 67.59 | 2 | 19 | 2 | 4 | 0.750459 |
6mdd | 2.05 | 2,019 | JE7 | B | 601 | ic50 | = | 47 | uM | -4.327902 | MOAD | ic50=47.0uM | Q06124 | Tyrosine-protein phosphatase non-receptor type 11 | Nc1nc2ccc(Sc3cccc(Cl)c3Cl)nc2[nH]1 | 311.197 | 3.9981 | 67.59 | 2 | 19 | 2 | 4 | 0.750459 |
6mdu | 1.15 | 2,019 | N1G | A | 303 | ki | = | 56 | uM | -4.251812 | MOAD | Ki=56.0uM | C7C422 | Metallo-beta-lactamase type 2 | O=C(Nc1nnn[nH]1)c1cc(-c2ccccc2)n(-c2ccccc2)n1 | 331.339 | 2.3047 | 101.38 | 4 | 25 | 2 | 6 | 0.597339 |
6mey | 1.42 | 2,019 | O5E | A | 302 | ki | = | 479 | uM | -3.319664 | MOAD | Ki=479.0uM | Q9F663 | Carbapenem-hydrolyzing beta-lactamase KPC | O=C(Nc1nnn[nH]1)[C@H](Nc1ccccc1)c1ccccc1 | 294.318 | 1.9916 | 95.59 | 5 | 22 | 3 | 5 | 0.668557 |
6mey | 1.42 | 2,019 | O5E | A | 303 | ki | = | 479 | uM | -3.319664 | MOAD | Ki=479.0uM | Q9F663 | Carbapenem-hydrolyzing beta-lactamase KPC | O=C(Nc1nnn[nH]1)[C@H](Nc1ccccc1)c1ccccc1 | 294.318 | 1.9916 | 95.59 | 5 | 22 | 3 | 5 | 0.668557 |
6mey | 1.42 | 2,019 | O5E | A | 301 | ki | = | 479 | uM | -3.319664 | MOAD | Ki=479.0uM | Q9F663 | Carbapenem-hydrolyzing beta-lactamase KPC | O=C(Nc1nnn[nH]1)[C@H](Nc1ccccc1)c1ccccc1 | 294.318 | 1.9916 | 95.59 | 5 | 22 | 3 | 5 | 0.668557 |
6mfl | 1.9 | 2,018 | OPV | A | 402 | kd | = | 160 | nM | -6.79588 | MOAD | Kd=160.0nM | Q76HK0 | Siderophore Binding Protein BauB | C[C@@H]1ON(CCc2c[nH]cn2)C(=O)[C@H]1NC(=O)c1cccc(O)c1O | 346.343 | 0.3243 | 127.78 | 5 | 25 | 4 | 6 | 0.577591 |
6mfl | 1.9 | 2,018 | OPV | B | 402 | kd | = | 160 | nM | -6.79588 | MOAD | Kd=160.0nM | Q76HK0 | Siderophore Binding Protein BauB | C[C@@H]1ON(CCc2c[nH]cn2)C(=O)[C@H]1NC(=O)c1cccc(O)c1O | 346.343 | 0.3243 | 127.78 | 5 | 25 | 4 | 6 | 0.577591 |
6mg5 | 1.8 | 2,019 | 6ZW | B | 302 | kd | = | 20.3 | uM | -4.692504 | MOAD | Kd=20.3uM | null | null | CCN(CC)c1ccc2c(C)cc(=O)oc2c1 | 231.295 | 2.94762 | 33.45 | 3 | 17 | 0 | 3 | 0.761405 |
6mh1 | 1.6 | 2,019 | JQP | A | 201 | ic50 | = | 1.7 | uM | -5.769551 | MOAD | ic50=1.7uM | O60885 | Bromodomain-containing protein 4 | Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CC[NH2+]CC3)n2)c1 | 443.55 | 4.40494 | 72.24 | 5 | 33 | 2 | 5 | 0.479459 |
6mh1 | 1.6 | 2,019 | JQP | B | 201 | ic50 | = | 1.7 | uM | -5.769551 | MOAD | ic50=1.7uM | O60885 | Bromodomain-containing protein 4 | Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CC[NH2+]CC3)n2)c1 | 443.55 | 4.40494 | 72.24 | 5 | 33 | 2 | 5 | 0.479459 |
6mh7 | 1.74 | 2,019 | JQY | A | 201 | ic50 | = | 1.3 | uM | -5.886057 | MOAD | ic50=1.3uM | O60885 | Bromodomain-containing protein 4 | Cc1ccc(Nc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CC[NH2+]CC3)n2)cc1C | 443.55 | 4.40494 | 72.24 | 5 | 33 | 2 | 5 | 0.479459 |
6mh7 | 1.74 | 2,019 | JQY | B | 201 | ic50 | = | 1.3 | uM | -5.886057 | MOAD | ic50=1.3uM | O60885 | Bromodomain-containing protein 4 | Cc1ccc(Nc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CC[NH2+]CC3)n2)cc1C | 443.55 | 4.40494 | 72.24 | 5 | 33 | 2 | 5 | 0.479459 |
6mjf | 2.198 | 2,018 | SAH | A | 500 | kd | = | 6.88 | uM | -5.162412 | MOAD | Kd=6.88uM | A0A4S8L4Q5,A0A4S8L4Q5 | dbOphM,dbOphM | 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 |
6mjf | 2.198 | 2,018 | SAH | B | 500 | kd | = | 6.88 | uM | -5.162412 | MOAD | Kd=6.88uM | A0A4S8L4Q5,A0A4S8L4Q5 | dbOphM,dbOphM | 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 |
6mjf | 2.198 | 2,018 | SAH | C | 500 | kd | = | 6.88 | uM | -5.162412 | MOAD | Kd=6.88uM | A0A4S8L4Q5,A0A4S8L4Q5 | dbOphM,dbOphM | 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 |
6mjf | 2.198 | 2,018 | SAH | D | 500 | kd | = | 6.88 | uM | -5.162412 | MOAD | Kd=6.88uM | A0A4S8L4Q5,A0A4S8L4Q5 | dbOphM,dbOphM | 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 |
6mjf | 2.198 | 2,018 | SAH | F | 500 | kd | = | 6.88 | uM | -5.162412 | MOAD | Kd=6.88uM | A0A4S8L4Q5,A0A4S8L4Q5 | dbOphM,dbOphM | 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 |
6mju | 2.45 | 2,019 | JUM | A | 601 | ic50 | = | 0.0275 | uM | -7.560667 | MOAD | ic50=0.0275uM | Q8N884 | Cyclic GMP-AMP synthase | O=C(CO)N1CCc2[nH]c3c(Cl)c(Cl)cc(-c4cn[nH]c4)c3c2C1 | 365.22 | 2.7418 | 85.01 | 2 | 24 | 3 | 3 | 0.652934 |
6mjw | 2.405 | 2,019 | JUJ | A | 602 | ic50 | = | 0.0102 | uM | -7.9914 | MOAD | ic50=0.0102uM | Q8N884 | Cyclic GMP-AMP synthase | Nc1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)cn1 | 391.258 | 2.9959 | 95.24 | 2 | 26 | 3 | 4 | 0.626013 |
6mku | 1.727 | 2,019 | ARG | E | 301 | kd | = | 70 | nM | -7.154902 | MOAD | Kd=70.0nM | P02911 | Lysine/arginine/ornithine-binding periplasmic protein | NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] | 175.212 | -5.2096 | 131.41 | 5 | 12 | 4 | 2 | 0.188746 |
6mkw | 2.32 | 2,019 | HIS | A | 301 | kd | = | 17 | uM | -4.769551 | MOAD | Kd=17.0uM | P02911 | Lysine/arginine/ornithine transport protein | [NH3+][C@@H](Cc1c[nH]cn1)C(=O)[O-] | 155.157 | -2.6874 | 96.45 | 3 | 11 | 2 | 3 | 0.49717 |
6ml9 | 1.687 | 2,019 | ARG | E | 301 | kd | = | 5 | uM | -5.30103 | MOAD | Kd=5.0uM | P02911 | Lysine/arginine/ornithine-binding periplasmic protein | NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] | 175.212 | -5.2096 | 131.41 | 5 | 12 | 4 | 2 | 0.188746 |
6mla | 1.582 | 2,019 | ARG | E | 301 | kd | = | 42 | uM | -4.376751 | MOAD | Kd=42.0uM | P02911 | Lysine/arginine/ornithine-binding periplasmic protein | NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] | 175.212 | -5.2096 | 131.41 | 5 | 12 | 4 | 2 | 0.188746 |
6mlf | 1.75 | 2,019 | JV4 | A | 501 | ki | = | 53 | uM | -4.275724 | MOAD | Ki=53.0uM | Q8PGN7 | Phosphoglucomutase | O=P([O-])([O-])O[C@H]1O[C@H](CF)[C@@H](O)[C@H](O)[C@H]1O | 260.11 | -3.3912 | 142.34 | 3 | 16 | 3 | 8 | 0.445639 |
6mlg | 1.892 | 2,019 | ARG | E | 301 | kd | = | 9 | uM | -5.045757 | MOAD | Kd=9.0uM | P02911 | Lysine/arginine/ornithine-binding periplasmic protein | NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] | 175.212 | -5.2096 | 131.41 | 5 | 12 | 4 | 2 | 0.188746 |
6mlh | 1.65 | 2,019 | GPM | A | 501 | ki | = | 213 | uM | -3.67162 | MOAD | Ki=213.0uM | Q8PGN7 | Phosphoglucomutase | O=P([O-])([O-])C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 256.147 | -4.2575 | 153.34 | 3 | 16 | 4 | 8 | 0.370024 |
6mli | 1.883 | 2,019 | HIS | E | 301 | kd | = | 3,700 | uM | -2.431798 | MOAD | Kd=3700.0uM | P02911 | Lysine/arginine/ornithine-binding periplasmic protein | [NH3+][C@@H](Cc1c[nH]cn1)C(=O)[O-] | 155.157 | -2.6874 | 96.45 | 3 | 11 | 2 | 3 | 0.49717 |
6mlj | 1.6 | 2,019 | ARG | A | 301 | kd | = | 55 | nM | -7.259637 | MOAD | Kd=55.0nM | P02911 | Lysine/arginine/ornithine transport protein | NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] | 175.212 | -5.2096 | 131.41 | 5 | 12 | 4 | 2 | 0.188746 |
6mlj | 1.6 | 2,019 | ARG | B | 301 | kd | = | 55 | nM | -7.259637 | MOAD | Kd=55.0nM | P02911 | Lysine/arginine/ornithine transport protein | NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] | 175.212 | -5.2096 | 131.41 | 5 | 12 | 4 | 2 | 0.188746 |
6mll | 1.86 | 2,019 | N1G | A | 301 | ki | = | 239 | uM | -3.621602 | MOAD | Ki=239.0uM | Q9F663 | Carbapenem-hydrolyzing beta-lactamase KPC | O=C(Nc1nnn[nH]1)c1cc(-c2ccccc2)n(-c2ccccc2)n1 | 331.339 | 2.3047 | 101.38 | 4 | 25 | 2 | 6 | 0.597339 |
6mln | 1.721 | 2,019 | ARG | E | 301 | kd | = | 29 | nM | -7.537602 | MOAD | Kd=29.0nM | P02911 | Lysine/arginine/ornithine-binding periplasmic protein | NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] | 175.212 | -5.2096 | 131.41 | 5 | 12 | 4 | 2 | 0.188746 |
6mlp | 1.485 | 2,019 | HIS | E | 301 | kd | = | 200 | uM | -3.69897 | MOAD | Kd=200.0uM | P02911 | Lysine/arginine/ornithine-binding periplasmic protein | [NH3+][C@@H](Cc1c[nH]cn1)C(=O)[O-] | 155.157 | -2.6874 | 96.45 | 3 | 11 | 2 | 3 | 0.49717 |
6mlq | NMR | 2,019 | TA1 | B | 601 | ec50 | = | 520 | nM | -6.283997 | BindingDB | EC50=520nM | P02554 | Tubulin beta chain | CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O | 853.918 | 3.7357 | 221.29 | 10 | 62 | 4 | 14 | 0.129786 |
6mlr | NMR | 2,019 | TA1 | B | 601 | ec50 | = | 520 | nM | -6.283997 | BindingDB | EC50=520nM | P02554 | Tubulin beta chain | CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O | 853.918 | 3.7357 | 221.29 | 10 | 62 | 4 | 14 | 0.129786 |
6mlw | 1.9 | 2,019 | JVA | A | 502 | ki | = | 184 | uM | -3.735182 | MOAD | Ki=184.0uM | Q8PGN7 | Phosphoglucomutase | O=P([O-])([O-])C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1F | 258.138 | -3.2803 | 133.11 | 3 | 16 | 3 | 7 | 0.451789 |
6mnc | 2.4 | 2,019 | J3Z | B | 401 | ki | = | 3 | nM | -8.522879 | BindingDB | IC50=810nM,Ki=3nM | P14061,P14061 | Estradiol 17-beta-dehydrogenase 1,Estradiol 17-beta-dehydrogenase 1 | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O | 270.372 | 3.8174 | 37.3 | 0 | 20 | 1 | 2 | 0.777884 |
6mne | 1.86 | 2,019 | J3Z | A | 402 | kd | = | 1.6 | uM | -5.79588 | MOAD | Kd=1.6uM | P14061,P14061 | Estradiol 17-beta-dehydrogenase 1,Estradiol 17-beta-dehydrogenase 1 | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O | 270.372 | 3.8174 | 37.3 | 0 | 20 | 1 | 2 | 0.777884 |
6mne | 1.86 | 2,019 | J3Z | B | 402 | kd | = | 1.6 | uM | -5.79588 | MOAD | Kd=1.6uM | P14061,P14061 | Estradiol 17-beta-dehydrogenase 1,Estradiol 17-beta-dehydrogenase 1 | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O | 270.372 | 3.8174 | 37.3 | 0 | 20 | 1 | 2 | 0.777884 |
6mnv | 1.65 | 2,019 | JVS | A | 501 | ki | = | 428 | uM | -3.368556 | MOAD | Ki=428.0uM | A0A2K2R2Z1 | Phosphomannomutase/phosphoglucomutase | O=P([O-])([O-])O[C@@]1(CF)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 290.136 | -4.0287 | 162.57 | 4 | 18 | 4 | 9 | 0.377362 |
6mo4 | 1.844 | 2,019 | JWM | A | 302 | ic50 | = | 4.6 | nM | -8.337242 | MOAD | ic50=4.6nM | P47205 | UDP-3-O-acyl-N-acetylglucosamine deacetylase | CC(C)([C@H](NC(=O)c1ccc(C#CC#CCCO)cc1)C(=O)NO)S(C)(=O)=O | 406.46 | -0.1491 | 132.8 | 6 | 28 | 4 | 6 | 0.295066 |
6mo5 | 1.851 | 2,019 | JWP | A | 301 | ic50 | = | 0.3 | nM | -9.522879 | MOAD | ic50=0.3nM | P47205 | UDP-3-O-acyl-N-acetylglucosamine deacetylase | CC(C)([C@H](NC(=O)c1ccc(C#CC#CCCO)cc1)C(=O)NO)S(=O)(=O)CC1COC1 | 462.524 | -0.1325 | 142.03 | 8 | 32 | 4 | 7 | 0.239438 |
6moa | 1.271 | 2,019 | JW4 | A | 501 | kd | = | 2.5 | nM | -8.60206 | MOAD | Kd=2.5nM | P25440 | Bromodomain-containing protein 2 | Cc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12 | 394.478 | 6.23576 | 67.6 | 3 | 30 | 1 | 4 | 0.393437 |
6mod | 1.85 | 2,019 | JWV | A | 302 | ic50 | = | 0.71 | nM | -9.148742 | MOAD | ic50=0.71nM | P47205 | UDP-3-O-acyl-N-acetylglucosamine deacetylase | COC1([C@H](NC(=O)c2ccc(C#CC#CCCO)cc2)C(=O)NO)CS(=O)(=O)C1 | 420.443 | -1.1587 | 142.03 | 6 | 29 | 4 | 7 | 0.258363 |
6mom | 2.1 | 2,019 | JX4 | A | 500 | ic50 | = | 0.8 | nM | -9.09691 | MOAD | ic50=0.8nM | Q9NWZ3 | Interleukin-1 receptor-associated kinase 4 | COc1cc2ncc(-c3cccc(N[C@@H]4CC[NH2+]C4)n3)n2cc1-c1cnn(C)c1 | 390.471 | 1.553 | 85.88 | 5 | 29 | 2 | 7 | 0.540087 |
6mom | 2.1 | 2,019 | JX4 | B | 500 | ic50 | = | 0.8 | nM | -9.09691 | MOAD | ic50=0.8nM | Q9NWZ3 | Interleukin-1 receptor-associated kinase 4 | COc1cc2ncc(-c3cccc(N[C@@H]4CC[NH2+]C4)n3)n2cc1-c1cnn(C)c1 | 390.471 | 1.553 | 85.88 | 5 | 29 | 2 | 7 | 0.540087 |
6mom | 2.1 | 2,019 | JX4 | C | 500 | ic50 | = | 0.8 | nM | -9.09691 | MOAD | ic50=0.8nM | Q9NWZ3 | Interleukin-1 receptor-associated kinase 4 | COc1cc2ncc(-c3cccc(N[C@@H]4CC[NH2+]C4)n3)n2cc1-c1cnn(C)c1 | 390.471 | 1.553 | 85.88 | 5 | 29 | 2 | 7 | 0.540087 |
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