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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4p1r | 2.243 | 2,014 | 2KR | A | 1020 | ic50 | = | 4.1 | nM | -8.387216 | MOAD | ic50=4.1nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | COc1nc2cccnc2n1-c1ccc(Nc2ccc(C)cn2)cc1 | 331.379 | 3.87612 | 64.86 | 4 | 25 | 1 | 6 | 0.614694 |
4p1r | 2.243 | 2,014 | 2KR | B | 820 | ic50 | = | 4.1 | nM | -8.387216 | MOAD | ic50=4.1nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | COc1nc2cccnc2n1-c1ccc(Nc2ccc(C)cn2)cc1 | 331.379 | 3.87612 | 64.86 | 4 | 25 | 1 | 6 | 0.614694 |
4p2t | 2.15 | 2,014 | 24Q | A | 201 | ic50 | = | 3.7 | uM | -5.431798 | MOAD | ic50=3.7uM | Q2HRB6 | KSHV Protease | CS(=O)(=O)NC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc2ccccc2)c1 | 505.64 | 4.7369 | 105.23 | 8 | 36 | 2 | 5 | 0.460203 |
4p2t | 2.15 | 2,014 | 24Q | B | 201 | ic50 | = | 3.7 | uM | -5.431798 | MOAD | ic50=3.7uM | Q2HRB6 | KSHV Protease | CS(=O)(=O)NC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc2ccccc2)c1 | 505.64 | 4.7369 | 105.23 | 8 | 36 | 2 | 5 | 0.460203 |
4p2t | 2.15 | 2,014 | 24Q | B | 202 | ic50 | = | 3.7 | uM | -5.431798 | MOAD | ic50=3.7uM | Q2HRB6 | KSHV Protease | CS(=O)(=O)NC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc2ccccc2)c1 | 505.64 | 4.7369 | 105.23 | 8 | 36 | 2 | 5 | 0.460203 |
4p38 | 2.8 | 2,014 | 21T | A | 302 | ic50 | = | 9 | nM | -8.045757 | BindingDB | IC50=9nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | CC(C)(C)c1c(C(=O)N[C@H]2[C@H]3C[C@@H]4C[C@@H](C[C@H]2C4)C3)cnn1-c1ccc(C(=O)[O-])cc1 | 420.533 | 3.0878 | 87.05 | 4 | 31 | 1 | 5 | 0.823441 |
4p38 | 2.8 | 2,014 | 21T | B | 302 | ic50 | = | 9 | nM | -8.045757 | BindingDB | IC50=9nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | CC(C)(C)c1c(C(=O)N[C@H]2[C@@H]3C[C@H]4C[C@H](C[C@@H]2C4)C3)cnn1-c1ccc(C(=O)[O-])cc1 | 420.533 | 3.0878 | 87.05 | 4 | 31 | 1 | 5 | 0.823441 |
4p3h | 1.45 | 2,014 | 25G | A | 201 | ic50 | = | 1 | uM | -6 | MOAD | ic50=1.0uM | Q2HRB6 | KSHV protease | O=C(Nc1ccc(-c2nnn[nH]2)cc1Cc1ccccc1)c1cccc(CC2CCCCC2)n1 | 452.562 | 5.2276 | 96.45 | 7 | 34 | 2 | 5 | 0.400313 |
4p3h | 1.45 | 2,014 | 25G | B | 204 | ic50 | = | 1 | uM | -6 | MOAD | ic50=1.0uM | Q2HRB6 | KSHV protease | O=C(Nc1ccc(-c2nnn[nH]2)cc1Cc1ccccc1)c1cccc(CC2CCCCC2)n1 | 452.562 | 5.2276 | 96.45 | 7 | 34 | 2 | 5 | 0.400313 |
4p3p | 2.1 | 2,015 | 2CR | A | 702 | ki | = | 4 | nM | -8.39794 | MOAD | Ki=4.0nM | P0A8M3 | Threonine--tRNA ligase | C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)[O-])C/C=C/C=C(\C#N)[C@H](O)[C@@H](C)C1 | 488.645 | 3.30088 | 130.68 | 2 | 35 | 2 | 7 | 0.570245 |
4p3p | 2.1 | 2,015 | 2CR | B | 702 | ki | = | 4 | nM | -8.39794 | MOAD | Ki=4.0nM | P0A8M3 | Threonine--tRNA ligase | C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)[O-])C/C=C/C=C(\C#N)[C@H](O)[C@@H](C)C1 | 488.645 | 3.30088 | 130.68 | 2 | 35 | 2 | 7 | 0.570245 |
4p44 | 1.75 | 2,015 | 2F7 | A | 818 | ic50 | = | 16 | nM | -7.79588 | MOAD | ic50=16.0nM | Q04609 | Glutamate carboxypeptidase 2 | CC[C@@H](C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CO[P@@](=O)([O-])N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-] | 545.413 | -4.0719 | 239.98 | 16 | 37 | 3 | 11 | 0.168089 |
4p45 | 1.87 | 2,015 | 2F9 | A | 822 | ic50 | = | 16 | nM | -7.79588 | MOAD | ic50=16.0nM | Q04609 | Glutamate carboxypeptidase 2 | CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CO[P@@](=O)([O-])N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-] | 531.386 | -4.462 | 239.98 | 15 | 36 | 3 | 11 | 0.181584 |
4p4b | 1.93 | 2,015 | 2G2 | A | 820 | ic50 | = | 14 | nM | -7.853872 | MOAD | ic50=14.0nM | Q04609 | Glutamate carboxypeptidase 2 | [NH3+][C@@H](CCC(=O)N[C@@H](CO[P@](=O)([O-])N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-] | 439.27 | -8.9151 | 278.65 | 15 | 29 | 3 | 12 | 0.199993 |
4p4d | 1.65 | 2,015 | 2GR | A | 820 | ic50 | = | 1,800 | nM | -5.744727 | MOAD | ic50=1800.0nM | Q04609 | Glutamate carboxypeptidase 2 | O=C([O-])CC[C@H](N[P@@](=O)([O-])OCCNC(=O)c1ccccc1)C(=O)[O-] | 371.262 | -2.8604 | 170.75 | 11 | 25 | 2 | 8 | 0.306498 |
4p4e | 1.67 | 2,015 | 2G4 | A | 822 | ic50 | = | 180 | nM | -6.744727 | MOAD | ic50=180.0nM | Q04609 | Glutamate carboxypeptidase 2 | O=C([O-])CC[C@H](N[P@@](=O)([O-])OCCCCc1ccccc1)C(=O)[O-] | 356.291 | -1.2675 | 141.65 | 12 | 24 | 1 | 7 | 0.360896 |
4p4f | 1.86 | 2,015 | 2GB | A | 820 | ic50 | = | 168 | nM | -6.774691 | MOAD | ic50=168.0nM | Q04609 | Glutamate carboxypeptidase 2 | O=C([O-])CC[C@H](N[P@@](=O)([O-])OCc1ccc(-c2ccccc2)cc1)C(=O)[O-] | 390.308 | -0.4232 | 141.65 | 10 | 27 | 1 | 7 | 0.539096 |
4p4i | 1.87 | 2,015 | 2G5 | A | 818 | ic50 | = | 35 | nM | -7.455932 | MOAD | ic50=35.0nM | Q04609 | Glutamate carboxypeptidase 2 | O=C([O-])CC[C@H](N[P@@](=O)([O-])OC[C@H](NC(=O)c1ccccc1)C(=O)[O-])C(=O)[O-] | 414.263 | -4.7419 | 210.88 | 12 | 28 | 2 | 10 | 0.309951 |
4p4j | 1.66 | 2,015 | 2H9 | A | 818 | ic50 | = | 700 | nM | -6.154902 | MOAD | ic50=700.0nM | Q04609 | Glutamate carboxypeptidase 2 | O=C([O-])CC[C@H](N[P@@](=O)([O-])OC[C@@H](NC(=O)c1ccccc1)C(=O)[O-])C(=O)[O-] | 414.263 | -4.7419 | 210.88 | 12 | 28 | 2 | 10 | 0.309951 |
4p58 | 2.06 | 2,014 | 2F6 | A | 301 | kd | = | 63 | uM | -4.200659 | MOAD | Kd=63.0uM | O88587 | Catechol O-methyltransferase | Cc1nn(C)cc1-c1cc[nH]n1 | 162.196 | 1.11862 | 46.5 | 1 | 12 | 1 | 3 | 0.682555 |
4p5d | 2.11 | 2,014 | N6P | A | 201 | ki | = | 1.5 | uM | -5.823909 | MOAD | Ki=1.5uM | O35820 | 2'-deoxynucleoside 5'-phosphate N-hydrolase 1 | O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(-c4ccc5ccccc5c4)ncnc32)[C@H](O)[C@@H]1O | 456.351 | 0.111 | 165.71 | 5 | 32 | 2 | 11 | 0.393668 |
4p5d | 2.11 | 2,014 | N6P | C | 201 | ki | = | 1.5 | uM | -5.823909 | MOAD | Ki=1.5uM | O35820,O35820 | 2'-deoxynucleoside 5'-phosphate N-hydrolase 1,2'-deoxynucleoside 5'-phosphate N-hydrolase 1 | O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(-c4ccc5ccccc5c4)ncnc32)[C@H](O)[C@@H]1O | 456.351 | 0.111 | 165.71 | 5 | 32 | 2 | 11 | 0.393668 |
4p5e | 1.35 | 2,014 | N6P | A | 201 | ki | = | 2.8 | uM | -5.552842 | MOAD | Ki=2.8uM | O43598 | 2'-deoxynucleoside 5'-phosphate N-hydrolase 1 | O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(-c4ccc5ccccc5c4)ncnc32)[C@H](O)[C@@H]1O | 456.351 | 0.111 | 165.71 | 5 | 32 | 2 | 11 | 0.393668 |
4p5e | 1.35 | 2,014 | N6P | B | 201 | ki | = | 2.8 | uM | -5.552842 | MOAD | Ki=2.8uM | O43598 | 2'-deoxynucleoside 5'-phosphate N-hydrolase 1 | O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(-c4ccc5ccccc5c4)ncnc32)[C@H](O)[C@@H]1O | 456.351 | 0.111 | 165.71 | 5 | 32 | 2 | 11 | 0.393668 |
4p5y | 2.5 | 2,015 | NGA | A | 201 | kd | = | 0.9 | mM | -3.045757 | MOAD | Kd=0.9mM | A0A0H2YST8 | Glycosyl hydrolase, family 31/fibronectin type III domain protein | CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
4p5z | 2.002 | 2,014 | Q7M | A | 1001 | kd | = | 39.3 | nM | -7.405607 | MOAD | Kd=39.3nM | P29320 | Ephrin type-A receptor 3 | NC(=O)c1c(N)n(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2nc3ccccc3nc12 | 505.46 | 4.9176 | 140.95 | 4 | 37 | 4 | 6 | 0.27447 |
4p6c | 1.86 | 2,015 | RES | A | 500 | ki | = | 100 | uM | -4 | MOAD | Ki=100.0uM | Q9KKP2,Q9KKP2 | 3,4-dihydroxy-2-butanone 4-phosphate synthase,3,4-dihydroxy-2-butanone 4-phosphate synthase | O=C(NO)[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 229.081 | -3.9411 | 162.21 | 5 | 14 | 4 | 8 | 0.210672 |
4p6c | 1.86 | 2,015 | RES | B | 500 | ki | = | 100 | uM | -4 | MOAD | Ki=100.0uM | Q9KKP2,Q9KKP2 | 3,4-dihydroxy-2-butanone 4-phosphate synthase,3,4-dihydroxy-2-butanone 4-phosphate synthase | O=C(NO)[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 229.081 | -3.9411 | 162.21 | 5 | 14 | 4 | 8 | 0.210672 |
4p6e | 1.8 | 2,014 | 2FC | A | 302 | ic50 | = | 1,290 | nM | -5.88941 | MOAD | ic50=1290.0nM | P25774,P25774 | Cathepsin S,Cathepsin S | C[NH+]1CCN(C(=O)Nc2ccc3c(c2)[C@H](NC(=O)c2ccccc2)CCC3)CC1 | 393.511 | 1.8562 | 65.88 | 3 | 29 | 3 | 2 | 0.745268 |
4p6e | 1.8 | 2,014 | 2FC | B | 301 | ic50 | = | 1,290 | nM | -5.88941 | MOAD | ic50=1290.0nM | P25774,P25774 | Cathepsin S,Cathepsin S | C[NH+]1CCN(C(=O)Nc2ccc3c(c2)[C@H](NC(=O)c2ccccc2)CCC3)CC1 | 393.511 | 1.8562 | 65.88 | 3 | 29 | 3 | 2 | 0.745268 |
4p6g | 1.58 | 2,014 | 2FZ | A | 301 | ic50 | = | 7.7 | nM | -8.113509 | MOAD | ic50=7.7nM | P25774 | Cathepsin S | CNC(=O)O[C@H]1COc2ccc(N3CC[NH+](C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 | 485.536 | 0.5175 | 93.57 | 5 | 35 | 3 | 6 | 0.572004 |
4p6g | 1.58 | 2,014 | 2FZ | B | 301 | ic50 | = | 7.7 | nM | -8.113509 | MOAD | ic50=7.7nM | P25774 | Cathepsin S | CNC(=O)O[C@H]1COc2ccc(N3CC[NH+](C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 | 485.536 | 0.5175 | 93.57 | 5 | 35 | 3 | 6 | 0.572004 |
4p6g | 1.58 | 2,014 | 2FZ | C | 301 | ic50 | = | 7.7 | nM | -8.113509 | MOAD | ic50=7.7nM | P25774,P25774 | Cathepsin S,Cathepsin S | CNC(=O)O[C@H]1COc2ccc(N3CC[NH+](C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 | 485.536 | 0.5175 | 93.57 | 5 | 35 | 3 | 6 | 0.572004 |
4p6g | 1.58 | 2,014 | 2FZ | D | 301 | ic50 | = | 7.7 | nM | -8.113509 | MOAD | ic50=7.7nM | P25774,P25774 | Cathepsin S,Cathepsin S | CNC(=O)O[C@H]1COc2ccc(N3CC[NH+](C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 | 485.536 | 0.5175 | 93.57 | 5 | 35 | 3 | 6 | 0.572004 |
4p6p | 1.862 | 2,015 | RES | A | 301 | ki | = | 100 | uM | -4 | MOAD | Ki=100.0uM | Q9KKP2,Q9KKP2 | 3,4-dihydroxy-2-butanone 4-phosphate synthase,3,4-dihydroxy-2-butanone 4-phosphate synthase | O=C(NO)[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 229.081 | -3.9411 | 162.21 | 5 | 14 | 4 | 8 | 0.210672 |
4p6p | 1.862 | 2,015 | RES | B | 301 | ki | = | 100 | uM | -4 | MOAD | Ki=100.0uM | Q9KKP2,Q9KKP2 | 3,4-dihydroxy-2-butanone 4-phosphate synthase,3,4-dihydroxy-2-butanone 4-phosphate synthase | O=C(NO)[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 229.081 | -3.9411 | 162.21 | 5 | 14 | 4 | 8 | 0.210672 |
4p6w | 1.951 | 2,014 | MOF | A | 801 | ki | = | 0.7 | nM | -9.154902 | MOAD | Ki=0.7nM | P04150 | Glucocorticoid receptor | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl | 521.437 | 4.8692 | 93.81 | 4 | 35 | 1 | 6 | 0.449102 |
4p6x | 2.5 | 2,014 | HCY | A | 900 | ki | = | 91 | nM | -7.040959 | MOAD | Ki=91.0nM | P04150 | Glucocorticoid receptor | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO | 362.466 | 1.7816 | 94.83 | 2 | 26 | 3 | 5 | 0.696016 |
4p6x | 2.5 | 2,014 | HCY | C | 900 | ki | = | 91 | nM | -7.040959 | MOAD | Ki=91.0nM | P04150 | Glucocorticoid receptor | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO | 362.466 | 1.7816 | 94.83 | 2 | 26 | 3 | 5 | 0.696016 |
4p6x | 2.5 | 2,014 | HCY | E | 900 | ki | = | 91 | nM | -7.040959 | MOAD | Ki=91.0nM | P04150 | Glucocorticoid receptor | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO | 362.466 | 1.7816 | 94.83 | 2 | 26 | 3 | 5 | 0.696016 |
4p6x | 2.5 | 2,014 | HCY | G | 900 | ki | = | 91 | nM | -7.040959 | MOAD | Ki=91.0nM | P04150 | Glucocorticoid receptor | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO | 362.466 | 1.7816 | 94.83 | 2 | 26 | 3 | 5 | 0.696016 |
4p6x | 2.5 | 2,014 | HCY | I | 900 | ki | = | 91 | nM | -7.040959 | MOAD | Ki=91.0nM | P04150 | Glucocorticoid receptor | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO | 362.466 | 1.7816 | 94.83 | 2 | 26 | 3 | 5 | 0.696016 |
4p6x | 2.5 | 2,014 | HCY | K | 900 | ki | = | 91 | nM | -7.040959 | MOAD | Ki=91.0nM | P04150 | Glucocorticoid receptor | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO | 362.466 | 1.7816 | 94.83 | 2 | 26 | 3 | 5 | 0.696016 |
4p7e | 2.4 | 2,014 | 2HB | A | 1201 | ic50 | >= | 10,000 | nM | -5 | BindingDB | IC50=>10000nM | O60674 | Tyrosine-protein kinase JAK2 | O=C(Nc1nc2cccc(-c3ccc(C[NH+]4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1 | 426.522 | 0.5581 | 97.87 | 5 | 30 | 2 | 6 | 0.62132 |
4p7e | 2.4 | 2,014 | 2HB | B | 1201 | ic50 | >= | 10,000 | nM | -5 | BindingDB | IC50=>10000nM | O60674 | Tyrosine-protein kinase JAK2 | O=C(Nc1nc2cccc(-c3ccc(C[NH+]4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1 | 426.522 | 0.5581 | 97.87 | 5 | 30 | 2 | 6 | 0.62132 |
4p8c | 1.95 | 2,014 | Y22 | A | 502 | ic50 | = | 0.12 | uM | -6.920819 | MOAD | ic50=0.12uM | P72056 | Probable decaprenylphosphoryl-beta-D-ribose oxidase | O=C([O-])c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(C(F)(F)F)cc1 | 414.285 | 3.643 | 77.94 | 4 | 29 | 1 | 5 | 0.659968 |
4p8c | 1.95 | 2,014 | Y22 | B | 502 | ic50 | = | 0.12 | uM | -6.920819 | MOAD | ic50=0.12uM | P72056 | Probable decaprenylphosphoryl-beta-D-ribose oxidase | O=C([O-])c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(C(F)(F)F)cc1 | 414.285 | 3.643 | 77.94 | 4 | 29 | 1 | 5 | 0.659968 |
4p8k | 2.49 | 2,014 | 38C | A | 502 | ic50 | = | 0.041 | uM | -7.387216 | MOAD | ic50=0.041uM | P72056 | Probable decaprenylphosphoryl-beta-D-ribose oxidase | COc1ccc(CNc2nc3cc(C(F)(F)F)ccc3nc2C(=O)[O-])cc1 | 376.314 | 2.6328 | 87.17 | 5 | 27 | 1 | 6 | 0.736695 |
4p8k | 2.49 | 2,014 | 38C | B | 502 | ic50 | = | 0.041 | uM | -7.387216 | MOAD | ic50=0.041uM | P72056 | Probable decaprenylphosphoryl-beta-D-ribose oxidase | COc1ccc(CNc2nc3cc(C(F)(F)F)ccc3nc2C(=O)[O-])cc1 | 376.314 | 2.6328 | 87.17 | 5 | 27 | 1 | 6 | 0.736695 |
4p8l | 2.02 | 2,014 | 36C | A | 502 | ic50 | = | 0.072 | uM | -7.142668 | MOAD | ic50=0.072uM | P72056 | Probable decaprenylphosphoryl-beta-D-ribose oxidase | O=C([O-])c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(F)cc1 | 364.278 | 2.7633 | 77.94 | 4 | 26 | 1 | 5 | 0.720589 |
4p8l | 2.02 | 2,014 | 36C | B | 502 | ic50 | = | 0.072 | uM | -7.142668 | MOAD | ic50=0.072uM | P72056 | Probable decaprenylphosphoryl-beta-D-ribose oxidase | O=C([O-])c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(F)cc1 | 364.278 | 2.7633 | 77.94 | 4 | 26 | 1 | 5 | 0.720589 |
4p8m | 2.09 | 2,014 | R58 | A | 502 | ic50 | = | 0.088 | uM | -7.055517 | MOAD | ic50=0.088uM | P72056 | Probable decaprenylphosphoryl-beta-D-ribose oxidase | CCOc1ccc(CNc2nc3cc(C(F)(F)F)ccc3nc2C(=O)[O-])cc1 | 390.341 | 3.0229 | 87.17 | 6 | 28 | 1 | 6 | 0.696291 |
4p8m | 2.09 | 2,014 | R58 | B | 502 | ic50 | = | 0.088 | uM | -7.055517 | MOAD | ic50=0.088uM | P72056 | Probable decaprenylphosphoryl-beta-D-ribose oxidase | CCOc1ccc(CNc2nc3cc(C(F)(F)F)ccc3nc2C(=O)[O-])cc1 | 390.341 | 3.0229 | 87.17 | 6 | 28 | 1 | 6 | 0.696291 |
4p8n | 1.79 | 2,014 | R57 | A | 502 | ic50 | = | 0.08 | uM | -7.09691 | MOAD | ic50=0.08uM | P72056 | Probable decaprenylphosphoryl-beta-D-ribose oxidase | COc1ccc(CNc2nc3cc(C(F)(F)F)ccc3nc2C(=O)[O-])cc1F | 394.304 | 2.7719 | 87.17 | 5 | 28 | 1 | 6 | 0.670003 |
4p8n | 1.79 | 2,014 | R57 | B | 502 | ic50 | = | 0.08 | uM | -7.09691 | MOAD | ic50=0.08uM | P72056 | Probable decaprenylphosphoryl-beta-D-ribose oxidase | COc1ccc(CNc2nc3cc(C(F)(F)F)ccc3nc2C(=O)[O-])cc1F | 394.304 | 2.7719 | 87.17 | 5 | 28 | 1 | 6 | 0.670003 |
4p8p | 2.2 | 2,014 | RG2 | A | 502 | ic50 | = | 0.05 | uM | -7.30103 | MOAD | ic50=0.05uM | P72056 | Probable decaprenylphosphoryl-beta-D-ribose oxidase | O=C([O-])c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(Cl)cc1 | 380.733 | 3.2776 | 77.94 | 4 | 26 | 1 | 5 | 0.751216 |
4p8p | 2.2 | 2,014 | RG2 | B | 502 | ic50 | = | 0.05 | uM | -7.30103 | MOAD | ic50=0.05uM | P72056 | Probable decaprenylphosphoryl-beta-D-ribose oxidase | O=C([O-])c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(Cl)cc1 | 380.733 | 3.2776 | 77.94 | 4 | 26 | 1 | 5 | 0.751216 |
4p8t | 2.55 | 2,014 | R26 | A | 502 | ic50 | = | 67 | nM | -7.173925 | BindingDB | IC50=67nM | P9WJF1 | Probable decaprenylphosphoryl-beta-D-ribose oxidase | N#Cc1ccc(CNc2nc3cc(C(F)(F)F)ccc3nc2C(=O)[O-])cc1 | 371.298 | 2.49588 | 101.73 | 4 | 27 | 1 | 6 | 0.756069 |
4p8t | 2.55 | 2,014 | R26 | B | 502 | ic50 | = | 67 | nM | -7.173925 | BindingDB | IC50=67nM | P9WJF1 | Probable decaprenylphosphoryl-beta-D-ribose oxidase | N#Cc1ccc(CNc2nc3cc(C(F)(F)F)ccc3nc2C(=O)[O-])cc1 | 371.298 | 2.49588 | 101.73 | 4 | 27 | 1 | 6 | 0.756069 |
4pb2 | 2.302 | 2,014 | 5UD | A | 501 | kd | = | 16 | uM | -4.79588 | MOAD | Kd=16.0uM | Q9KPL5 | NupC family protein | O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F | 262.193 | -2.7128 | 124.78 | 2 | 18 | 4 | 7 | 0.458972 |
4pce | 1.293 | 2,014 | 2N0 | A | 302 | ic50 | = | 7 | uM | -5.154902 | MOAD | ic50=7.0uM | O60885 | Bromodomain-containing protein 4 | CCc1cc2c(n1Cc1ccccc1)CCCC2=O | 253.345 | 3.6178 | 22 | 3 | 19 | 0 | 2 | 0.818569 |
4pci | 1.25 | 2,014 | 2NJ | A | 201 | ic50 | = | 7.5 | uM | -5.124939 | MOAD | ic50=7.5uM | O60885 | Bromodomain-containing protein 4 | CN1C(=O)C[C@@H](c2ccccc2)Nc2ccccc21 | 252.317 | 3.2063 | 32.34 | 1 | 19 | 1 | 2 | 0.844894 |
4pd6 | 2.08 | 2,014 | URI | A | 501 | kd | = | 36 | uM | -4.443697 | MOAD | Kd=36.0uM | Q9KPL5 | NupC family protein | O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 244.203 | -2.8519 | 124.78 | 2 | 17 | 4 | 7 | 0.443511 |
4pe5 | 3.96 | 2,014 | QEL | B | 920 | ki | = | 11 | nM | -7.958607 | BindingDB | IC50=20nM,Ki=11nM | P35439,P35439,Q00960,Q00960 | Glutamate receptor ionotropic, NMDA 1,Glutamate receptor ionotropic, NMDA 1,Glutamate receptor ionotropic, NMDA 2B,Glutamate receptor ionotropic, NMDA 2B | C[C@@H]([C@H](O)c1ccc(O)cc1)[N@H+]1CC[C@H](Cc2ccccc2)CC1 | 326.46 | 2.3517 | 44.9 | 5 | 24 | 3 | 2 | 0.789682 |
4pe5 | 3.96 | 2,014 | QEL | C | 939 | ki | = | 11 | nM | -7.958607 | BindingDB | IC50=20nM,Ki=11nM | P35439,Q00960,Q00960 | Glutamate receptor ionotropic, NMDA 1,Glutamate receptor ionotropic, NMDA 2B,Glutamate receptor ionotropic, NMDA 2B | C[C@@H]([C@H](O)c1ccc(O)cc1)[N@H+]1CC[C@H](Cc2ccccc2)CC1 | 326.46 | 2.3517 | 44.9 | 5 | 24 | 3 | 2 | 0.789682 |
4pf3 | 1.1 | 2,014 | HFN | A | 1001 | ic50 | = | 51 | nM | -7.29243 | MOAD | ic50=51.0nM | P08235 | Mineralocorticoid receptor | Cc1nn(CC(F)(F)CO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2 | 417.387 | 3.62312 | 76.38 | 5 | 30 | 2 | 5 | 0.664971 |
4pf9 | 2.5 | 2,015 | 2Q6 | A | 1101 | ic50 | = | 4 | nM | -8.39794 | MOAD | ic50=4.0nM | P14735 | Insulin-degrading enzyme | COC(=O)NC[C@@H](Cc1cnc2ccccc2c1)c1ccc(OCCCCCc2ccc(NC(=O)[C@H](C3CCCCC3)N3CCC[C@H]([NH3+])C3=O)cc2)cc1 | 734.962 | 6.8292 | 137.5 | 16 | 54 | 3 | 6 | 0.108044 |
4pf9 | 2.5 | 2,015 | 2Q6 | B | 1101 | ic50 | = | 4 | nM | -8.39794 | MOAD | ic50=4.0nM | P14735 | Insulin-degrading enzyme | COC(=O)NC[C@@H](Cc1cnc2ccccc2c1)c1ccc(OCCCCCc2ccc(NC(=O)[C@H](C3CCCCC3)N3CCC[C@H]([NH3+])C3=O)cc2)cc1 | 734.962 | 6.8292 | 137.5 | 16 | 54 | 3 | 6 | 0.108044 |
4pfc | 2.21 | 2,015 | 2QX | A | 1101 | ic50 | = | 4 | nM | -8.39794 | MOAD | ic50=4.0nM | P14735 | Insulin-degrading enzyme | COC(=O)NC[C@@H](Cc1cnc2ccccc2c1)c1cc(CCCCCc2ccc(NC(=O)[C@H](C3CCCCC3)N3CCC[C@H]([NH3+])C3=O)cc2)ccc1F | 736.953 | 7.132 | 128.27 | 15 | 54 | 3 | 5 | 0.111983 |
4pfc | 2.21 | 2,015 | 2QX | B | 1101 | ic50 | = | 4 | nM | -8.39794 | MOAD | ic50=4.0nM | P14735 | Insulin-degrading enzyme | COC(=O)NC[C@@H](Cc1cnc2ccccc2c1)c1cc(CCCCCc2ccc(NC(=O)[C@H](C3CCCCC3)N3CCC[C@H]([NH3+])C3=O)cc2)ccc1F | 736.953 | 7.132 | 128.27 | 15 | 54 | 3 | 5 | 0.111983 |
4pg3 | 2.696 | 2,014 | KRS | A | 602 | ic50 | = | 120 | nM | -6.920819 | BindingDB | IC50=120nM | Q8IDJ8,Q8IDJ8 | Lysine--tRNA ligase,Lysine--tRNA ligase | C[C@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1 | 292.331 | 2.527 | 75.99 | 2 | 21 | 2 | 5 | 0.819163 |
4pg3 | 2.696 | 2,014 | KRS | B | 602 | ic50 | = | 120 | nM | -6.920819 | BindingDB | IC50=120nM | Q8IDJ8,Q8IDJ8 | Lysine--tRNA ligase,Lysine--tRNA ligase | C[C@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1 | 292.331 | 2.527 | 75.99 | 2 | 21 | 2 | 5 | 0.819163 |
4pg3 | 2.696 | 2,014 | KRS | C | 602 | ic50 | = | 120 | nM | -6.920819 | BindingDB | IC50=120nM | Q8IDJ8,Q8IDJ8 | Lysine--tRNA ligase,Lysine--tRNA ligase | C[C@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1 | 292.331 | 2.527 | 75.99 | 2 | 21 | 2 | 5 | 0.819163 |
4pg3 | 2.696 | 2,014 | KRS | D | 602 | ic50 | = | 120 | nM | -6.920819 | BindingDB | IC50=120nM | Q8IDJ8,Q8IDJ8 | Lysine--tRNA ligase,Lysine--tRNA ligase | C[C@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1 | 292.331 | 2.527 | 75.99 | 2 | 21 | 2 | 5 | 0.819163 |
4ph4 | 2.8 | 2,014 | 2UG | B | 902 | ic50 | = | 18 | nM | -7.744727 | BindingDB | IC50=18nM | Q8NEB9 | Phosphatidylinositol 3-kinase catalytic subunit type 3 | Nc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1 | 319.372 | 2.6069 | 102.5 | 5 | 24 | 2 | 7 | 0.744751 |
4ph9 | 1.81 | 2,014 | IBP | A | 601 | ic50 | = | 860 | nM | -6.065502 | BindingDB | IC50=860nM | Q05769 | Prostaglandin G/H synthase 2 | CC(C)Cc1ccc([C@H](C)C(=O)[O-])cc1 | 205.277 | 1.7385 | 40.13 | 4 | 15 | 0 | 2 | 0.750779 |
4ph9 | 1.81 | 2,014 | IBP | B | 601 | ic50 | = | 860 | nM | -6.065502 | BindingDB | IC50=860nM | Q05769 | Prostaglandin G/H synthase 2 | CC(C)Cc1ccc([C@H](C)C(=O)[O-])cc1 | 205.277 | 1.7385 | 40.13 | 4 | 15 | 0 | 2 | 0.750779 |
4phu | 2.332 | 2,014 | 2YB | A | 2401 | kd | = | 12.04 | nM | -7.919374 | MOAD | Kd=12.04nM | null | null | Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)[O-])c1 | 523.627 | 3.97894 | 101.96 | 11 | 37 | 0 | 7 | 0.350455 |
4phw | 2.5 | 2,014 | 2W1 | A | 805 | ic50 | = | 0.1 | nM | -10 | MOAD | ic50=0.1nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | O=C(c1ccc(Oc2ncccc2C2CCOCC2)cc1)c1nc2ccccc2[nH]1 | 399.45 | 4.8752 | 77.1 | 5 | 30 | 1 | 5 | 0.484343 |
4phw | 2.5 | 2,014 | 2W1 | B | 807 | ic50 | = | 0.1 | nM | -10 | MOAD | ic50=0.1nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | O=C(c1ccc(Oc2ncccc2C2CCOCC2)cc1)c1nc2ccccc2[nH]1 | 399.45 | 4.8752 | 77.1 | 5 | 30 | 1 | 5 | 0.484343 |
4pin | 1.9 | 2,014 | AVI | A | 401 | kd | = | 4 | uM | -5.39794 | MOAD | Kd=4.0uM | A0R5M8 | Histidine-specific methyltransferase EgtD | C[NH+](C)[C@@H](Cc1c[nH]cn1)C(=O)[O-] | 183.211 | -2.7848 | 73.25 | 4 | 13 | 2 | 3 | 0.529921 |
4pin | 1.9 | 2,014 | AVI | B | 401 | kd | = | 4 | uM | -5.39794 | MOAD | Kd=4.0uM | A0R5M8 | Histidine-specific methyltransferase EgtD | C[NH+](C)[C@@H](Cc1c[nH]cn1)C(=O)[O-] | 183.211 | -2.7848 | 73.25 | 4 | 13 | 2 | 3 | 0.529921 |
4pio | 1.506 | 2,014 | AVI | A | 402 | kd | = | 2 | uM | -5.69897 | MOAD | Kd=2.0uM | A0R5M8 | Histidine-specific methyltransferase EgtD | C[NH+](C)[C@@H](Cc1c[nH]cn1)C(=O)[O-] | 183.211 | -2.7848 | 73.25 | 4 | 13 | 2 | 3 | 0.529921 |
4pio | 1.506 | 2,014 | SAH | A | 401 | kd | = | 210 | uM | -3.677781 | MOAD | Kd=210.0uM | A0R5M8 | Histidine-specific methyltransferase EgtD | 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 |
4pio | 1.506 | 2,014 | AVI | B | 402 | kd | = | 2 | uM | -5.69897 | MOAD | Kd=2.0uM | A0R5M8 | Histidine-specific methyltransferase EgtD | C[NH+](C)[C@@H](Cc1c[nH]cn1)C(=O)[O-] | 183.211 | -2.7848 | 73.25 | 4 | 13 | 2 | 3 | 0.529921 |
4pio | 1.506 | 2,014 | SAH | B | 401 | kd | = | 210 | uM | -3.677781 | MOAD | Kd=210.0uM | A0R5M8 | Histidine-specific methyltransferase EgtD | 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 |
4piv | 2.299 | 2,014 | 2W4 | A | 2205 | ic50 | = | 7.7 | nM | -8.113509 | MOAD | ic50=7.7nM | P49327 | Fatty acid synthase | O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4occc4c3)cc2)C1 | 428.492 | 3.7748 | 84.13 | 5 | 32 | 1 | 5 | 0.524409 |
4piv | 2.299 | 2,014 | 2W4 | B | 2205 | ic50 | = | 7.7 | nM | -8.113509 | MOAD | ic50=7.7nM | P49327 | Fatty acid synthase | O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4occc4c3)cc2)C1 | 428.492 | 3.7748 | 84.13 | 5 | 32 | 1 | 5 | 0.524409 |
4pjt | 2.35 | 2,014 | 2YQ | A | 1105 | ic50 | = | 0.57 | nM | -9.244125 | MOAD | ic50=0.57nM | P09874,P09874 | Poly [ADP-ribose] polymerase 1,Poly [ADP-ribose] polymerase 1 | Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1 | 380.358 | 2.6285 | 88.49 | 2 | 28 | 2 | 6 | 0.558167 |
4pjt | 2.35 | 2,014 | 2YQ | B | 1105 | ic50 | = | 0.57 | nM | -9.244125 | MOAD | ic50=0.57nM | P09874,P09874 | Poly [ADP-ribose] polymerase 1,Poly [ADP-ribose] polymerase 1 | Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1 | 380.358 | 2.6285 | 88.49 | 2 | 28 | 2 | 6 | 0.558167 |
4pjt | 2.35 | 2,014 | 2YQ | C | 1104 | ic50 | = | 0.57 | nM | -9.244125 | MOAD | ic50=0.57nM | P09874,P09874 | Poly [ADP-ribose] polymerase 1,Poly [ADP-ribose] polymerase 1 | Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1 | 380.358 | 2.6285 | 88.49 | 2 | 28 | 2 | 6 | 0.558167 |
4pjt | 2.35 | 2,014 | 2YQ | D | 1104 | ic50 | = | 0.57 | nM | -9.244125 | MOAD | ic50=0.57nM | P09874,P09874 | Poly [ADP-ribose] polymerase 1,Poly [ADP-ribose] polymerase 1 | Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1 | 380.358 | 2.6285 | 88.49 | 2 | 28 | 2 | 6 | 0.558167 |
4pjv | 2.5 | 2,014 | 2YQ | A | 601 | ki | = | 0.85 | nM | -9.070581 | BindingDB | Ki=0.850000nM | Q9UGN5 | Poly [ADP-ribose] polymerase 2 | Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1 | 380.358 | 2.6285 | 88.49 | 2 | 28 | 2 | 6 | 0.558167 |
4pjv | 2.5 | 2,014 | 2YQ | B | 601 | ki | = | 0.85 | nM | -9.070581 | BindingDB | Ki=0.850000nM | Q9UGN5 | Poly [ADP-ribose] polymerase 2 | Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1 | 380.358 | 2.6285 | 88.49 | 2 | 28 | 2 | 6 | 0.558167 |
4pkr | 2.2 | 2,014 | 2ZL | A | 801 | ic50 | = | 15.2 | uM | -4.818156 | MOAD | ic50=15.2uM | P15917 | Lethal factor | Cc1cc(S(=O)(=O)N(Cc2ccccc2)[C@H](C)C(=O)NO)ccc1F | 366.414 | 2.21892 | 86.71 | 6 | 25 | 2 | 4 | 0.606226 |
4pks | 2.3 | 2,014 | 30H | A | 802 | ic50 | = | 15.2 | uM | -4.818156 | MOAD | ic50=15.2uM | P15917 | Lethal factor | Cc1cc(S(=O)(=O)N(Cc2cccnc2)[C@H](C)C(=O)NO)ccc1F | 367.402 | 1.61392 | 99.6 | 6 | 25 | 2 | 5 | 0.596911 |
4pkt | 2.4 | 2,014 | 30O | A | 801 | ic50 | = | 14.9 | uM | -4.826814 | MOAD | ic50=14.9uM | P15917 | Lethal factor | Cc1cc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)[C@H](C)C(=O)NO)ccc1F | 411.411 | 2.12712 | 129.85 | 7 | 28 | 2 | 6 | 0.407784 |
4pku | 2.4 | 2,014 | 30P | A | 801 | ic50 | = | 30 | uM | -4.522879 | MOAD | ic50=30.0uM | P15917 | Lethal factor | Cc1cc(S(=O)(=O)N(Cc2cccc(N)c2)[C@H](C)C(=O)NO)ccc1F | 381.429 | 1.80112 | 112.73 | 6 | 26 | 3 | 5 | 0.401199 |
4pkv | 2.5 | 2,014 | 30R | A | 801 | ic50 | = | 5.6 | uM | -5.251812 | MOAD | ic50=5.6uM | P15917 | Lethal factor | Cc1cc(S(=O)(=O)N(Cc2ccc(C[NH3+])cc2)[C@H](C)C(=O)NO)ccc1F | 396.464 | 0.96082 | 114.35 | 7 | 27 | 3 | 4 | 0.477647 |
4pkw | 1.75 | 2,014 | GM6 | A | 802 | ic50 | = | 22.5 | uM | -4.647817 | MOAD | ic50=22.5uM | P15917 | Lethal factor | CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C | 388.468 | 1.499 | 123.32 | 9 | 28 | 5 | 4 | 0.329837 |
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