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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4xj0 | 2.58 | 2,015 | 41B | B | 401 | ki | = | 0.6 | nM | -9.221849 | BindingDB | IC50=3.9nM,Ki=0.600000nM | P28482,P28482 | Mitogen-activated protein kinase 1,Mitogen-activated protein kinase 1 | O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1 | 444.894 | 3.2704 | 89.27 | 6 | 31 | 2 | 7 | 0.606235 |
4xj2 | 1.8 | 2,016 | FMN | A | 501 | kd | = | 3.7 | uM | -5.431798 | MOAD | Kd=3.7uM | A1B5I2 | Flavin reductase domain protein, FMN-binding protein | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
4xjo | 1.5 | 2,016 | 41O | A | 502 | kd | = | 132 | nM | -6.879426 | MOAD | Kd=132.0nM | P9WQ81,P9WQ81 | Adenosylmethionine-8-amino-7-oxononanoate aminotransferase,Adenosylmethionine-8-amino-7-oxononanoate aminotransferase | O=C1C=Cc2cc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)ccc21 | 352.821 | 3.5119 | 40.62 | 2 | 25 | 0 | 3 | 0.830046 |
4xjo | 1.5 | 2,016 | 41O | B | 502 | kd | = | 132 | nM | -6.879426 | MOAD | Kd=132.0nM | P9WQ81,P9WQ81 | Adenosylmethionine-8-amino-7-oxononanoate aminotransferase,Adenosylmethionine-8-amino-7-oxononanoate aminotransferase | O=C1C=Cc2cc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)ccc21 | 352.821 | 3.5119 | 40.62 | 2 | 25 | 0 | 3 | 0.830046 |
4xjp | 1.6 | 2,016 | 41N | A | 502 | kd | = | 108 | nM | -6.966576 | MOAD | Kd=108.0nM | P9WQ81,P9WQ81 | Adenosylmethionine-8-amino-7-oxononanoate aminotransferase,Adenosylmethionine-8-amino-7-oxononanoate aminotransferase | CC(=O)c1ccc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1 | 352.39 | 2.5803 | 59.08 | 3 | 26 | 0 | 5 | 0.794903 |
4xjp | 1.6 | 2,016 | 41N | B | 502 | kd | = | 108 | nM | -6.966576 | MOAD | Kd=108.0nM | P9WQ81,P9WQ81 | Adenosylmethionine-8-amino-7-oxononanoate aminotransferase,Adenosylmethionine-8-amino-7-oxononanoate aminotransferase | CC(=O)c1ccc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1 | 352.39 | 2.5803 | 59.08 | 3 | 26 | 0 | 5 | 0.794903 |
4xjs | 2.8 | 2,015 | 733 | A | 401 | ic50 | = | 76 | nM | -7.119186 | BindingDB | IC50=76nM | P28907 | ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 | Cc1cc(NCc2c(Cl)ccc(Cl)c2Cl)c2cc(F)cc(C(N)=O)c2n1 | 412.679 | 5.35352 | 68.01 | 4 | 26 | 2 | 3 | 0.567308 |
4xjt | 2.6 | 2,015 | 41Z | A | 401 | ic50 | = | 7,200 | nM | -5.142668 | BindingDB | IC50=7200nM | P28907 | ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 | Cc1cc(NCc2c(C)cccc2C)c2cccc(C(N)=O)c2n1 | 319.408 | 3.87106 | 68.01 | 4 | 24 | 2 | 3 | 0.766777 |
4xkx | 1.8 | 2,015 | 43K | A | 405 | ic50 | = | 0.9 | nM | -9.045757 | MOAD | ic50=0.9nM | P56817 | Beta-secretase 1 | NC1=[NH+][C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccnc(F)c3)cc12 | 444.421 | 2.2586 | 97.12 | 2 | 33 | 2 | 6 | 0.460666 |
4xld | 2.45 | 2,015 | BRL | A | 502 | 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 |
4xli | 2.5 | 2,015 | 1N1 | A | 601 | kd | = | 0.17 | nM | -9.769551 | MOAD | Kd=0.17nM | Q4JIM5 | Non-specific protein-tyrosine kinase | Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1 | 489.025 | 1.89644 | 107.71 | 7 | 33 | 4 | 8 | 0.402025 |
4xli | 2.5 | 2,015 | 1N1 | B | 600 | kd | = | 0.17 | nM | -9.769551 | MOAD | Kd=0.17nM | Q4JIM5 | Non-specific protein-tyrosine kinase | Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1 | 489.025 | 1.89644 | 107.71 | 7 | 33 | 4 | 8 | 0.402025 |
4xm6 | 2.352 | 2,015 | 41R | A | 801 | ic50 | = | 90 | uM | -4.045757 | MOAD | ic50=90.0uM | P15917 | Lethal factor | Cc1cc(S(=O)(=O)N(CC(C)C)[C@@H](C(=O)NO)C(C)C)ccc1F | 360.451 | 2.31082 | 86.71 | 7 | 24 | 2 | 4 | 0.576997 |
4xmb | 2.428 | 2,015 | 41P | A | 701 | kd | = | 44 | nM | -7.356547 | MOAD | Kd=44.0nM | Q14145 | Kelch-like ECH-associated protein 1 | COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1 | 612.686 | 2.2182 | 179.4 | 12 | 42 | 2 | 8 | 0.24437 |
4xmo | 1.75 | 2,015 | 46G | A | 1401 | ic50 | = | 2 | nM | -8.69897 | MOAD | ic50=2.0nM | P08581 | Hepatocyte growth factor receptor | COc1cnc2ccc([C@@](C)(F)c3nnc4c(F)cc(-c5cc(C)no5)cn34)cc2c1 | 421.407 | 4.62162 | 78.34 | 4 | 31 | 0 | 7 | 0.421346 |
4xnv | 2.2 | 2,015 | BUR | A | 1101 | ki | = | 161 | nM | -6.793174 | MOAD | Ki=161.0nM | null | null | CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1 | 445.441 | 6.714 | 72.48 | 5 | 32 | 2 | 4 | 0.457609 |
4xo8 | 1.698 | 2,016 | KGM | A | 501 | kd | = | 1.1 | nM | -8.958607 | MOAD | Kd=1.1nM | P08191 | Protein FimH | CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | 278.345 | -0.2267 | 99.38 | 8 | 19 | 4 | 6 | 0.457892 |
4xo8 | 1.698 | 2,016 | KGM | B | 501 | kd | = | 1.1 | nM | -8.958607 | MOAD | Kd=1.1nM | P08191 | Protein FimH | CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | 278.345 | -0.2267 | 99.38 | 8 | 19 | 4 | 6 | 0.457892 |
4xoc | 1.42 | 2,016 | KGM | A | 501 | kd | = | 3 | nM | -8.522879 | MOAD | Kd=3.0nM | Q0T8Y8 | FimH protein | CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | 278.345 | -0.2267 | 99.38 | 8 | 19 | 4 | 6 | 0.457892 |
4xoc | 1.42 | 2,016 | KGM | B | 501 | kd | = | 3 | nM | -8.522879 | MOAD | Kd=3.0nM | Q0T8Y8 | FimH protein | CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | 278.345 | -0.2267 | 99.38 | 8 | 19 | 4 | 6 | 0.457892 |
4xoe | 2.4 | 2,016 | KGM | A | 301 | kd | = | 9.9 | uM | -5.004365 | MOAD | Kd=9.9uM | Q0T8Y8 | FimH protein | CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | 278.345 | -0.2267 | 99.38 | 8 | 19 | 4 | 6 | 0.457892 |
4xoo | 2.1 | 2,016 | FMN | A | 501 | kd | = | 14.7 | uM | -4.832683 | MOAD | Kd=14.7uM | P9WP79,P9WP79 | Coenzyme F420:L-glutamate ligase,Coenzyme F420:L-glutamate ligase | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
4xoo | 2.1 | 2,016 | FMN | B | 501 | kd | = | 14.7 | uM | -4.832683 | MOAD | Kd=14.7uM | P9WP79,P9WP79 | Coenzyme F420:L-glutamate ligase,Coenzyme F420:L-glutamate ligase | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
4xoo | 2.1 | 2,016 | FMN | C | 501 | kd | = | 14.7 | uM | -4.832683 | MOAD | Kd=14.7uM | P9WP79,P9WP79 | Coenzyme F420:L-glutamate ligase,Coenzyme F420:L-glutamate ligase | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
4xoo | 2.1 | 2,016 | FMN | D | 501 | kd | = | 14.7 | uM | -4.832683 | MOAD | Kd=14.7uM | P9WP79,P9WP79 | Coenzyme F420:L-glutamate ligase,Coenzyme F420:L-glutamate ligase | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
4xqa | 1.4072 | 2,015 | 423 | B | 401 | kd | = | 10.3 | uM | -4.987163 | MOAD | Kd=10.3uM | Q64823,Q64823,Q64823 | Fiber,Fiber,Fiber | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OCc2cn(CC[NH+](CCn3cc(CO[C@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)nn3)CCn3cc(CO[C@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)nn3)nn2)(C(=O)[O-])C[C@@H]1O | 1,264.176 | -16.2594 | 602.4 | 33 | 88 | 16 | 36 | 0.026921 |
4xqb | 1.597 | 2,015 | 425 | A | 401 | kd | = | 163.4 | uM | -3.786748 | MOAD | Kd=163.4uM | Q64823,Q64823,Q64823 | Fiber,Fiber,Fiber | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OCCc2cn(CC[NH+](CCn3cc(CCO[C@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)nn3)CCn3cc(CCO[C@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)nn3)nn2)(C(=O)[O-])C[C@@H]1O | 1,306.257 | -16.1319 | 602.4 | 36 | 91 | 16 | 36 | 0.025701 |
4xrq | 1.95 | 2,015 | 1B0 | A | 301 | kd | = | 0.232 | uM | -6.634512 | MOAD | Kd=0.232uM | P12493 | Capsid protein p24 | Cc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccccc1 | 425.532 | 4.40932 | 65.2 | 7 | 32 | 2 | 2 | 0.460668 |
4xrx | 3.2 | 2,015 | 42V | A | 502 | ki | = | 1,200 | nM | -5.920819 | BindingDB | Ki=1200nM | O75874,O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic | CN1C(=O)C(=Cc2ccc(=O)[nH]c2)NC1=S | 235.268 | 0.0623 | 65.2 | 1 | 16 | 2 | 3 | 0.533526 |
4xry | 2.5 | 2,015 | SI5 | A | 602 | ic50 | = | 13.9 | uM | -4.856985 | MOAD | ic50=13.9uM | P10635 | Cytochrome P450 2D6 | Cn1cc([C@H]2C[C@H]3CSC(N)=[NH+][C@@]3(c3ccc(F)cc3F)CO2)cn1 | 365.429 | 0.8135 | 67.04 | 2 | 25 | 2 | 5 | 0.8268 |
4xry | 2.5 | 2,015 | SI5 | B | 602 | ic50 | = | 13.9 | uM | -4.856985 | MOAD | ic50=13.9uM | P10635 | Cytochrome P450 2D6 | Cn1cc([C@H]2C[C@H]3CSC(N)=[NH+][C@@]3(c3ccc(F)cc3F)CO2)cn1 | 365.429 | 0.8135 | 67.04 | 2 | 25 | 2 | 5 | 0.8268 |
4xry | 2.5 | 2,015 | SI5 | C | 602 | ic50 | = | 13.9 | uM | -4.856985 | MOAD | ic50=13.9uM | P10635 | Cytochrome P450 2D6 | Cn1cc([C@H]2C[C@H]3CSC(N)=[NH+][C@@]3(c3ccc(F)cc3F)CO2)cn1 | 365.429 | 0.8135 | 67.04 | 2 | 25 | 2 | 5 | 0.8268 |
4xry | 2.5 | 2,015 | SI5 | D | 602 | ic50 | = | 13.9 | uM | -4.856985 | MOAD | ic50=13.9uM | P10635 | Cytochrome P450 2D6 | Cn1cc([C@H]2C[C@H]3CSC(N)=[NH+][C@@]3(c3ccc(F)cc3F)CO2)cn1 | 365.429 | 0.8135 | 67.04 | 2 | 25 | 2 | 5 | 0.8268 |
4xs3 | 3.291 | 2,016 | 42W | A | 501 | ki | = | 32,900 | nM | -4.482804 | BindingDB | Ki=32900nM | O75874,O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic | CN1C(=O)C(=Cc2ccc(=O)n(Cc3ccccc3)c2)NC1=S | 325.393 | 1.584 | 54.34 | 3 | 23 | 1 | 4 | 0.687657 |
4xs3 | 3.291 | 2,016 | 42W | B | 501 | ki | = | 32,900 | nM | -4.482804 | BindingDB | Ki=32900nM | O75874,O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic | CN1C(=O)C(=Cc2ccc(=O)n(Cc3ccccc3)c2)NC1=S | 325.393 | 1.584 | 54.34 | 3 | 23 | 1 | 4 | 0.687657 |
4xt2 | 1.698 | 2,015 | 43L | A | 401 | kd | = | 63 | nM | -7.200659 | MOAD | Kd=63.0nM | Q99814 | Endothelial PAS domain-containing protein 1 | Brc1cccc([C@@H]2C[C@H](c3cccc(Br)c3)n3nnnc3N2)c1 | 435.123 | 4.3444 | 55.63 | 2 | 23 | 1 | 5 | 0.651069 |
4xt2 | 1.698 | 2,015 | 43L | C | 401 | kd | = | 63 | nM | -7.200659 | MOAD | Kd=63.0nM | Q99814 | Endothelial PAS domain-containing protein 1 | Brc1cccc([C@@H]2C[C@H](c3cccc(Br)c3)n3nnnc3N2)c1 | 435.123 | 4.3444 | 55.63 | 2 | 23 | 1 | 5 | 0.651069 |
4xt7 | 2.3 | 2,016 | TOP | A | 302 | ic50 | = | 93.5 | uM | -4.029188 | MOAD | ic50=93.5uM | P71968 | Rv2671 | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 290.323 | 1.2576 | 105.51 | 5 | 21 | 2 | 7 | 0.853356 |
4xt8 | 1.95 | 2,016 | TMQ | A | 302 | ic50 | = | 0.28 | uM | -6.552842 | MOAD | ic50=0.28uM | P71968 | Rv2671 | COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC | 369.425 | 2.74052 | 117.54 | 6 | 27 | 3 | 8 | 0.606983 |
4xt9 | 2.25 | 2,015 | 43V | A | 601 | ic50 | = | 158 | nM | -6.801343 | BindingDB | IC50=158nM,EC50=3162nM | P51449 | Nuclear receptor ROR-gamma | CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cc(Cl)ccc3Cl)c(-c3ccccc3)s2)cc1 | 531.486 | 6.7587 | 76.13 | 7 | 34 | 1 | 5 | 0.28602 |
4xta | 2.5 | 2,015 | DIF | A | 501 | ic50 | = | 3.7 | uM | -5.431798 | MOAD | ic50=3.7uM | P37231 | Peroxisome proliferator-activated receptor gamma | O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl | 295.145 | 3.0294 | 52.16 | 4 | 19 | 1 | 3 | 0.942916 |
4xta | 2.5 | 2,015 | DIF | B | 501 | ic50 | = | 3.7 | uM | -5.431798 | MOAD | ic50=3.7uM | P37231 | Peroxisome proliferator-activated receptor gamma | O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl | 295.145 | 3.0294 | 52.16 | 4 | 19 | 1 | 3 | 0.942916 |
4xtv | 1.45000836498 | 2,015 | 44K | A | 301 | kd | = | 0.54 | nM | -9.267606 | MOAD | Kd=0.54nM | I6YFP0 | Bifunctional ligase/repressor BirA | Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CNS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C1 | 537.672 | 0.4261 | 186.02 | 10 | 36 | 5 | 10 | 0.211518 |
4xtv | 1.45000836498 | 2,015 | 44K | B | 301 | kd | = | 0.54 | nM | -9.267606 | MOAD | Kd=0.54nM | I6YFP0,I6YFP0 | Bifunctional ligase/repressor BirA,Bifunctional ligase/repressor BirA | Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CNS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C1 | 537.672 | 0.4261 | 186.02 | 10 | 36 | 5 | 10 | 0.211518 |
4xtw | 2.30014472832 | 2,015 | 44M | A | 301 | kd | = | 0.933 | nM | -9.030118 | MOAD | Kd=0.933nM | I6YFP0 | Bifunctional ligase/repressor BirA | N=[N+]=N[C@@H]1[C@H](O)[C@@H](CNS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)O[C@H]1n1cnc2c(N)ncnc21 | 597.664 | -1.73783 | 265.79 | 11 | 40 | 7 | 14 | 0.066114 |
4xtw | 2.30014472832 | 2,015 | 44M | B | 300 | kd | = | 0.933 | nM | -9.030118 | MOAD | Kd=0.933nM | I6YFP0,I6YFP0 | Bifunctional ligase/repressor BirA,Bifunctional ligase/repressor BirA | N=[N+]=N[C@@H]1[C@H](O)[C@@H](CNS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)O[C@H]1n1cnc2c(N)ncnc21 | 597.664 | -1.73783 | 265.79 | 11 | 40 | 7 | 14 | 0.066114 |
4xtx | 2.30010327849 | 2,015 | 590 | A | 301 | kd | = | 0.027 | nM | -10.568636 | MOAD | Kd=0.027nM | I6YFP0 | Bifunctional ligase/repressor BirA | N=[N+]=N[C@H]1[C@H](O)[C@@H](COS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)O[C@H]1n1cnc2c(N)ncnc21 | 598.648 | -1.31083 | 262.99 | 11 | 40 | 6 | 15 | 0.076181 |
4xtx | 2.30010327849 | 2,015 | 590 | B | 300 | kd | = | 0.027 | nM | -10.568636 | MOAD | Kd=0.027nM | I6YFP0,I6YFP0 | Bifunctional ligase/repressor BirA,Bifunctional ligase/repressor BirA | N=[N+]=N[C@H]1[C@H](O)[C@@H](COS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)O[C@H]1n1cnc2c(N)ncnc21 | 598.648 | -1.31083 | 262.99 | 11 | 40 | 6 | 15 | 0.076181 |
4xty | 1.80002665982 | 2,015 | 44L | A | 301 | kd | = | 0.614 | nM | -9.211832 | MOAD | Kd=0.614nM | I6YFP0 | Bifunctional ligase/repressor BirA | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@H]1F | 573.633 | -1.3187 | 215.48 | 10 | 38 | 6 | 12 | 0.14473 |
4xty | 1.80002665982 | 2,015 | 44L | B | 301 | kd | = | 0.614 | nM | -9.211832 | MOAD | Kd=0.614nM | I6YFP0,I6YFP0 | Bifunctional ligase/repressor BirA,Bifunctional ligase/repressor BirA | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@H]1F | 573.633 | -1.3187 | 215.48 | 10 | 38 | 6 | 12 | 0.14473 |
4xtz | 1.90000672805 | 2,015 | 594 | A | 301 | kd | = | 0.153 | nM | -9.815309 | MOAD | Kd=0.153nM | I6YFP0 | Bifunctional ligase/repressor BirA | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@@H]1F | 574.617 | -0.8917 | 212.68 | 10 | 38 | 5 | 13 | 0.172656 |
4xtz | 1.90000672805 | 2,015 | 594 | B | 301 | kd | = | 0.153 | nM | -9.815309 | MOAD | Kd=0.153nM | I6YFP0,I6YFP0 | Bifunctional ligase/repressor BirA,Bifunctional ligase/repressor BirA | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@@H]1F | 574.617 | -0.8917 | 212.68 | 10 | 38 | 5 | 13 | 0.172656 |
4xu0 | 1.60000175048 | 2,015 | 44N | A | 301 | kd | = | 0.769 | nM | -9.114074 | MOAD | Kd=0.769nM | I6YFP0 | Bifunctional ligase/repressor BirA | C[C@@]1(O)[C@H](O)[C@@H](COS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)O[C@H]1n1cnc2c(N)ncnc21 | 586.653 | -1.4788 | 232.91 | 10 | 39 | 6 | 14 | 0.137863 |
4xu0 | 1.60000175048 | 2,015 | 44N | B | 301 | kd | = | 0.769 | nM | -9.114074 | MOAD | Kd=0.769nM | I6YFP0,I6YFP0 | Bifunctional ligase/repressor BirA,Bifunctional ligase/repressor BirA | C[C@@]1(O)[C@H](O)[C@@H](COS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)O[C@H]1n1cnc2c(N)ncnc21 | 586.653 | -1.4788 | 232.91 | 10 | 39 | 6 | 14 | 0.137863 |
4xu1 | 1.70001332019 | 2,015 | 44O | A | 301 | kd | = | 0.324 | nM | -9.489455 | MOAD | Kd=0.324nM | I6YFP0 | Bifunctional ligase/repressor BirA | Nc1ncnc2c1ncn2[C@H]1C[NH2+]C[C@@H](COS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)O1 | 556.651 | -2.0273 | 209.06 | 10 | 37 | 5 | 12 | 0.159154 |
4xu1 | 1.70001332019 | 2,015 | 44O | B | 301 | kd | = | 0.324 | nM | -9.489455 | MOAD | Kd=0.324nM | I6YFP0 | Bifunctional ligase/repressor BirA | Nc1ncnc2c1ncn2[C@H]1C[NH2+]C[C@@H](COS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)O1 | 556.651 | -2.0273 | 209.06 | 10 | 37 | 5 | 12 | 0.159154 |
4xu2 | 1.85002844216 | 2,015 | 44Q | A | 300 | kd | = | 0.592 | nM | -9.227678 | MOAD | Kd=0.592nM | I6YFP0 | Bifunctional ligase/repressor BirA | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C[C@H]1O | 555.643 | -1.2667 | 215.48 | 10 | 37 | 6 | 12 | 0.150075 |
4xu2 | 1.85002844216 | 2,015 | 44Q | B | 300 | kd | = | 0.592 | nM | -9.227678 | MOAD | Kd=0.592nM | I6YFP0,I6YFP0 | Bifunctional ligase/repressor BirA,Bifunctional ligase/repressor BirA | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C[C@H]1O | 555.643 | -1.2667 | 215.48 | 10 | 37 | 6 | 12 | 0.150075 |
4xu3 | 2.24267703977 | 2,015 | 44R | A | 301 | kd | = | 0.315 | nM | -9.501689 | MOAD | Kd=0.315nM | I6YFP0 | Bifunctional ligase/repressor BirA | Nc1ncnc2c1ncn2COCCNS(=O)(=O)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 513.606 | -0.941 | 195.25 | 12 | 34 | 5 | 11 | 0.174464 |
4xu3 | 2.24267703977 | 2,015 | 44R | B | 300 | kd | = | 0.315 | nM | -9.501689 | MOAD | Kd=0.315nM | I6YFP0,I6YFP0 | Bifunctional ligase/repressor BirA,Bifunctional ligase/repressor BirA | Nc1ncnc2c1ncn2COCCNS(=O)(=O)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 513.606 | -0.941 | 195.25 | 12 | 34 | 5 | 11 | 0.174464 |
4xua | 1.75 | 2,015 | 43C | A | 2005 | ic50 | = | 26 | uM | -4.585027 | MOAD | ic50=26.0uM | Q9UIF8 | Bromodomain adjacent to zinc finger domain protein 2B | Cc1cn(CCn2cnc(-c3ccccc3)c2-c2ccc(C#N)cc2)nn1 | 354.417 | 3.6889 | 72.32 | 5 | 27 | 0 | 6 | 0.54784 |
4xub | 1.98 | 2,015 | 43D | A | 2001 | ic50 | = | 1.07 | uM | -5.970616 | MOAD | ic50=1.07uM | Q9UIF8 | Bromodomain adjacent to zinc finger domain protein 2B | Cc1cn(CCn2cnc(-c3cnn(C)c3)c2-c2ccc(C#N)cc2)nn1 | 358.409 | 2.4224 | 90.14 | 5 | 27 | 0 | 8 | 0.546397 |
4xuc | 1.8 | 2,015 | 43G | A | 301 | ic50 | = | 1,100 | nM | -5.958607 | MOAD | ic50=1100.0nM | P21964 | Catechol O-methyltransferase | O=c1ccn(-c2cccc(-c3ccccc3)c2)cc1O | 263.296 | 3.2101 | 42.23 | 2 | 20 | 1 | 3 | 0.771052 |
4xue | 2.3 | 2,015 | 43J | A | 301 | ic50 | > | 5,000 | nM | -5.30103 | MOAD | ic50>5000.0nM | P21964,P21964 | Catechol O-methyltransferase,Catechol O-methyltransferase | Cn1c(-c2cccc(-c3ccccc3)c2)ncc(O)c1=O | 278.311 | 2.8199 | 55.12 | 2 | 21 | 1 | 4 | 0.783895 |
4xue | 2.3 | 2,015 | 43J | B | 301 | ic50 | > | 5,000 | nM | -5.30103 | MOAD | ic50>5000.0nM | P21964 | Catechol O-methyltransferase | Cn1c(-c2cccc(-c3ccccc3)c2)ncc(O)c1=O | 278.311 | 2.8199 | 55.12 | 2 | 21 | 1 | 4 | 0.783895 |
4xuf | 3.2 | 2,015 | P30 | A | 1001 | kd | = | 1.6 | nM | -8.79588 | BindingDB | Kd=1.6nM,IC50=69nM | P36888 | Receptor-type tyrosine-protein kinase FLT3 | CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCC[NH+]5CCOCC5)ccc34)cc2)no1 | 561.688 | 4.4394 | 107.36 | 7 | 40 | 3 | 8 | 0.271312 |
4xuf | 3.2 | 2,015 | P30 | B | 1001 | kd | = | 1.6 | nM | -8.79588 | BindingDB | Kd=1.6nM,IC50=69nM | P36888 | Receptor-type tyrosine-protein kinase FLT3 | CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCC[NH+]5CCOCC5)ccc34)cc2)no1 | 561.688 | 4.4394 | 107.36 | 7 | 40 | 3 | 8 | 0.271312 |
4xuh | 2.22 | 2,016 | SFI | A | 501 | ic50 | = | 1.87 | uM | -5.728158 | MOAD | ic50=1.87uM | P37231 | Peroxisome proliferator-activated receptor gamma | CSc1ccc(C=C2C(C)=C(CC(=O)[O-])c3cc(F)ccc32)cc1 | 339.411 | 4.0153 | 40.13 | 4 | 24 | 0 | 3 | 0.790186 |
4xuh | 2.22 | 2,016 | SFI | A | 502 | ic50 | = | 1.87 | uM | -5.728158 | MOAD | ic50=1.87uM | P37231 | Peroxisome proliferator-activated receptor gamma | CSc1ccc(C=C2C(C)=C(CC(=O)[O-])c3cc(F)ccc32)cc1 | 339.411 | 4.0153 | 40.13 | 4 | 24 | 0 | 3 | 0.790186 |
4xuh | 2.22 | 2,016 | SFI | B | 502 | ic50 | = | 1.87 | uM | -5.728158 | MOAD | ic50=1.87uM | P37231 | Peroxisome proliferator-activated receptor gamma | CSc1ccc(C=C2C(C)=C(CC(=O)[O-])c3cc(F)ccc32)cc1 | 339.411 | 4.0153 | 40.13 | 4 | 24 | 0 | 3 | 0.790186 |
4xuh | 2.22 | 2,016 | SFI | B | 501 | ic50 | = | 1.87 | uM | -5.728158 | MOAD | ic50=1.87uM | P37231 | Peroxisome proliferator-activated receptor gamma | CSc1ccc(C=C2C(C)=C(CC(=O)[O-])c3cc(F)ccc32)cc1 | 339.411 | 4.0153 | 40.13 | 4 | 24 | 0 | 3 | 0.790186 |
4xum | 2.4 | 2,015 | IMN | A | 501 | ic50 | = | 21.3 | uM | -4.67162 | MOAD | ic50=21.3uM | P37231 | Peroxisome proliferator-activated receptor gamma | COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1 | 356.785 | 2.59262 | 71.36 | 4 | 25 | 0 | 5 | 0.72001 |
4xum | 2.4 | 2,015 | IMN | A | 502 | ic50 | = | 21.3 | uM | -4.67162 | MOAD | ic50=21.3uM | P37231 | Peroxisome proliferator-activated receptor gamma | COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1 | 356.785 | 2.59262 | 71.36 | 4 | 25 | 0 | 5 | 0.72001 |
4xum | 2.4 | 2,015 | IMN | B | 501 | ic50 | = | 21.3 | uM | -4.67162 | MOAD | ic50=21.3uM | P37231 | Peroxisome proliferator-activated receptor gamma | COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1 | 356.785 | 2.59262 | 71.36 | 4 | 25 | 0 | 5 | 0.72001 |
4xv1 | 2.47 | 2,015 | 904 | A | 801 | ic50 | = | 0.0042 | uM | -8.376751 | MOAD | ic50=0.0042uM | P15056,P15056 | Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf | CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(C5CC5)nc4)cc23)c1F | 512.542 | 4.0149 | 120.94 | 8 | 36 | 2 | 6 | 0.344235 |
4xv2 | 2.5 | 2,015 | P06 | A | 801 | ic50 | = | 0.00539 | uM | -8.268411 | MOAD | ic50=0.00539uM | P15056,P15056 | Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf | CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1 | 519.574 | 5.3649 | 110.86 | 5 | 35 | 2 | 7 | 0.367049 |
4xv2 | 2.5 | 2,015 | P06 | B | 801 | ic50 | = | 0.00539 | uM | -8.268411 | MOAD | ic50=0.00539uM | P15056,P15056 | Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf | CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1 | 519.574 | 5.3649 | 110.86 | 5 | 35 | 2 | 7 | 0.367049 |
4xv4 | 1.69 | 2,015 | 25T | A | 303 | kd | = | 68 | mM | -1.167491 | MOAD | Kd=68.0mM | P00431 | Cytochrome c peroxidase, mitochondrial | Cc1cnc(N)s1 | 114.173 | 1.03372 | 38.91 | 0 | 7 | 1 | 3 | 0.546847 |
4xv4 | 1.69 | 2,015 | 25T | A | 302 | kd | = | 68 | mM | -1.167491 | MOAD | Kd=68.0mM | P00431 | Cytochrome c peroxidase, mitochondrial | Cc1cnc(N)s1 | 114.173 | 1.03372 | 38.91 | 0 | 7 | 1 | 3 | 0.546847 |
4xv9 | 2.0 | 2,015 | 1OO | A | 801 | ic50 | = | 0.19 | uM | -6.721246 | MOAD | ic50=0.19uM | P15056 | Serine/threonine-protein kinase B-raf | O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2ncc(Cl)cc12 | 515.847 | 5.5451 | 91.92 | 5 | 34 | 2 | 4 | 0.269362 |
4xve | 1.55 | 2,015 | WDS | A | 402 | ic50 | = | 2.9 | uM | -5.537602 | MOAD | ic50=2.9uM | P42330 | Aldo-keto reductase family 1 member C3 | CCCCCn1c(SCc2ccccn2)nc2cc(C(=O)N3CCCC3)ccc2c1=O | 436.581 | 4.51 | 68.09 | 8 | 31 | 0 | 6 | 0.295223 |
4xwy | 2.35 | 2,015 | 43O | A | 802 | ic50 | = | 54 | nM | -7.267606 | MOAD | ic50=54.0nM | P35270 | Sepiapterin reductase | COCC(=O)NCCc1c(C)[nH]c2ccc(O)cc12 | 262.309 | 1.48702 | 74.35 | 5 | 19 | 3 | 3 | 0.763883 |
4xwy | 2.35 | 2,015 | 43O | B | 302 | ic50 | = | 54 | nM | -7.267606 | MOAD | ic50=54.0nM | P35270 | Sepiapterin reductase | COCC(=O)NCCc1c(C)[nH]c2ccc(O)cc12 | 262.309 | 1.48702 | 74.35 | 5 | 19 | 3 | 3 | 0.763883 |
4xwy | 2.35 | 2,015 | 43O | C | 302 | ic50 | = | 54 | nM | -7.267606 | MOAD | ic50=54.0nM | P35270 | Sepiapterin reductase | COCC(=O)NCCc1c(C)[nH]c2ccc(O)cc12 | 262.309 | 1.48702 | 74.35 | 5 | 19 | 3 | 3 | 0.763883 |
4xwy | 2.35 | 2,015 | 43O | D | 302 | ic50 | = | 54 | nM | -7.267606 | MOAD | ic50=54.0nM | P35270 | Sepiapterin reductase | COCC(=O)NCCc1c(C)[nH]c2ccc(O)cc12 | 262.309 | 1.48702 | 74.35 | 5 | 19 | 3 | 3 | 0.763883 |
4xx3 | 2.4 | 2,015 | 70X | A | 502 | ki | = | 56 | nM | -7.251812 | MOAD | Ki=56.0nM | P00797 | Renin | CC(C)[C@]1(C)CC(=O)N(Cc2cccc(C(=O)NCc3ccccc3)c2)C(=[NH2+])N1 | 393.511 | 1.4683 | 87.03 | 6 | 29 | 3 | 2 | 0.69457 |
4xx3 | 2.4 | 2,015 | 70X | B | 502 | ki | = | 56 | nM | -7.251812 | MOAD | Ki=56.0nM | P00797 | Renin | CC(C)[C@]1(C)CC(=O)N(Cc2cccc(C(=O)NCc3ccccc3)c2)C(=[NH2+])N1 | 393.511 | 1.4683 | 87.03 | 6 | 29 | 3 | 2 | 0.69457 |
4xx4 | 2.4 | 2,015 | 70Y | A | 502 | ki | = | 44 | nM | -7.356547 | MOAD | Ki=44.0nM | P00797 | Renin | CC(C)[C@]1(C)CC(=O)N(Cc2cccc(N3C[C@@H](c4ccccc4)CC3=O)c2)C(=[NH2+])N1 | 419.549 | 2.0588 | 78.24 | 5 | 31 | 2 | 2 | 0.778771 |
4xx4 | 2.4 | 2,015 | 70Y | B | 501 | ki | = | 44 | nM | -7.356547 | MOAD | Ki=44.0nM | P00797 | Renin | CC(C)[C@]1(C)CC(=O)N(Cc2cccc(N3C[C@@H](c4ccccc4)CC3=O)c2)C(=[NH2+])N1 | 419.549 | 2.0588 | 78.24 | 5 | 31 | 2 | 2 | 0.778771 |
4xx5 | 2.76 | 2,015 | 43R | A | 1201 | ki | = | 0.048 | nM | -10.318759 | BindingDB | Ki=0.048000nM | P48736 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | COc1cncc(N2CCc3nc(NC(C)=O)sc3C2)c1 | 304.375 | 2.0678 | 67.35 | 3 | 21 | 1 | 6 | 0.939957 |
4xxs | 1.86 | 2,015 | SI5 | A | 401 | ic50 | = | 52 | nM | -7.283997 | MOAD | ic50=52.0nM | P56817 | Beta-secretase 1 | Cn1cc([C@H]2C[C@H]3CSC(N)=[NH+][C@@]3(c3ccc(F)cc3F)CO2)cn1 | 365.429 | 0.8135 | 67.04 | 2 | 25 | 2 | 5 | 0.8268 |
4xy2 | 2.03 | 2,015 | 490 | A | 803 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | Q9Y233,Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A,cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Cn1cc(-c2ccc(=O)n(C)c2)c(COc2ccc(-c3cccc4c3ncn4C)cc2)n1 | 425.492 | 3.9185 | 66.87 | 5 | 32 | 0 | 7 | 0.428121 |
4xy8 | 1.7 | 2,015 | 43U | A | 201 | kd | = | 397 | nM | -6.401209 | MOAD | Kd=397.0nM | Q9H8M2 | Bromodomain-containing protein 9 | COc1ccc(Br)cc1-c1nc(N)nc2[nH]cnc12 | 320.15 | 2.3732 | 89.71 | 2 | 19 | 2 | 5 | 0.756468 |
4xy9 | 1.83 | 2,015 | 43U | A | 202 | kd | = | 4,651 | nM | -5.332454 | MOAD | Kd=4651.0nM | O60885 | Bromodomain-containing protein 4 | COc1ccc(Br)cc1-c1nc(N)nc2[nH]cnc12 | 320.15 | 2.3732 | 89.71 | 2 | 19 | 2 | 5 | 0.756468 |
4xya | 2.05 | 2,015 | 43S | A | 201 | kd | = | 1,370 | nM | -5.863279 | MOAD | Kd=1370.0nM | O60885 | Bromodomain-containing protein 4 | Nc1nc(-c2cc(Br)cc3ccoc23)c2nc[nH]c2n1 | 330.145 | 3.1108 | 93.62 | 1 | 20 | 2 | 5 | 0.559205 |
4xyf | 1.85 | 2,015 | 44X | A | 1401 | ic50 | = | 1 | nM | -9 | BindingDB | IC50=1.000000nM | P08581 | Hepatocyte growth factor receptor | COCCOc1cnc2ccc([C@H](C)c3nnc4c(F)cc(-c5cc(C)no5)cn34)cc2c1 | 447.47 | 4.55702 | 87.57 | 7 | 33 | 0 | 8 | 0.338134 |
4xz4 | 2.6 | 2,016 | 456 | A | 1201 | ki | = | 0.017 | nM | -10.769551 | BindingDB | Ki=0.017000nM | P48736 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | COc1cncc(N2CCc3nc(NC(C)=O)sc3C2)n1 | 305.363 | 1.4628 | 80.24 | 3 | 21 | 1 | 7 | 0.924536 |
4xz6 | 2.2 | 2,015 | TMO | A | 401 | kd | = | 1.6 | uM | -5.79588 | MOAD | Kd=1.6uM | Q5LT66 | Glycine betaine/proline ABC transporter, periplasmic substrate-binding protein | C[N+](C)(C)[O-] | 75.111 | 0.1904 | 23.06 | 0 | 5 | 0 | 1 | 0.297545 |
4xz6 | 2.2 | 2,015 | TMO | B | 401 | kd | = | 1.6 | uM | -5.79588 | MOAD | Kd=1.6uM | Q5LT66 | Glycine betaine/proline ABC transporter, periplasmic substrate-binding protein | C[N+](C)(C)[O-] | 75.111 | 0.1904 | 23.06 | 0 | 5 | 0 | 1 | 0.297545 |
4xzh | 1.0 | 2,015 | 48I | A | 402 | kd | = | 91.1 | nM | -7.040482 | MOAD | Kd=91.1nM | P15121,P15121 | Aldose reductase,Aldose reductase | O=C([O-])Cn1ccc(=O)n(Cc2ccc(Cl)c([N+](=O)[O-])c2)c1=O | 338.683 | -0.6302 | 127.27 | 5 | 23 | 0 | 8 | 0.52719 |
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