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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3lbd | 2.4 | 1,999 | 9CR | A | 424 | kd | = | 148 | nM | -6.829738 | BindingDB | EC50=45nM,Kd=148nM,Ki=20nM,IC50=17nM | P13631 | RETINOIC ACID RECEPTOR GAMMA | CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)[O-])C(C)(C)CCC1 | 299.434 | 4.2679 | 40.13 | 5 | 22 | 0 | 2 | 0.561654 |
3lbj | 1.5 | 2,010 | WW8 | E | 112 | ec50 | = | 20,000 | nM | -4.69897 | BindingDB | EC50=20000nM | O15151 | Protein Mdm4 | C[NH+](C)CCC[N@@H+](C)[C@H]1CCN(C(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2Cc2ccc(Cl)cc2)C1 | 631.652 | 4.3173 | 62.8 | 10 | 44 | 3 | 3 | 0.215277 |
3lbj | 1.5 | 2,010 | WW8 | E | 1 | ec50 | = | 20,000 | nM | -4.69897 | BindingDB | EC50=20000nM | O15151 | Protein Mdm4 | C[NH+](C)CCC[N@H+](C)[C@H]1CCN(C(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2Cc2ccc(Cl)cc2)C1 | 631.652 | 4.3173 | 62.8 | 10 | 44 | 3 | 3 | 0.215277 |
3lbk | 2.3 | 2,010 | K23 | A | 1 | ki | = | 920 | nM | -6.036212 | BindingDB | Ki=920nM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | O=C([O-])c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)ncn1Cc1ccc(Cl)cc1 | 461.328 | 5.417 | 73.74 | 5 | 32 | 1 | 4 | 0.380131 |
3lbo | 1.1 | 2,010 | LDT | A | 600 | kd | = | 21.9 | nM | -7.659556 | MOAD | Kd=21.9nM | P15121 | Aldose reductase | O=C([O-])COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F | 415.235 | 2.3213 | 61.39 | 6 | 24 | 1 | 4 | 0.73448 |
3lbz | 2.3 | 2,010 | Z89 | B | 203 | kd | = | 138 | uM | -3.860121 | MOAD | Kd=138.0uM | P41182 | B-cell lymphoma 6 protein | O=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S | 455.267 | -0.7689 | 129.67 | 4 | 26 | 1 | 8 | 0.463127 |
3lbz | 2.3 | 2,010 | Z89 | A | 201 | kd | = | 138 | uM | -3.860121 | MOAD | Kd=138.0uM | P41182,P41182 | B-cell lymphoma 6 protein,B-cell lymphoma 6 protein | O=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S | 455.267 | -0.7689 | 129.67 | 4 | 26 | 1 | 8 | 0.463127 |
3lbz | 2.3 | 2,010 | Z89 | A | 202 | kd | = | 138 | uM | -3.860121 | MOAD | Kd=138.0uM | P41182,P41182 | B-cell lymphoma 6 protein,B-cell lymphoma 6 protein | O=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S | 455.267 | -0.7689 | 129.67 | 4 | 26 | 1 | 8 | 0.463127 |
3lc3 | 1.9 | 2,010 | IYX | A | 1 | ki | = | 5.9 | uM | -5.229148 | MOAD | Ki=5.9uM | P00740,P00740 | Coagulation factor IX,Coagulation factor IX | COc1ccc(-c2ccc3sc(C([NH3+])[NH3+])cc3c2)cc1OC | 316.426 | 2.0679 | 73.74 | 4 | 22 | 2 | 3 | 0.723175 |
3lc3 | 1.9 | 2,010 | IYX | A | 2 | ki | = | 5.9 | uM | -5.229148 | MOAD | Ki=5.9uM | P00740,P00740 | Coagulation factor IX,Coagulation factor IX | COc1ccc(-c2ccc3sc(C([NH3+])[NH3+])cc3c2)cc1OC | 316.426 | 2.0679 | 73.74 | 4 | 22 | 2 | 3 | 0.723175 |
3lc3 | 1.9 | 2,010 | IYX | C | 1 | ki | = | 5.9 | uM | -5.229148 | MOAD | Ki=5.9uM | P00740,P00740 | Coagulation factor IX,Coagulation factor IX | COc1ccc(-c2ccc3sc(C([NH3+])[NH3+])cc3c2)cc1OC | 316.426 | 2.0679 | 73.74 | 4 | 22 | 2 | 3 | 0.723175 |
3lc3 | 1.9 | 2,010 | IYX | C | 2 | ki | = | 5.9 | uM | -5.229148 | MOAD | Ki=5.9uM | P00740,P00740 | Coagulation factor IX,Coagulation factor IX | COc1ccc(-c2ccc3sc(C([NH3+])[NH3+])cc3c2)cc1OC | 316.426 | 2.0679 | 73.74 | 4 | 22 | 2 | 3 | 0.723175 |
3lcd | 2.5 | 2,010 | BDY | A | 923 | ic50 | = | 40 | nM | -7.39794 | MOAD | ic50=40.0nM | P07333 | Macrophage colony-stimulating factor 1 receptor | Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3C[NH+]3CCCC3)cc2)nc1NCc1c(Cl)cccc1Cl | 526.492 | 3.928 | 88.58 | 7 | 36 | 3 | 5 | 0.43448 |
3lco | 3.4 | 2,010 | LC0 | A | 999 | ic50 | = | 143 | nM | -6.844664 | BindingDB | IC50=143nM | P07333 | Macrophage colony-stimulating factor 1 receptor | COc1ccc(COc2cnc(COc3nc(-c4cnn(C)c4)cnc3N)cc2OC)cc1 | 448.483 | 3.0295 | 119.43 | 9 | 33 | 1 | 10 | 0.411855 |
3lcu | 2.1 | 2,010 | SAH | A | 6732 | kd | = | 300 | uM | -3.522879 | MOAD | Kd=300.0uM | Q7M0R2 | Sisomicin-gentamicin resistance methylase Sgm | 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 |
3lcv | 2.0 | 2,010 | SAM | B | 301 | kd | = | 18 | uM | -4.744727 | MOAD | Kd=18.0uM | Q7M0R2 | Sisomicin-gentamicin resistance methylase Sgm | C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 399.453 | -3.9737 | 187.08 | 7 | 27 | 4 | 10 | 0.336655 |
3ld5 | 1.27 | 2,010 | LDT | A | 600 | kd | = | 1.19 | uM | -5.924453 | MOAD | Kd=1.19uM | P15121 | Aldose reductase | O=C([O-])COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F | 415.235 | 2.3213 | 61.39 | 6 | 24 | 1 | 4 | 0.73448 |
3ldp | 2.2 | 2,011 | 3P1 | B | 502 | kd | = | 2.41 | uM | -5.617983 | MOAD | Kd=2.41uM | P11021 | 78 kDa glucose-regulated protein | Nc1ncnc2c1nc(NCc1ccc3ccccc3n1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 423.433 | 0.1803 | 164.46 | 5 | 31 | 5 | 11 | 0.29893 |
3ldp | 2.2 | 2,011 | 3P1 | A | 408 | kd | = | 2.41 | uM | -5.617983 | MOAD | Kd=2.41uM | P11021 | 78 kDa glucose-regulated protein | Nc1ncnc2c1nc(NCc1ccc3ccccc3n1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 423.433 | 0.1803 | 164.46 | 5 | 31 | 5 | 11 | 0.29893 |
3ldq | 1.9 | 2,011 | 3P1 | A | 401 | kd | = | 2.41 | uM | -5.617983 | MOAD | Kd=2.41uM | P11142,Q99933 | Heat shock cognate 71 kDa protein,BAG family molecular chaperone regulator 1 | Nc1ncnc2c1nc(NCc1ccc3ccccc3n1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 423.433 | 0.1803 | 164.46 | 5 | 31 | 5 | 11 | 0.29893 |
3ldw | 2.47 | 2,010 | ZOL | A | 397 | ki | = | 10.7 | nM | -7.970616 | MOAD | Ki=10.7nM | A5K4U6,A5K4U6 | Farnesyl pyrophosphate synthase,Farnesyl pyrophosphate synthase | O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-] | 268.058 | -3.6434 | 164.43 | 4 | 16 | 1 | 9 | 0.545608 |
3ldw | 2.47 | 2,010 | ZOL | B | 397 | ki | = | 10.7 | nM | -7.970616 | MOAD | Ki=10.7nM | A5K4U6,A5K4U6 | Farnesyl pyrophosphate synthase,Farnesyl pyrophosphate synthase | O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-] | 268.058 | -3.6434 | 164.43 | 4 | 16 | 1 | 9 | 0.545608 |
3ldw | 2.47 | 2,010 | ZOL | C | 397 | ki | = | 10.7 | nM | -7.970616 | MOAD | Ki=10.7nM | A5K4U6,A5K4U6 | Farnesyl pyrophosphate synthase,Farnesyl pyrophosphate synthase | O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-] | 268.058 | -3.6434 | 164.43 | 4 | 16 | 1 | 9 | 0.545608 |
3ldw | 2.47 | 2,010 | ZOL | D | 397 | ki | = | 10.7 | nM | -7.970616 | MOAD | Ki=10.7nM | A5K4U6,A5K4U6 | Farnesyl pyrophosphate synthase,Farnesyl pyrophosphate synthase | O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-] | 268.058 | -3.6434 | 164.43 | 4 | 16 | 1 | 9 | 0.545608 |
3le6 | 2.0 | 2,010 | 2BZ | A | 299 | ic50 | = | 0.035 | uM | -7.455932 | MOAD | ic50=0.035uM | P24941 | Cell division protein kinase 2 | Cc1nnc2nc3ccc([N+](=O)[O-])cc3c(-c3ccccc3Cl)nc1-2 | 351.753 | 4.06162 | 94.7 | 2 | 25 | 0 | 6 | 0.398928 |
3le8 | 1.7 | 2,010 | 2B5 | B | 301 | kd | = | 860 | nM | -6.065502 | MOAD | Kd=860.0nM | P9WIL5 | Pantothenate synthetase | COc1ccc2c(c1)cc(CNC(=O)c1cc3ccccc3o1)n2CC(=O)[O-] | 377.376 | 2.076 | 96.53 | 6 | 28 | 1 | 6 | 0.554896 |
3le8 | 1.7 | 2,010 | 2B5 | A | 301 | kd | = | 860 | nM | -6.065502 | MOAD | Kd=860.0nM | P9WIL5 | Pantothenate synthetase | COc1ccc2c(c1)cc(CNC(=O)c1cc3ccccc3o1)n2CC(=O)[O-] | 377.376 | 2.076 | 96.53 | 6 | 28 | 1 | 6 | 0.554896 |
3le9 | 1.85 | 2,010 | 727 | A | 485 | ki | = | 6 | nM | -8.221849 | MOAD | Ki=6.0nM | P78536 | Disintegrin and metalloproteinase domain-containing protein 17 | COc1ccc2[nH]n(C[C@@]3(c4ccccc4)NC(=O)NC3=O)c(=O)c2c1 | 352.35 | 1.0731 | 105.22 | 4 | 26 | 3 | 5 | 0.610956 |
3le9 | 1.85 | 2,010 | 727 | B | 485 | ki | = | 6 | nM | -8.221849 | MOAD | Ki=6.0nM | P78536 | Disintegrin and metalloproteinase domain-containing protein 17 | COc1ccc2[nH]n(C[C@@]3(c4ccccc4)NC(=O)NC3=O)c(=O)c2c1 | 352.35 | 1.0731 | 105.22 | 4 | 26 | 3 | 5 | 0.610956 |
3lea | 2.0 | 2,010 | Z93 | A | 1 | ki | = | 0.8 | nM | -9.09691 | MOAD | Ki=0.8nM | P78536,P78536 | Disintegrin and metalloproteinase domain-containing protein 17,Disintegrin and metalloproteinase domain-containing protein 17 | COc1ccc2c(c1)C(=O)[N+](C[C@@]1(c3ccc(-c4cccnc4)cc3)NC(=O)NC1=O)=C2 | 427.44 | 2.0773 | 100.4 | 5 | 32 | 2 | 5 | 0.479736 |
3lea | 2.0 | 2,010 | Z93 | B | 2 | ki | = | 0.8 | nM | -9.09691 | MOAD | Ki=0.8nM | P78536,P78536 | Disintegrin and metalloproteinase domain-containing protein 17,Disintegrin and metalloproteinase domain-containing protein 17 | COc1ccc2c(c1)C(=O)[N+](C[C@@]1(c3ccc(-c4cccnc4)cc3)NC(=O)NC1=O)=C2 | 427.44 | 2.0773 | 100.4 | 5 | 32 | 2 | 5 | 0.479736 |
3len | 1.21 | 2,011 | ZST | A | 600 | kd | = | 2.56 | uM | -5.59176 | MOAD | Kd=2.56uM | P15121 | Aldose reductase | O=C([O-])Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12 | 418.376 | 2.3657 | 87.91 | 4 | 29 | 0 | 7 | 0.50784 |
3lep | 0.99 | 2,010 | 388 | A | 600 | kd | = | 0.11 | uM | -6.958607 | MOAD | Kd=0.11uM | P15121 | Aldose reductase | O=C([O-])COc1cc(Cl)ccc1C(=O)NCc1ccc(Br)cc1F | 415.622 | 2.3003 | 78.46 | 6 | 24 | 1 | 4 | 0.785179 |
3lf0 | 2.4 | 2,010 | ATP | A | 701 | kd | = | 1.93 | uM | -5.714443 | MOAD | Kd=1.93uM | P9WN31,P9WN31 | Nitrogen regulatory protein P-II,Nitrogen regulatory protein P-II | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
3lf0 | 2.4 | 2,010 | ATP | B | 701 | kd | = | 1.93 | uM | -5.714443 | MOAD | Kd=1.93uM | P9WN31,P9WN31 | Nitrogen regulatory protein P-II,Nitrogen regulatory protein P-II | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
3lf0 | 2.4 | 2,010 | ATP | C | 701 | kd | = | 1.93 | uM | -5.714443 | MOAD | Kd=1.93uM | P9WN31,P9WN31 | Nitrogen regulatory protein P-II,Nitrogen regulatory protein P-II | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
3lfa | 2.1 | 2,011 | 1N1 | A | 361 | kd | = | 230 | nM | -6.638272 | BindingDB | Kd=230nM,IC50=100nM,EC50=470nM | Q16539 | Mitogen-activated protein kinase 14 | 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 |
3lfb | 2.6 | 2,011 | Z87 | A | 361 | kd | = | 990 | nM | -6.004365 | BindingDB | Kd=990nM | Q16539 | Mitogen-activated protein kinase 14 | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2nccs2)cc1 | 355.467 | 4.57872 | 71.84 | 3 | 25 | 2 | 5 | 0.722241 |
3lfc | 2.8 | 2,011 | Z86 | A | 361 | kd | = | 287 | nM | -6.542118 | BindingDB | Kd=287nM | Q16539 | Mitogen-activated protein kinase 14 | CC(C)(C)c1cc(NC(=O)Nc2nc(CCOCc3ccccc3)cs2)n(-c2ccc(CC(=O)[O-])cc2)n1 | 532.646 | 4.322 | 121.2 | 10 | 38 | 2 | 8 | 0.293505 |
3lfd | 3.4 | 2,011 | Z85 | A | 361 | kd | = | 382 | nM | -6.417937 | BindingDB | Kd=382nM | Q16539 | Mitogen-activated protein kinase 14 | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2nc(CCOCc3ccccc3)cs2)cc1 | 489.645 | 6.33802 | 81.07 | 8 | 35 | 2 | 6 | 0.283128 |
3lfe | 2.3 | 2,011 | Z84 | A | 361 | kd | = | 586 | nM | -6.232102 | BindingDB | IC50=586nM,Kd=586nM | Q16539 | Mitogen-activated protein kinase 14 | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2nc(CCOCc3ccncc3)cs2)cc1 | 490.633 | 5.73302 | 93.96 | 8 | 35 | 2 | 7 | 0.30757 |
3lff | 1.5 | 2,011 | Z83 | A | 362 | kd | = | 196 | nM | -6.707744 | BindingDB | IC50=135nM,Kd=196nM | Q16539 | Mitogen-activated protein kinase 14 | CC(C)(C)c1cc(NC(=O)Nc2nccs2)n(-c2ccc(CC(=O)[O-])cc2)n1 | 398.468 | 2.5627 | 111.97 | 5 | 28 | 2 | 7 | 0.68592 |
3lfn | 2.28 | 2,010 | A27 | A | 299 | ic50 | = | 3,160 | nM | -5.500313 | MOAD | ic50=3160.0nM | P24941 | Cell division protein kinase 2 | CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3ccccc3)cc12 | 371.44 | 5.3411 | 78.01 | 5 | 28 | 3 | 3 | 0.442927 |
3lfs | 2.4 | 2,010 | A07 | A | 299 | ki | = | 2.5 | uM | -5.60206 | MOAD | Ki=2.5uM | P24941 | Cell division protein kinase 2 | CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12 | 313.788 | 4.6219 | 57.78 | 4 | 22 | 2 | 2 | 0.737928 |
3lgp | 1.9 | 2,010 | 50X | A | 485 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | P78536 | Disintegrin and metalloproteinase domain-containing protein 17 | O=C(NCc1ccc(Cn2c(C(F)(F)F)nc3ccccc32)s1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1 | 607.054 | 4.52 | 107.69 | 8 | 41 | 3 | 7 | 0.273426 |
3lgp | 1.9 | 2,010 | 50X | B | 485 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | P78536 | Disintegrin and metalloproteinase domain-containing protein 17 | O=C(NCc1ccc(Cn2c(C(F)(F)F)nc3ccccc32)s1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1 | 607.054 | 4.52 | 107.69 | 8 | 41 | 3 | 7 | 0.273426 |
3lhg | 2.1 | 2,010 | Z81 | A | 1 | ic50 | = | 0.02 | uM | -7.69897 | MOAD | ic50=0.02uM | P56817 | Beta-secretase 1 | CN1C(=O)[C@@](c2ccncc2)(c2cccc(-c3cc(F)ccc3F)c2)[NH+]=C1N | 379.39 | 1.1377 | 73.19 | 3 | 28 | 2 | 3 | 0.716863 |
3lhj | 3.31 | 2,010 | LHJ | A | 361 | kd | = | 0.31 | nM | -9.508638 | BindingDB | Ki=2.3nM,Kd=0.31nM | Q16539 | Mitogen-activated protein kinase 14 | Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3ccc(F)cc3F)c2n(C)c1=O | 434.446 | 3.87002 | 68.92 | 4 | 32 | 1 | 5 | 0.530273 |
3lik | 1.8 | 2,010 | EEG | A | 301 | ki | = | 1.92 | nM | -8.716699 | MOAD | Ki=1.92nM | P39900 | Macrophage metalloelastase | NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1 | 563.632 | 0.5298 | 181.55 | 15 | 40 | 3 | 8 | 0.240967 |
3lil | 1.8 | 2,010 | EEA | A | 301 | ki | = | 8.3 | nM | -8.080922 | MOAD | Ki=8.3nM | P39900 | Macrophage metalloelastase | NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1 | 582.997 | 0.1097 | 207.58 | 15 | 41 | 3 | 9 | 0.221655 |
3lin | 1.96 | 2,010 | E13 | H | 117 | ic50 | = | 7.2 | nM | -8.142668 | BindingDB | IC50=7.2nM | Q82134,Q82134 | Protease,Protease | COC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)(C)C)C(C)(C)C)c1ccccc1 | 711.926 | 3.5454 | 166.17 | 12 | 50 | 5 | 8 | 0.223131 |
3lin | 1.96 | 2,010 | E13 | E | 117 | ic50 | = | 7.2 | nM | -8.142668 | BindingDB | IC50=7.2nM | Q82134,Q82134 | Protease,Protease | COC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)(C)C)C(C)(C)C)c1ccccc1 | 711.926 | 3.5454 | 166.17 | 12 | 50 | 5 | 8 | 0.223131 |
3lin | 1.96 | 2,010 | E13 | L | 117 | ic50 | = | 7.2 | nM | -8.142668 | BindingDB | IC50=7.2nM | Q82134,Q82134 | Protease,Protease | COC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)(C)C)C(C)(C)C)c1ccccc1 | 711.926 | 3.5454 | 166.17 | 12 | 50 | 5 | 8 | 0.223131 |
3lin | 1.96 | 2,010 | E13 | B | 117 | ic50 | = | 7.2 | nM | -8.142668 | BindingDB | IC50=7.2nM | Q82134,Q82134 | Protease,Protease | COC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)(C)C)C(C)(C)C)c1ccccc1 | 711.926 | 3.5454 | 166.17 | 12 | 50 | 5 | 8 | 0.223131 |
3lin | 1.96 | 2,010 | E13 | I | 117 | ic50 | = | 7.2 | nM | -8.142668 | BindingDB | IC50=7.2nM | Q82134,Q82134 | Protease,Protease | COC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)(C)C)C(C)(C)C)c1ccccc1 | 711.926 | 3.5454 | 166.17 | 12 | 50 | 5 | 8 | 0.223131 |
3lin | 1.96 | 2,010 | E13 | C | 117 | ic50 | = | 7.2 | nM | -8.142668 | BindingDB | IC50=7.2nM | Q82134,Q82134 | Protease,Protease | COC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)(C)C)C(C)(C)C)c1ccccc1 | 711.926 | 3.5454 | 166.17 | 12 | 50 | 5 | 8 | 0.223131 |
3liq | 2.29 | 2,010 | E14 | B | 117 | ic50 | = | 332 | nM | -6.478862 | BindingDB | IC50=332nM | Q82134,Q82134 | Protease,Protease | CC(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])c2ccccc2)C(C)(C)C)CSC1(C)C | 640.871 | 2.0412 | 155.48 | 12 | 45 | 5 | 6 | 0.239257 |
3lir | 1.9 | 2,010 | EEC | A | 1 | ki | = | 119 | nM | -6.924453 | MOAD | Ki=119.0nM | P39900 | Macrophage metalloelastase | NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)CCc1cc(-c2ccccc2)no1 | 472.454 | -2.2107 | 207.58 | 14 | 34 | 3 | 9 | 0.271747 |
3liw | 2.22 | 2,010 | RUP | A | 1 | ki | = | 0.025 | uM | -7.60206 | MOAD | Ki=0.025uM | P00742,P00742 | Activated factor Xa heavy chain,Factor X light chain | NC(=[NH2+])c1cccc(C[C@@H](NC(=O)N[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)C(=O)NCCc2ccccc2)c1 | 488.656 | 1.689 | 121.84 | 9 | 36 | 5 | 2 | 0.27271 |
3lj3 | 2.43 | 2,010 | WYE | A | 1109 | ic50 | = | 43 | nM | -7.366532 | MOAD | ic50=43.0nM | P48736 | Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Cn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2c(N3CC[NH+](C)CC3)ccnc21 | 407.45 | 0.9354 | 92.26 | 2 | 30 | 3 | 7 | 0.547826 |
3ljg | 1.313 | 2,010 | EEF | A | 302 | ki | = | 18.6 | nM | -7.730487 | MOAD | Ki=18.6nM | P39900 | Macrophage metalloelastase | NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)CCc1ccc(-c2ccccc2)cc1 | 481.505 | -1.1987 | 181.55 | 14 | 35 | 3 | 7 | 0.30277 |
3ljj | 1.55 | 2,010 | 10U | A | 501 | kd | = | 300 | nM | -6.522879 | MOAD | Kd=300.0nM | P00760 | Cationic trypsin | NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[NH2+]C2CCCC2)cc1 | 373.501 | -1.7358 | 117.63 | 7 | 27 | 4 | 2 | 0.335769 |
3ljo | 1.5 | 2,010 | 11U | A | 501 | kd | = | 239 | nM | -6.621602 | MOAD | Kd=239.0nM | P00760 | Cationic trypsin | NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[NH2+]C2CCCCC2)cc1 | 387.528 | -1.3457 | 117.63 | 7 | 28 | 4 | 2 | 0.342343 |
3ljt | 1.6 | 2,010 | LA3 | A | 801 | ic50 | = | 129 | nM | -6.88941 | MOAD | ic50=129.0nM | Q9UNA0 | A disintegrin and metalloproteinase with thrombospondin motifs 5 | O=C(C[C@@H](Cc1ccc(-c2ccc3c(c2)OCO3)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO | 474.513 | 2.911 | 117.12 | 7 | 35 | 4 | 6 | 0.309085 |
3ljz | 2.0 | 2,011 | LA3 | C | 803 | ki | = | 7.3 | nM | -8.136677 | MOAD | Ki=7.3nM | P45452 | Collagenase 3 | O=C(C[C@@H](Cc1ccc(-c2ccc3c(c2)OCO3)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO | 474.513 | 2.911 | 117.12 | 7 | 35 | 4 | 6 | 0.309085 |
3ljz | 2.0 | 2,011 | LA3 | D | 804 | ki | = | 7.3 | nM | -8.136677 | MOAD | Ki=7.3nM | P45452,P45452,P45452 | Collagenase 3,Collagenase 3,Collagenase 3 | O=C(C[C@@H](Cc1ccc(-c2ccc3c(c2)OCO3)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO | 474.513 | 2.911 | 117.12 | 7 | 35 | 4 | 6 | 0.309085 |
3ljz | 2.0 | 2,011 | LA3 | B | 802 | ki | = | 7.3 | nM | -8.136677 | MOAD | Ki=7.3nM | P45452,P45452,P45452 | Collagenase 3,Collagenase 3,Collagenase 3 | O=C(C[C@@H](Cc1ccc(-c2ccc3c(c2)OCO3)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO | 474.513 | 2.911 | 117.12 | 7 | 35 | 4 | 6 | 0.309085 |
3ljz | 2.0 | 2,011 | LA3 | A | 801 | ki | = | 7.3 | nM | -8.136677 | MOAD | Ki=7.3nM | P45452 | Collagenase 3 | O=C(C[C@@H](Cc1ccc(-c2ccc3c(c2)OCO3)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO | 474.513 | 2.911 | 117.12 | 7 | 35 | 4 | 6 | 0.309085 |
3lk0 | 2.04 | 2,010 | Z80 | B | 92 | kd | = | 696.9 | uM | -3.15683 | MOAD | Kd=696.9uM | P02638,P02638 | Protein S100-B,Protein S100-B | C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | 319.881 | 3.4773 | 7.68 | 4 | 21 | 1 | 2 | 0.92247 |
3lk0 | 2.04 | 2,010 | Z80 | D | 92 | kd | = | 696.9 | uM | -3.15683 | MOAD | Kd=696.9uM | P02638 | Protein S100-B | C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | 319.881 | 3.4773 | 7.68 | 4 | 21 | 1 | 2 | 0.92247 |
3lk1 | 1.79 | 2,010 | JKE | A | 93 | kd | = | 55.2 | uM | -4.258061 | MOAD | Kd=55.2uM | P02638 | Protein S100-B | O=C([O-])c1ccccc1[S-] | 152.174 | -0.0441 | 40.13 | 1 | 10 | 0 | 3 | 0.52983 |
3lk8 | 1.8 | 2,010 | Z79 | A | 0 | kd | = | 19.7 | nM | -7.705534 | MOAD | Kd=19.7nM | P39900 | Macrophage metalloelastase | COc1ccc(S(=O)(=O)NCC(=O)NO)cc1 | 260.271 | -0.5211 | 104.73 | 5 | 17 | 3 | 5 | 0.48779 |
3lka | 1.8 | 2,010 | M4S | A | 1 | kd | = | 1.5 | mM | -2.823909 | MOAD | Kd=1.5mM | P39900 | Macrophage metalloelastase | COc1ccc(S(N)(=O)=O)cc1 | 187.22 | 0.3426 | 69.39 | 2 | 12 | 1 | 3 | 0.725528 |
3lkh | 2.05 | 2,010 | LT6 | A | 577 | ic50 | = | 0.8 | uM | -6.09691 | MOAD | ic50=0.8uM | O92972 | RNA-directed RNA polymerase | CCCCN(C)C(=O)c1c(F)cccc1OCC(=O)N[C@H](CO)Cc1ccccc1 | 416.493 | 2.7964 | 78.87 | 11 | 30 | 2 | 4 | 0.590494 |
3lkh | 2.05 | 2,010 | LT6 | B | 577 | ic50 | = | 0.8 | uM | -6.09691 | MOAD | ic50=0.8uM | O92972 | RNA-directed RNA polymerase | CCCCN(C)C(=O)c1c(F)cccc1OCC(=O)N[C@H](CO)Cc1ccccc1 | 416.493 | 2.7964 | 78.87 | 11 | 30 | 2 | 4 | 0.590494 |
3lkj | 2.5 | 2,011 | LKJ | C | 1 | ic50 | = | 25 | uM | -4.60206 | MOAD | ic50=25.0uM | P29965,P29965,P29965 | CD40 ligand,CD40 ligand,CD40 ligand | O=C(NCc1cccc(-c2ccccc2)c1)c1cc(-c2cc(C(=O)N[C@@H](C(=O)[O-])C3CCCCC3)nc(C(=O)N3CCC[C@@H]3Cn3cccc3)c2)cc(C(=O)N2CCC[C@@H]2C[NH+]2CCCC2)n1 | 905.113 | 4.5588 | 174.1 | 15 | 67 | 3 | 9 | 0.137258 |
3lld | 1.45 | 2,010 | UP6 | B | 229 | ki | = | 12,400 | nM | -4.906578 | BindingDB | Ki=12400nM | O26232,O26232 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | O=c1cnn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 323.154 | -4.6039 | 189.86 | 4 | 21 | 3 | 11 | 0.454191 |
3lld | 1.45 | 2,010 | UP6 | A | 229 | ki | = | 12,400 | nM | -4.906578 | BindingDB | Ki=12400nM | O26232,O26232 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | O=c1cnn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 323.154 | -4.6039 | 189.86 | 4 | 21 | 3 | 11 | 0.454191 |
3llf | 1.3 | 2,010 | UP6 | B | 229 | ki | = | 12,400 | nM | -4.906578 | BindingDB | Ki=12400nM | O26232,O26232 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | O=c1cnn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 323.154 | -4.6039 | 189.86 | 4 | 21 | 3 | 11 | 0.454191 |
3llf | 1.3 | 2,010 | UP6 | A | 229 | ki | = | 12,400 | nM | -4.906578 | BindingDB | Ki=12400nM | O26232,O26232 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | O=c1cnn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 323.154 | -4.6039 | 189.86 | 4 | 21 | 3 | 11 | 0.454191 |
3llz | 1.55 | 2,010 | ASN-ASP | B | 3-16 | kd | = | 16 | uM | -4.79588 | MOAD | Kd=16.0uM | P18674 | Agglutinin alpha chain | CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)CNC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C)[C@@H](C)CC | 1,457.609 | -11.8005 | 647.48 | 46 | 103 | 19 | 21 | 0.027375 |
3lm1 | 2.1 | 2,010 | LEC | A | 134 | kd | = | 20 | uM | -4.69897 | MOAD | Kd=20.0uM | P18676,P18674,P18674,P18674,P18676 | Agglutinin beta-2 chain,Agglutinin alpha chain,Agglutinin alpha chain,Agglutinin alpha chain,Agglutinin beta-2 chain | CC(=O)N[C@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@H](O)[C@@H]1O | 342.304 | -1.0827 | 151.39 | 5 | 24 | 4 | 8 | 0.389361 |
3lm1 | 2.1 | 2,010 | LEC | C | 134 | kd | = | 20 | uM | -4.69897 | MOAD | Kd=20.0uM | P18674,P18676 | Agglutinin alpha chain,Agglutinin beta-2 chain | CC(=O)N[C@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@H](O)[C@@H]1O | 342.304 | -1.0827 | 151.39 | 5 | 24 | 4 | 8 | 0.389361 |
3lm1 | 2.1 | 2,010 | LEC | E | 134 | kd | = | 20 | uM | -4.69897 | MOAD | Kd=20.0uM | P18674,P18676 | Agglutinin alpha chain,Agglutinin beta-2 chain | CC(=O)N[C@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@H](O)[C@@H]1O | 342.304 | -1.0827 | 151.39 | 5 | 24 | 4 | 8 | 0.389361 |
3lm1 | 2.1 | 2,010 | LEC | G | 134 | kd | = | 20 | uM | -4.69897 | MOAD | Kd=20.0uM | P18676,P18674,P18674,P18676,P18674,P18674 | Agglutinin beta-2 chain,Agglutinin alpha chain,Agglutinin alpha chain,Agglutinin beta-2 chain,Agglutinin alpha chain,Agglutinin alpha chain | CC(=O)N[C@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@H](O)[C@@H]1O | 342.304 | -1.0827 | 151.39 | 5 | 24 | 4 | 8 | 0.389361 |
3lm1 | 2.1 | 2,010 | LEC | I | 134 | kd | = | 20 | uM | -4.69897 | MOAD | Kd=20.0uM | P18674,P18676 | Agglutinin alpha chain,Agglutinin beta-2 chain | CC(=O)N[C@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@H](O)[C@@H]1O | 342.304 | -1.0827 | 151.39 | 5 | 24 | 4 | 8 | 0.389361 |
3lm1 | 2.1 | 2,010 | LEC | K | 134 | kd | = | 20 | uM | -4.69897 | MOAD | Kd=20.0uM | P18676,P18674 | Agglutinin beta-2 chain,Agglutinin alpha chain | CC(=O)N[C@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@H](O)[C@@H]1O | 342.304 | -1.0827 | 151.39 | 5 | 24 | 4 | 8 | 0.389361 |
3lm1 | 2.1 | 2,010 | LEC | M | 134 | kd | = | 20 | uM | -4.69897 | MOAD | Kd=20.0uM | P18674,P18676 | Agglutinin alpha chain,Agglutinin beta-2 chain | CC(=O)N[C@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@H](O)[C@@H]1O | 342.304 | -1.0827 | 151.39 | 5 | 24 | 4 | 8 | 0.389361 |
3lmp | 1.9 | 2,010 | CEK | A | 23 | ki | = | 14 | nM | -7.853872 | MOAD | Ki=14.0nM | P37231 | Peroxisome proliferator-activated receptor gamma | COc1cc(O)c2c(c1C(=O)NCc1cccc3ccccc13)OC1=CC([O-])=C(C(C)=O)C(=O)[C@]12C | 484.484 | 2.8041 | 124.99 | 5 | 36 | 2 | 7 | 0.533693 |
3lmy | 2.8 | 2,011 | CP6 | B | 563 | ic50 | = | 9,100 | nM | -5.040959 | BindingDB | IC50=9100nM | P07686 | Beta-hexosaminidase subunit beta | CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 | 248.717 | 2.5238 | 77.82 | 2 | 17 | 2 | 4 | 0.856137 |
3lmy | 2.8 | 2,011 | CP6 | A | 562 | ic50 | = | 9,100 | nM | -5.040959 | BindingDB | IC50=9100nM | P07686 | Beta-hexosaminidase subunit beta | CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 | 248.717 | 2.5238 | 77.82 | 2 | 17 | 2 | 4 | 0.856137 |
3ln0 | 2.2 | 2,010 | 52B | A | 701 | ic50 | = | 0.01 | uM | -8 | MOAD | ic50=0.01uM | Q05769 | Prostaglandin G/H synthase 2 | O=C([O-])C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F | 312.05 | 2.45 | 49.36 | 1 | 19 | 0 | 3 | 0.800183 |
3ln0 | 2.2 | 2,010 | 52B | B | 701 | ic50 | = | 0.01 | uM | -8 | MOAD | ic50=0.01uM | Q05769 | Prostaglandin G/H synthase 2 | O=C([O-])C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F | 312.05 | 2.45 | 49.36 | 1 | 19 | 0 | 3 | 0.800183 |
3ln0 | 2.2 | 2,010 | 52B | C | 701 | ic50 | = | 0.01 | uM | -8 | MOAD | ic50=0.01uM | Q05769 | Prostaglandin G/H synthase 2 | O=C([O-])C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F | 312.05 | 2.45 | 49.36 | 1 | 19 | 0 | 3 | 0.800183 |
3ln0 | 2.2 | 2,010 | 52B | D | 701 | ic50 | = | 0.01 | uM | -8 | MOAD | ic50=0.01uM | Q05769 | Prostaglandin G/H synthase 2 | O=C([O-])C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F | 312.05 | 2.45 | 49.36 | 1 | 19 | 0 | 3 | 0.800183 |
3ln1 | 2.4 | 2,010 | CEL | A | 682 | ic50 | = | 60 | nM | -7.221849 | BindingDB | IC50=60nM | Q05769 | Prostaglandin G/H synthase 2 | Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 | 381.379 | 3.51392 | 77.98 | 3 | 26 | 1 | 4 | 0.754105 |
3ln1 | 2.4 | 2,010 | CEL | B | 682 | ic50 | = | 60 | nM | -7.221849 | BindingDB | IC50=60nM | Q05769 | Prostaglandin G/H synthase 2 | Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 | 381.379 | 3.51392 | 77.98 | 3 | 26 | 1 | 4 | 0.754105 |
3ln1 | 2.4 | 2,010 | CEL | C | 682 | ic50 | = | 60 | nM | -7.221849 | BindingDB | IC50=60nM | Q05769 | Prostaglandin G/H synthase 2 | Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 | 381.379 | 3.51392 | 77.98 | 3 | 26 | 1 | 4 | 0.754105 |
3ln1 | 2.4 | 2,010 | CEL | D | 682 | ic50 | = | 60 | nM | -7.221849 | BindingDB | IC50=60nM | Q05769 | Prostaglandin G/H synthase 2 | Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 | 381.379 | 3.51392 | 77.98 | 3 | 26 | 1 | 4 | 0.754105 |
3lnk | 1.8 | 2,010 | 74A | B | 2 | ic50 | = | 1,150 | nM | -5.939302 | MOAD | ic50=1150.0nM | P56817 | Beta-secretase 1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(C(=O)c3ccccc3)CC[NH2+]2)c1 | 621.749 | 3.32542 | 106.56 | 12 | 45 | 3 | 4 | 0.288647 |
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