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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2pj8 | 1.7 | 2,008 | 17A | A | 401 | ic50 | = | 18 | nM | -7.744727 | MOAD | ic50=18.0nM | P09955,P09955 | Carboxypeptidase B,Carboxypeptidase B | CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)[P@](=O)([O-])C[C@H](C(=O)[O-])c1cccc(C[NH3+])c1 | 529.575 | 1.528 | 154.07 | 11 | 36 | 2 | 6 | 0.359186 |
2pj9 | 1.56 | 2,008 | 281 | A | 401 | ic50 | = | 12 | nM | -7.920819 | MOAD | ic50=12.0nM | P09955 | Carboxypeptidase B | CC(C)[C@H](NS(=O)(=O)c1cccc2nsnc12)[P@](=O)([O-])C[C@H](C(=O)[O-])c1cccc(C[NH3+])c1 | 511.542 | -0.1343 | 179.85 | 10 | 33 | 2 | 9 | 0.353024 |
2pja | 1.7 | 2,008 | 33Z | A | 401 | ic50 | = | 2.2 | nM | -8.657577 | MOAD | ic50=2.2nM | P09955,P09955 | Carboxypeptidase B,Carboxypeptidase B | CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[P@](=O)([O-])C[C@H](C(=O)[O-])c1cccc(NC(N)=[NH2+])c1 | 622.639 | 0.2802 | 211.33 | 14 | 44 | 5 | 7 | 0.094787 |
2pja | 1.7 | 2,008 | 33Z | B | 501 | ic50 | = | 2.2 | nM | -8.657577 | MOAD | ic50=2.2nM | P09955,P09955 | Carboxypeptidase B,Carboxypeptidase B | CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[P@](=O)([O-])C[C@H](C(=O)[O-])c1cccc(NC(N)=[NH2+])c1 | 622.639 | 0.2802 | 211.33 | 14 | 44 | 5 | 7 | 0.094787 |
2pja | 1.7 | 2,008 | 33Z | C | 601 | ic50 | = | 2.2 | nM | -8.657577 | MOAD | ic50=2.2nM | P09955 | Carboxypeptidase B | CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[P@](=O)([O-])C[C@H](C(=O)[O-])c1cccc(NC(N)=[NH2+])c1 | 622.639 | 0.2802 | 211.33 | 14 | 44 | 5 | 7 | 0.094787 |
2pjb | 1.7 | 2,008 | 983 | A | 401 | ic50 | = | 19 | nM | -7.721246 | MOAD | ic50=19.0nM | P09955,P09955 | Carboxypeptidase B,Carboxypeptidase B | CC(C)[C@H](NS(=O)(=O)C[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[P@](=O)([O-])C[C@H](C(=O)[O-])c1cccc(C[NH3+])c1 | 644.707 | 1.3396 | 192.4 | 16 | 44 | 3 | 8 | 0.194527 |
2pjb | 1.7 | 2,008 | 983 | B | 501 | ic50 | = | 19 | nM | -7.721246 | MOAD | ic50=19.0nM | P09955,P09955 | Carboxypeptidase B,Carboxypeptidase B | CC(C)[C@H](NS(=O)(=O)C[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[P@](=O)([O-])C[C@H](C(=O)[O-])c1cccc(C[NH3+])c1 | 644.707 | 1.3396 | 192.4 | 16 | 44 | 3 | 8 | 0.194527 |
2pjb | 1.7 | 2,008 | 983 | C | 601 | ic50 | = | 19 | nM | -7.721246 | MOAD | ic50=19.0nM | P09955 | Carboxypeptidase B | CC(C)[C@H](NS(=O)(=O)C[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[P@](=O)([O-])C[C@H](C(=O)[O-])c1cccc(C[NH3+])c1 | 644.707 | 1.3396 | 192.4 | 16 | 44 | 3 | 8 | 0.194527 |
2pjc | 1.74 | 2,008 | 343 | A | 401 | ic50 | = | 1.9 | nM | -8.721246 | MOAD | ic50=1.9nM | P09955,P09955 | Carboxypeptidase B,Carboxypeptidase B | CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)[P@](=O)([O-])O[C@H](C(=O)[O-])c1cccc(NC(N)=[NH2+])c1 | 640.61 | -0.1251 | 240.79 | 14 | 45 | 6 | 9 | 0.077055 |
2pjc | 1.74 | 2,008 | 343 | B | 501 | ic50 | = | 1.9 | nM | -8.721246 | MOAD | ic50=1.9nM | P09955,P09955 | Carboxypeptidase B,Carboxypeptidase B | CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)[P@](=O)([O-])O[C@H](C(=O)[O-])c1cccc(NC(N)=[NH2+])c1 | 640.61 | -0.1251 | 240.79 | 14 | 45 | 6 | 9 | 0.077055 |
2pjc | 1.74 | 2,008 | 343 | C | 601 | ic50 | = | 1.9 | nM | -8.721246 | MOAD | ic50=1.9nM | P09955 | Carboxypeptidase B | CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)[P@](=O)([O-])O[C@H](C(=O)[O-])c1cccc(NC(N)=[NH2+])c1 | 640.61 | -0.1251 | 240.79 | 14 | 45 | 6 | 9 | 0.077055 |
2pjl | 2.3 | 2,007 | 047 | B | 700 | ic50 | = | 190 | nM | -6.721246 | MOAD | ic50=190.0nM | P11474 | Steroid hormone receptor ERR1 | Cc1ccc(-n2cc(C[NH2+]CC3CCCCC3)c3ccccc32)cc1 | 333.499 | 4.58262 | 21.54 | 5 | 25 | 1 | 1 | 0.705594 |
2pjl | 2.3 | 2,007 | 047 | A | 600 | ic50 | = | 190 | nM | -6.721246 | MOAD | ic50=190.0nM | P11474 | Steroid hormone receptor ERR1 | Cc1ccc(-n2cc(C[NH2+]CC3CCCCC3)c3ccccc32)cc1 | 333.499 | 4.58262 | 21.54 | 5 | 25 | 1 | 1 | 0.705594 |
2pjo | 1.8 | 2,007 | NMU | A | 303 | kd | = | 900 | mM | -0.045757 | MOAD | Kd=900.0mM | P02879 | Ricin (EC 3.2.2.22) | CNC(N)=O | 74.083 | -0.7155 | 55.12 | 0 | 5 | 2 | 1 | 0.391332 |
2pjt | 2.8 | 2,008 | 347 | D | 401 | ic50 | = | 860 | nM | -6.065502 | BindingDB | IC50=860nM | P45452 | Collagenase 3 | CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2)cc1 | 465.572 | 2.4182 | 125.04 | 6 | 32 | 3 | 7 | 0.334666 |
2pjt | 2.8 | 2,008 | 347 | C | 401 | ic50 | = | 860 | nM | -6.065502 | BindingDB | IC50=860nM | P45452 | Collagenase 3 | CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2)cc1 | 465.572 | 2.4182 | 125.04 | 6 | 32 | 3 | 7 | 0.334666 |
2pjt | 2.8 | 2,008 | 347 | A | 401 | ic50 | = | 860 | nM | -6.065502 | BindingDB | IC50=860nM | P45452 | Collagenase 3 | CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2)cc1 | 465.572 | 2.4182 | 125.04 | 6 | 32 | 3 | 7 | 0.334666 |
2pjt | 2.8 | 2,008 | 347 | B | 401 | ic50 | = | 860 | nM | -6.065502 | BindingDB | IC50=860nM | P45452 | Collagenase 3 | CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2)cc1 | 465.572 | 2.4182 | 125.04 | 6 | 32 | 3 | 7 | 0.334666 |
2pk4 | 2.25 | 1,993 | ACA | A | 100 | kd | = | 9,000 | nM | -5.045757 | BindingDB | Ki=53000000nM,Kd=9000nM,IC50=105000nM | P00747 | HUMAN PLASMINOGEN KRINGLE 4 | [NH3+]CCCCCC(=O)[O-] | 131.175 | -1.4614 | 67.77 | 5 | 9 | 1 | 2 | 0.463144 |
2pk5 | 1.9 | 2,007 | 075 | A | 900 | kd | = | 20 | pM | -10.69897 | MOAD | Kd=20.0pM | Q9J2P7,Q9J2P7 | Protease,Protease | CC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)COc2cccc3cnccc23)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O | 803.96 | 1.686 | 204.33 | 14 | 56 | 5 | 11 | 0.12417 |
2pk6 | 1.45 | 2,007 | O33 | B | 301 | kd | = | 13 | pM | -10.886057 | MOAD | Kd=13.0pM | Q9Q2G8,Q9Q2G8 | Protease,Protease | CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O | 771.962 | 3.0044 | 170.19 | 14 | 54 | 5 | 10 | 0.128558 |
2pkl | 2.49 | 2,007 | 4HY | A | 932 | ic50 | = | 34,800 | nM | -4.458421 | BindingDB | IC50=34800nM | P10275 | Androgen receptor | O=C([O-])Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1 | 620.926 | 3.2907 | 69.59 | 4 | 21 | 1 | 4 | 0.533252 |
2pkl | 2.49 | 2,007 | DHT | A | 931 | ki | = | 0.2 | nM | -9.69897 | BindingDB | IC50=>10000nM,EC50=6nM,Ki=0.2nM | P10275 | Androgen receptor | C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | 290.447 | 3.9591 | 37.3 | 0 | 21 | 1 | 2 | 0.732973 |
2pks | 2.5 | 2,008 | G44 | C | 101 | ic50 | = | 11 | uM | -4.958607 | MOAD | ic50=11.0uM | P00734,P00734,P00734 | Thrombin light chain,Thrombin heavy chain fragment,Thrombin heavy chain fragment | Cc1cccc(C(=O)c2ccnc(NCc3ccc(C(N)=[NH2+])cc3)c2)c1 | 345.426 | 1.69752 | 93.6 | 6 | 26 | 3 | 3 | 0.360022 |
2pl0 | 2.8 | 2,007 | STI | A | 200 | kd | = | 40 | nM | -7.39794 | BindingDB | Kd=40nM,IC50=320nM,Ki=6893nM | P06239 | Proto-oncogene tyrosine-protein kinase LCK | Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | 494.623 | 3.17322 | 87.48 | 7 | 37 | 3 | 6 | 0.365917 |
2pnc | 2.4 | 2,008 | CLU | B | 809 | ki | = | 466 | uM | -3.331614 | MOAD | Ki=466.0uM | Q29437,Q29437 | Copper amine oxidase, liver isozyme,Copper amine oxidase, liver isozyme | Clc1cccc(Cl)c1[NH+]=C1NCCN1 | 231.106 | 0.2543 | 38.03 | 1 | 14 | 3 | 0 | 0.647983 |
2pnc | 2.4 | 2,008 | CLU | A | 808 | ki | = | 466 | uM | -3.331614 | MOAD | Ki=466.0uM | Q29437,Q29437 | Copper amine oxidase, liver isozyme,Copper amine oxidase, liver isozyme | Clc1cccc(Cl)c1[NH+]=C1NCCN1 | 231.106 | 0.2543 | 38.03 | 1 | 14 | 3 | 0 | 0.647983 |
2pob | 2.3 | 2,008 | GW4 | A | 478 | ki | = | 138 | nM | -6.860121 | BindingDB | EC50=1000nM,Ki=138nM,IC50=1585nM | P37231,P37231 | Peroxisome proliferator-activated receptor gamma,Peroxisome proliferator-activated receptor gamma | CC(=O)NC[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)Nc1ccccc1C(=O)c1ccccc1 | 573.693 | 6.66182 | 93.46 | 13 | 43 | 2 | 6 | 0.15305 |
2pog | 1.84 | 2,007 | WST | B | 301 | ki | = | 0.29 | nM | -9.537602 | MOAD | Ki=0.29nM | P03372 | Estrogen receptor | Oc1ccc([C@@H]2Oc3cccc(O)c3[C@@H]3CCC[C@@H]32)cc1 | 282.339 | 4.1152 | 49.69 | 1 | 21 | 2 | 3 | 0.827013 |
2pog | 1.84 | 2,007 | WST | A | 201 | ki | = | 0.29 | nM | -9.537602 | MOAD | Ki=0.29nM | P03372 | Estrogen receptor | Oc1ccc([C@@H]2Oc3cccc(O)c3[C@@H]3CCC[C@@H]32)cc1 | 282.339 | 4.1152 | 49.69 | 1 | 21 | 2 | 3 | 0.827013 |
2pou | 1.6 | 2,007 | I7A | A | 1000 | ki | = | 38 | nM | -7.420216 | MOAD | Ki=38.0nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | 305.164 | 0.2882 | 120.32 | 2 | 16 | 2 | 4 | 0.815212 |
2pov | 1.6 | 2,007 | I7B | A | 1000 | ki | = | 75 | nM | -7.124939 | MOAD | Ki=75.0nM | P00918 | Carbonic anhydrase 2 | Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O | 285.734 | -0.783 | 146.34 | 2 | 16 | 3 | 5 | 0.609726 |
2pow | 1.75 | 2,007 | I7C | A | 1000 | ki | = | 63 | nM | -7.200659 | MOAD | Ki=63.0nM | P00918 | Carbonic anhydrase 2 | Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(N)(=O)=O | 319.286 | -0.4176 | 146.34 | 2 | 19 | 3 | 5 | 0.633596 |
2pq9 | 1.6 | 2,008 | GG9 | A | 501 | ki | = | 7.8 | nM | -8.107905 | MOAD | Ki=7.8nM | P0A6D3 | 3-phosphoshikimate 1-carboxyvinyltransferase | O=C([O-])C1=C[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O[C@@](OP(=O)([O-])[O-])(C(=O)[O-])C(F)F)C1 | 452.104 | -6.417 | 254.56 | 9 | 28 | 1 | 14 | 0.252106 |
2pqb | 1.8 | 2,008 | GG9 | A | 501 | ki | = | 63 | nM | -7.200659 | MOAD | Ki=63.0nM | Q9R4E4 | 3-phosphoshikimate 1-carboxyvinyltransferase | O=C([O-])C1=C[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O[C@@](OP(=O)([O-])[O-])(C(=O)[O-])C(F)F)C1 | 452.104 | -6.417 | 254.56 | 9 | 28 | 1 | 14 | 0.252106 |
2pqc | 1.6 | 2,008 | RC1 | A | 601 | ki | = | 1,800 | nM | -5.744727 | MOAD | Ki=1800.0nM | Q9R4E4 | 3-phosphoshikimate 1-carboxyvinyltransferase | C[C@](O[C@@H]1CC(C(=O)[O-])=C[C@@H](OP(=O)([O-])[O-])[C@H]1O)(C(=O)[O-])P(=O)([O-])[O-] | 400.125 | -6.5938 | 245.33 | 7 | 25 | 1 | 13 | 0.390806 |
2pql | 2.2 | 2,007 | TSS | A | 145 | kd | = | 53 | nM | -7.275724 | MOAD | Kd=53.0nM | Q7PNF2 | D7r4 protein | [NH3+]CCc1c[nH]c2ccccc12 | 161.228 | 0.9523 | 43.43 | 2 | 12 | 2 | 0 | 0.658451 |
2pqz | 1.55 | 2,008 | G0G | A | 2501 | ki | = | 2.15 | uM | -5.667562 | MOAD | Ki=2.15uM | P03367,P03367 | Protease,Protease | O=S(=O)(c1ccccc1)N(Cc1ccccc1)[C@H]1C[NH2+]C[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 | 562.737 | 3.0828 | 91.37 | 10 | 39 | 1 | 4 | 0.321709 |
2pr2 | 2.5 | 2,008 | DG1 | A | 300 | ki | = | 130 | nM | -6.886057 | MOAD | Ki=130.0nM | P9WGR1 | enoyl-ACP Reductase | NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)C=C[C@@H]1C(=O)c1ccncc1 | 846.489 | -4.5934 | 405.43 | 15 | 56 | 5 | 25 | 0.070944 |
2pr3 | 1.5 | 2,007 | 237 | A | 1001 | ic50 | = | 0.16 | nM | -9.79588 | MOAD | ic50=0.16nM | P00742,P00742 | COAGULATION FACTOR X, HEAVY CHAIN,COAGULATION FACTOR X, LIGHT CHAIN | CO[C@@H]1C[C@H](C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1 | 546.02 | 4.8095 | 104.81 | 6 | 37 | 2 | 5 | 0.46238 |
2prg | 2.3 | 1,999 | BRL | B | 2 | 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 |
2prg | 2.3 | 1,999 | BRL | A | 1 | 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 |
2prh | 2.4 | 2,008 | 238 | A | 400 | ic50 | = | 15 | nM | -7.823909 | MOAD | ic50=15.0nM | Q02127 | Dihydroorotate dehydrogenase, mitochondrial | Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(Cl)cc2c1C(=O)[O-] | 390.821 | 5.03322 | 53.02 | 3 | 28 | 0 | 3 | 0.492485 |
2pri | 2.3 | 1,998 | D6G | A | 930 | ki | = | 1.23 | mM | -2.910095 | MOAD | Ki=1.23mM | P00489 | GLYCOGEN PHOSPHORYLASE B | O=P([O-])([O-])OC[C@H]1O[C@H](O)C[C@@H](O)[C@@H]1O | 242.12 | -3.3392 | 142.34 | 3 | 15 | 3 | 8 | 0.435693 |
2prj | 2.3 | 1,998 | NBG | A | 998 | ki | = | 32 | uM | -4.49485 | MOAD | Ki=32.0uM | P00489 | GLYCOGEN PHOSPHORYLASE | CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
2prl | 2.1 | 2,008 | R2C | A | 400 | ic50 | = | 81 | nM | -7.091515 | MOAD | ic50=81.0nM | Q02127 | Dihydroorotate dehydrogenase, mitochondrial | COc1ccc(Nc2ccc(Oc3ccccc3)cc2)c(C(=O)[O-])c1 | 334.351 | 3.5946 | 70.62 | 6 | 25 | 1 | 5 | 0.745724 |
2psj | 1.8 | 2,007 | CEI | A | 501 | ki | ~ | 20 | nM | -7.69897 | MOAD | Ki~20.0nM | P27652 | Renilla-luciferin 2-monooxygenase | O=C(Cc1ccc(O)cc1)Nc1ncc(-c2ccc(O)cc2)nc1Cc1ccccc1 | 411.461 | 4.3268 | 95.34 | 6 | 31 | 3 | 5 | 0.439015 |
2psj | 1.8 | 2,007 | CEI | B | 502 | ki | ~ | 20 | nM | -7.69897 | MOAD | Ki~20.0nM | P27652 | Renilla-luciferin 2-monooxygenase | O=C(Cc1ccc(O)cc1)Nc1ncc(-c2ccc(O)cc2)nc1Cc1ccccc1 | 411.461 | 4.3268 | 95.34 | 6 | 31 | 3 | 5 | 0.439015 |
2psu | 1.93 | 2,007 | MUU | A | 200 | ki | = | 24 | nM | -7.619789 | MOAD | Ki=24.0nM | O38723,O38723 | Protease,Protease | CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CC1)S(=O)(=O)c1cccc(OC)c1 | 517.648 | 1.7105 | 125.04 | 14 | 36 | 3 | 6 | 0.350443 |
2psv | 1.75 | 2,007 | MUV | A | 200 | ki | = | 58 | nM | -7.236572 | MOAD | Ki=58.0nM | O38707,O38707 | Protease,Protease | CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CC1)S(=O)(=O)c1ccco1 | 477.583 | 1.2949 | 128.95 | 13 | 33 | 3 | 6 | 0.398815 |
2psw | 2.1 | 2,007 | COA | A | 201 | kd | = | 156 | nM | -6.806875 | BindingDB | Kd=156nM | Q9GZZ1,Q9GZZ1 | N-acetyltransferase 13,N-acetyltransferase 13 | CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS | 763.509 | -4.1933 | 357.88 | 18 | 48 | 6 | 22 | 0.061896 |
2psw | 2.1 | 2,007 | COA | C | 201 | kd | = | 156 | nM | -6.806875 | BindingDB | Kd=156nM | Q9GZZ1 | N-acetyltransferase 13 | CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS | 763.509 | -4.1933 | 357.88 | 18 | 48 | 6 | 22 | 0.061896 |
2psw | 2.1 | 2,007 | COA | B | 201 | kd | = | 156 | nM | -6.806875 | BindingDB | Kd=156nM | Q9GZZ1,Q9GZZ1 | N-acetyltransferase 13,N-acetyltransferase 13 | CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS | 763.509 | -4.1933 | 357.88 | 18 | 48 | 6 | 22 | 0.061896 |
2pt9 | 2.2 | 2,008 | 2MH | A | 401 | ic50 | = | 35 | uM | -4.455932 | MOAD | ic50=35.0uM | Q8II73 | Spermidine synthase | C[C@H]1CC[C@@H]([NH3+])CC1 | 114.212 | 0.807 | 27.64 | 0 | 8 | 1 | 0 | 0.482377 |
2pt9 | 2.2 | 2,008 | 2MH | B | 402 | ic50 | = | 35 | uM | -4.455932 | MOAD | ic50=35.0uM | Q8II73 | Spermidine synthase | C[C@H]1CC[C@@H]([NH3+])CC1 | 114.212 | 0.807 | 27.64 | 0 | 8 | 1 | 0 | 0.482377 |
2pt9 | 2.2 | 2,008 | 2MH | C | 403 | ic50 | = | 35 | uM | -4.455932 | MOAD | ic50=35.0uM | Q8II73 | Spermidine synthase | C[C@H]1CC[C@@H]([NH3+])CC1 | 114.212 | 0.807 | 27.64 | 0 | 8 | 1 | 0 | 0.482377 |
2pu2 | 1.86 | 2,008 | DK2 | A | 702 | ki | = | 37 | uM | -4.431798 | MOAD | Ki=37.0uM | P00811 | Beta-lactamase | O=C([O-])c1ccc2c(c1)C(=O)N([C@H](Cc1ccc(O)cc1)C(=O)[O-])C2=O | 353.286 | -1.2871 | 137.87 | 5 | 26 | 1 | 7 | 0.660227 |
2pu2 | 1.86 | 2,008 | DK2 | B | 701 | ki | = | 37 | uM | -4.431798 | MOAD | Ki=37.0uM | P00811 | Beta-lactamase | O=C([O-])c1ccc2c(c1)C(=O)N([C@H](Cc1ccc(O)cc1)C(=O)[O-])C2=O | 353.286 | -1.2871 | 137.87 | 5 | 26 | 1 | 7 | 0.660227 |
2puy | 1.43 | 2,007 | ALA-SER | E | 1-10 | kd | ~ | 30 | uM | -4.522879 | MOAD | Kd~30.0uM | Q96BD5,Q96BD5 | PHD finger protein 21A,PHD finger protein 21A | C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CO)C(=O)[O-])[C@@H](C)O)[C@@H](C)O | 1,150.352 | -16.5192 | 616.01 | 41 | 80 | 22 | 15 | 0.015353 |
2pv1 | 1.3 | 2,007 | TRP-VAL | B | 1-7 | kd | = | 0.073 | uM | -7.136677 | MOAD | Kd=0.073uM | P0ABZ6 | Chaperone surA | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)[O-])C(C)C | 919.026 | -3.4583 | 352.82 | 24 | 66 | 9 | 12 | 0.042373 |
2pvh | 2.2 | 2,008 | P19 | A | 501 | ki | = | 0.26 | uM | -6.585027 | MOAD | Ki=0.26uM | P28523 | Casein kinase II subunit alpha | c1ccc(Nc2nc(Nc3ccccc3)n3nccc3n2)cc1 | 302.341 | 3.6115 | 67.14 | 4 | 23 | 2 | 6 | 0.602543 |
2pvj | 1.7 | 2,008 | P44 | A | 501 | ki | = | 0.005 | uM | -8.30103 | MOAD | Ki=0.005uM | P28523 | Casein kinase II subunit alpha | N#Cc1cnn2c(Nc3ccccc3)nc(NCC3CCCCC3)nc12 | 347.426 | 3.73178 | 90.93 | 5 | 26 | 2 | 7 | 0.730589 |
2pvk | 1.9 | 2,008 | P45 | A | 501 | ki | = | 0.008 | uM | -8.09691 | MOAD | Ki=0.008uM | P28523 | Casein kinase II subunit alpha | N#Cc1cnn2c(Nc3ccccc3)nc(NCc3ccc(Cl)cc3)nc12 | 375.823 | 4.00508 | 90.93 | 5 | 27 | 2 | 7 | 0.547413 |
2pvl | 1.9 | 2,008 | P55 | A | 501 | ki | = | 0.024 | uM | -7.619789 | MOAD | Ki=0.024uM | P28523 | Casein kinase II subunit alpha | CC[NH+]1CCN(c2nc(Nc3ccccc3)n3ncc(C#N)c3n2)CC1 | 349.422 | 0.46438 | 86.58 | 4 | 26 | 2 | 7 | 0.711848 |
2pvm | 2.0 | 2,008 | P29 | A | 501 | ki | = | 0.36 | uM | -6.443697 | MOAD | Ki=0.36uM | P28523 | Casein kinase II subunit alpha | N#Cc1cnn2c(NCCc3cnc[nH]3)nc(Nc3ccccc3)nc12 | 345.37 | 2.11728 | 119.61 | 6 | 26 | 3 | 8 | 0.489379 |
2pvn | 2.0 | 2,008 | P63 | A | 501 | ki | = | 0.00035 | uM | -9.455932 | MOAD | Ki=0.00035uM | P28523 | Casein kinase II subunit alpha | CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)n3ncc(C#N)c3n2)c1 | 384.403 | 3.44158 | 120.03 | 5 | 29 | 3 | 8 | 0.481902 |
2pvu | 1.79 | 2,008 | LYS | A | 301 | kd | = | 0.49 | uM | -6.309804 | MOAD | Kd=0.49uM | D0VWX8 | ArtJ | [NH3+]CCCC[C@H]([NH3+])C(=O)[O-] | 147.198 | -3.241 | 95.41 | 5 | 10 | 2 | 2 | 0.39959 |
2pvv | 2.11 | 2,007 | OSE | A | 1768 | ic50 | = | 438 | uM | -3.358526 | MOAD | ic50=438.0uM | Q04609 | Glutamate carboxypeptidase 2 | [NH3+][C@@H](COS(=O)(=O)[O-])C(=O)[O-] | 184.149 | -4.1764 | 134.2 | 4 | 11 | 1 | 6 | 0.347575 |
2pvw | 1.71 | 2,007 | G88 | A | 1768 | ic50 | = | 0.3 | nM | -9.522879 | MOAD | ic50=0.3nM | Q04609 | Glutamate carboxypeptidase 2 | O=C([O-])CC[C@H](CP(=O)([O-])[O-])C(=O)[O-] | 222.089 | -4.2037 | 143.45 | 6 | 14 | 0 | 7 | 0.413967 |
2pwc | 1.78 | 2,008 | G3G | A | 501 | ki | = | 0.27 | uM | -6.568636 | MOAD | Ki=0.27uM | P03367,P03367 | Gag-Pol polyprotein (Pr160Gag-Pol),Gag-Pol polyprotein (Pr160Gag-Pol) | Nc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2C[NH2+]C[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)cc1 | 592.767 | 2.2472 | 143.41 | 10 | 41 | 3 | 6 | 0.24116 |
2pwd | 1.8 | 2,007 | NOJ | A | 8000 | ki | = | 40 | uM | -4.39794 | MOAD | Ki=40.0uM | Q2PS28 | Sucrose isomerase | OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O | 164.181 | -3.993 | 97.53 | 1 | 11 | 5 | 4 | 0.272743 |
2pwd | 1.8 | 2,007 | NOJ | B | 8001 | ki | = | 40 | uM | -4.39794 | MOAD | Ki=40.0uM | Q2PS28 | Sucrose isomerase | OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O | 164.181 | -3.993 | 97.53 | 1 | 11 | 5 | 4 | 0.272743 |
2pwg | 2.2 | 2,007 | CTS | A | 8000 | ki | = | 15 | uM | -4.823909 | MOAD | Ki=15.0uM | Q2PS28 | Sucrose isomerase | O[C@H]1[C@H](O)[C@@H](O)C[N@@H+]2CC[C@H](O)[C@H]12 | 190.219 | -3.8992 | 85.36 | 0 | 13 | 5 | 4 | 0.270221 |
2pwg | 2.2 | 2,007 | CTS | B | 8001 | ki | = | 15 | uM | -4.823909 | MOAD | Ki=15.0uM | Q2PS28 | Sucrose isomerase | O[C@H]1[C@H](O)[C@@H](O)C[N@@H+]2CC[C@H](O)[C@H]12 | 190.219 | -3.8992 | 85.36 | 0 | 13 | 5 | 4 | 0.270221 |
2pwr | 1.5 | 2,008 | G4G | B | 501 | ki | = | 0.26 | uM | -6.585027 | MOAD | Ki=0.26uM | P03367,P03367 | Gag-Pol polyprotein (Pr160Gag-Pol),Gag-Pol polyprotein (Pr160Gag-Pol) | NC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2C[NH2+]C[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(C(N)=O)cc2)cc1 | 648.787 | 1.2806 | 177.55 | 12 | 45 | 3 | 6 | 0.208392 |
2pxj | 2.0 | 2,007 | OGA | B | 6001 | ic50 | = | 250,000 | nM | -3.60206 | BindingDB | IC50=250000nM | O75164 | JmjC domain-containing histone demethylation protein 3A | O=C([O-])CNC(=O)C(=O)[O-] | 145.07 | -4.3976 | 109.36 | 2 | 10 | 1 | 5 | 0.394313 |
2pxj | 2.0 | 2,007 | OGA | A | 5001 | ic50 | = | 250,000 | nM | -3.60206 | BindingDB | IC50=250000nM | O75164 | JmjC domain-containing histone demethylation protein 3A | O=C([O-])CNC(=O)C(=O)[O-] | 145.07 | -4.3976 | 109.36 | 2 | 10 | 1 | 5 | 0.394313 |
2py4 | 1.49 | 2,007 | DUP | A | 777 | kd | = | 0.2 | uM | -6.69897 | MOAD | Kd=0.2uM | P9WNS5 | Deoxyuridine 5'-triphosphate nucleotidohydrolase | O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])N[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1 | 463.125 | -4.4267 | 258.26 | 8 | 28 | 3 | 14 | 0.307472 |
2pyd | 1.93 | 2,008 | GLC | A | 998 | ki | = | 1.7 | mM | -2.769551 | MOAD | Ki=1.7mM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
2pyi | 1.88 | 2,008 | DL8 | A | 998 | ki | = | 179 | uM | -3.747147 | MOAD | Ki=179.0uM | P00489 | Glycogen phosphorylase, muscle form | O=C(Cn1cc(-c2ccccc2)nn1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 364.358 | -2.1388 | 149.96 | 5 | 26 | 5 | 9 | 0.403402 |
2pym | 1.9 | 2,008 | 1UN | A | 1001 | kd | = | 150 | nM | -6.823909 | MOAD | Kd=150.0nM | P03367,P03367 | PROTEASE RETROPEPSIN,PROTEASE RETROPEPSIN | Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | 568.804 | 3.33052 | 103.1 | 9 | 40 | 5 | 5 | 0.29885 |
2pyn | 1.85 | 2,008 | 1UN | A | 1001 | kd | = | 27 | nM | -7.568636 | MOAD | Kd=27.0nM | P03367,P03367 | PROTEASE RETROPEPSIN,PROTEASE RETROPEPSIN | Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | 568.804 | 3.33052 | 103.1 | 9 | 40 | 5 | 5 | 0.29885 |
2pyy | 2.1 | 2,008 | GLU | A | 1620 | kd | = | 0.000023 | M | -4.638272 | MOAD | Kd=2.3e-05M | D0VWX9 | Ionotropic glutamate receptor bacterial homologue | [NH3+][C@@H](CCC(=O)[O-])C(=O)[O-] | 146.122 | -4.1231 | 107.9 | 4 | 10 | 1 | 4 | 0.434173 |
2pyy | 2.1 | 2,008 | GLU | B | 2620 | kd | = | 0.000023 | M | -4.638272 | MOAD | Kd=2.3e-05M | D0VWX9 | Ionotropic glutamate receptor bacterial homologue | [NH3+][C@@H](CCC(=O)[O-])C(=O)[O-] | 146.122 | -4.1231 | 107.9 | 4 | 10 | 1 | 4 | 0.434173 |
2pyy | 2.1 | 2,008 | GLU | C | 3620 | kd | = | 0.000023 | M | -4.638272 | MOAD | Kd=2.3e-05M | D0VWX9 | Ionotropic glutamate receptor bacterial homologue | [NH3+][C@@H](CCC(=O)[O-])C(=O)[O-] | 146.122 | -4.1231 | 107.9 | 4 | 10 | 1 | 4 | 0.434173 |
2pze | 1.7 | 2,007 | ATP | A | 1 | kd | = | 0.84 | uM | -6.075721 | MOAD | Kd=0.84uM | P13569,P13569 | Cystic fibrosis transmembrane conductance regulator,Cystic fibrosis transmembrane conductance regulator | 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 |
2pze | 1.7 | 2,007 | ATP | B | 2 | kd | = | 0.84 | uM | -6.075721 | MOAD | Kd=0.84uM | P13569,P13569 | Cystic fibrosis transmembrane conductance regulator,Cystic fibrosis transmembrane conductance regulator | 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 |
2pzi | 2.4 | 2,007 | AXX | A | 753 | ic50 | = | 3 | uM | -5.522879 | MOAD | ic50=3.0uM | P9WI73 | Probable serine/threonine-protein kinase pknG | NC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC2 | 264.35 | 2.0743 | 72.19 | 3 | 18 | 2 | 3 | 0.876892 |
2pzi | 2.4 | 2,007 | AXX | B | 752 | ic50 | = | 3 | uM | -5.522879 | MOAD | ic50=3.0uM | P9WI73 | Probable serine/threonine-protein kinase pknG | NC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC2 | 264.35 | 2.0743 | 72.19 | 3 | 18 | 2 | 3 | 0.876892 |
2pzn | 1.0 | 2,008 | 393 | A | 320 | kd | = | 14 | nM | -7.853872 | BindingDB | IC50=6nM,Kd=14nM | P15121 | Aldose reductase | O=C([O-])COc1cc(Cl)ccc1C(=O)NCc1cccc([N+](=O)[O-])c1 | 363.733 | 1.3069 | 121.6 | 7 | 25 | 1 | 6 | 0.584232 |
2pzv | 1.25 | 2,007 | IPH | C | 403 | kd | = | 135 | uM | -3.869666 | MOAD | Kd=135.0uM | P07445,P07445 | Steroid Delta-isomerase,Steroid Delta-isomerase | Oc1ccccc1 | 94.113 | 1.3922 | 20.23 | 0 | 7 | 1 | 1 | 0.51473 |
2pzv | 1.25 | 2,007 | IPH | D | 404 | kd | = | 135 | uM | -3.869666 | MOAD | Kd=135.0uM | P07445,P07445,P07445 | Steroid Delta-isomerase,Steroid Delta-isomerase,Steroid Delta-isomerase | Oc1ccccc1 | 94.113 | 1.3922 | 20.23 | 0 | 7 | 1 | 1 | 0.51473 |
2pzv | 1.25 | 2,007 | IPH | B | 402 | kd | = | 135 | uM | -3.869666 | MOAD | Kd=135.0uM | P07445,P07445 | Steroid Delta-isomerase,Steroid Delta-isomerase | Oc1ccccc1 | 94.113 | 1.3922 | 20.23 | 0 | 7 | 1 | 1 | 0.51473 |
2pzv | 1.25 | 2,007 | IPH | A | 401 | kd | = | 135 | uM | -3.869666 | MOAD | Kd=135.0uM | P07445,P07445,P07445 | Steroid Delta-isomerase,Steroid Delta-isomerase,Steroid Delta-isomerase | Oc1ccccc1 | 94.113 | 1.3922 | 20.23 | 0 | 7 | 1 | 1 | 0.51473 |
2q0i | 1.57 | 2,008 | BEZ | A | 990 | kd | = | 29.1 | uM | -4.536107 | MOAD | Kd=29.1uM | P20581 | Quinolone signal response protein | O=C([O-])c1ccccc1 | 121.115 | 0.0501 | 40.13 | 1 | 9 | 0 | 2 | 0.526318 |
2q0j | 2.1 | 2,008 | BEZ | A | 500 | kd | = | 29.1 | uM | -4.536107 | MOAD | Kd=29.1uM | P20581 | Quinolone signal response protein | O=C([O-])c1ccccc1 | 121.115 | 0.0501 | 40.13 | 1 | 9 | 0 | 2 | 0.526318 |
2q0j | 2.1 | 2,008 | BEZ | B | 500 | kd | = | 29.1 | uM | -4.536107 | MOAD | Kd=29.1uM | P20581 | Quinolone signal response protein | O=C([O-])c1ccccc1 | 121.115 | 0.0501 | 40.13 | 1 | 9 | 0 | 2 | 0.526318 |
2q0u | 1.45 | 2,007 | LAB | A | 401 | ic50 | = | 8,470 | nM | -5.072117 | BindingDB | IC50=8470nM | P68135 | Actin | C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2 | 395.521 | 3.3034 | 84.86 | 1 | 27 | 2 | 6 | 0.523415 |
2q11 | 2.4 | 2,007 | XX4 | A | 501 | ki | = | 900 | nM | -6.045757 | MOAD | Ki=900.0nM | P56817 | Beta-secretase 1 | CN(C(=O)CCN1Cc2cc(C(=O)c3ccccc3)ccc2[NH+]=C1N)C1CCCCC1 | 419.549 | 1.9412 | 80.61 | 6 | 31 | 2 | 4 | 0.701562 |
2q11 | 2.4 | 2,007 | XX4 | B | 502 | ki | = | 900 | nM | -6.045757 | MOAD | Ki=900.0nM | P56817 | Beta-secretase 1 | CN(C(=O)CCN1Cc2cc(C(=O)c3ccccc3)ccc2[NH+]=C1N)C1CCCCC1 | 419.549 | 1.9412 | 80.61 | 6 | 31 | 2 | 4 | 0.701562 |
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