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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3fnf | 2.3 | 2,009 | JPM | D | 430 | ic50 | = | 51 | nM | -7.29243 | MOAD | ic50=51.0nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | Oc1cc(Cc2ccccc2)ccc1Oc1ccc(Cl)cc1Cl | 345.225 | 6.0821 | 29.46 | 4 | 23 | 1 | 2 | 0.620653 |
3fnf | 2.3 | 2,009 | JPM | A | 400 | ic50 | = | 51 | nM | -7.29243 | MOAD | ic50=51.0nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | Oc1cc(Cc2ccccc2)ccc1Oc1ccc(Cl)cc1Cl | 345.225 | 6.0821 | 29.46 | 4 | 23 | 1 | 2 | 0.620653 |
3fnf | 2.3 | 2,009 | JPM | B | 410 | ic50 | = | 51 | nM | -7.29243 | MOAD | ic50=51.0nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | Oc1cc(Cc2ccccc2)ccc1Oc1ccc(Cl)cc1Cl | 345.225 | 6.0821 | 29.46 | 4 | 23 | 1 | 2 | 0.620653 |
3fng | 1.97 | 2,009 | JPL | A | 400 | ic50 | = | 110 | nM | -6.958607 | MOAD | ic50=110.0nM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | Oc1cc(CC2CCCCC2)ccc1Oc1ccc(Cl)cc1Cl | 351.273 | 6.6141 | 29.46 | 4 | 23 | 1 | 2 | 0.671118 |
3fnh | 2.8 | 2,009 | JPJ | A | 400 | ic50 | = | 21 | nM | -7.677781 | BindingDB | IC50=21nM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | Oc1cc(CCc2ccccc2)ccc1Oc1ccc(Cl)cc1Cl | 359.252 | 6.2765 | 29.46 | 5 | 24 | 1 | 2 | 0.58118 |
3fpd | 2.4 | 2,009 | Q4A | B | 2 | ic50 | = | 0.7 | uM | -6.154902 | MOAD | ic50=0.7uM | Q9H9B1 | Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 | COc1cc2nc(N3CCC[N@@H+](C)CC3)nc(N[C@H]3CC[N@H+](Cc4ccccc4)CC3)c2cc1OC | 492.668 | 1.0312 | 68.39 | 7 | 36 | 3 | 6 | 0.457989 |
3fpd | 2.4 | 2,009 | Q4A | A | 1 | ic50 | = | 0.7 | uM | -6.154902 | MOAD | ic50=0.7uM | Q9H9B1 | Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 | COc1cc2nc(N3CCC[N@@H+](C)CC3)nc(N[C@H]3CC[N@H+](Cc4ccccc4)CC3)c2cc1OC | 492.668 | 1.0312 | 68.39 | 7 | 36 | 3 | 6 | 0.457989 |
3fpm | 3.3 | 2,009 | 793 | A | 1 | ic50 | = | 8,900 | nM | -5.05061 | BindingDB | IC50=8900nM | P49137 | MAP kinase-activated protein kinase 2 | C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1 | 293.326 | 2.5943 | 71.09 | 5 | 22 | 2 | 5 | 0.707509 |
3fq0 | 1.69 | 2,009 | N22 | A | 219 | ic50 | = | 0.068 | uM | -7.167491 | MOAD | ic50=0.068uM | Q2YY41 | Trimethoprim-sensitive dihydrofolate reductase | CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC | 312.373 | 1.8148 | 96.28 | 4 | 23 | 2 | 6 | 0.835931 |
3fqc | 2.35 | 2,009 | 55V | A | 219 | ic50 | = | 0.064 | uM | -7.19382 | MOAD | ic50=0.064uM | Q2YY41 | Trimethoprim-sensitive dihydrofolate reductase | COc1cc(C(C)(C)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC | 356.426 | 2.30452 | 105.51 | 4 | 26 | 2 | 7 | 0.809763 |
3fqc | 2.35 | 2,009 | 55V | B | 219 | ic50 | = | 0.064 | uM | -7.19382 | MOAD | ic50=0.064uM | Q2YY41 | Trimethoprim-sensitive dihydrofolate reductase | COc1cc(C(C)(C)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC | 356.426 | 2.30452 | 105.51 | 4 | 26 | 2 | 7 | 0.809763 |
3fqe | 2.5 | 2,009 | P5C | A | 1 | ki | ~ | 0.0125 | uM | -7.90309 | MOAD | Ki~0.0125uM | P43405 | Tyrosine-protein kinase SYK | Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3[NH3+])ncc2C(N)=O)c1 | 341.439 | 1.59252 | 120.57 | 5 | 25 | 4 | 5 | 0.658014 |
3fqf | 1.77 | 2,009 | 55V | A | 219 | ic50 | = | 0.75 | uM | -6.124939 | MOAD | ic50=0.75uM | Q2YY41 | Trimethoprim-sensitive dihydrofolate reductase | COc1cc(C(C)(C)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC | 356.426 | 2.30452 | 105.51 | 4 | 26 | 2 | 7 | 0.809763 |
3fqh | 2.26 | 2,009 | 057 | A | 1 | ic50 | = | 0.57 | uM | -6.244125 | MOAD | ic50=0.57uM | P43405,P43405 | Tyrosine-protein kinase SYK,Tyrosine-protein kinase SYK | Cn1cc(-c2cc3cccnc3[nH]2)c2cc(C(=O)NC(C)(C)CO)ccc21 | 362.433 | 3.2223 | 82.94 | 4 | 27 | 3 | 4 | 0.521184 |
3fqh | 2.26 | 2,009 | 057 | B | 2 | ic50 | = | 0.57 | uM | -6.244125 | MOAD | ic50=0.57uM | P43405 | Tyrosine-protein kinase SYK | Cn1cc(-c2cc3cccnc3[nH]2)c2cc(C(=O)NC(C)(C)CO)ccc21 | 362.433 | 3.2223 | 82.94 | 4 | 27 | 3 | 4 | 0.521184 |
3fqk | 2.2 | 2,009 | 79Z | B | 571 | ic50 | = | 0.081 | uM | -7.091515 | MOAD | ic50=0.081uM | P26663 | RNA-directed RNA polymerase | CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12 | 446.5 | 3.2342 | 99.85 | 7 | 31 | 2 | 5 | 0.580504 |
3fqk | 2.2 | 2,009 | 79Z | A | 571 | ic50 | = | 0.081 | uM | -7.091515 | MOAD | ic50=0.081uM | P26663 | RNA-directed RNA polymerase | CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12 | 446.5 | 3.2342 | 99.85 | 7 | 31 | 2 | 5 | 0.580504 |
3fql | 1.8 | 2,009 | 79Z | A | 571 | kd | = | 0.071 | uM | -7.148742 | MOAD | Kd=0.071uM | Q9WMX2 | RNA-directed RNA polymerase | CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12 | 446.5 | 3.2342 | 99.85 | 7 | 31 | 2 | 5 | 0.580504 |
3fqo | 2.09 | 2,009 | N22 | A | 219 | ic50 | = | 0.67 | uM | -6.173925 | MOAD | ic50=0.67uM | Q2YY41 | Trimethoprim-sensitive dihydrofolate reductase | CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC | 312.373 | 1.8148 | 96.28 | 4 | 23 | 2 | 6 | 0.835931 |
3fqs | 2.1 | 2,009 | 585 | A | 1 | ic50 | = | 0.041 | uM | -7.387216 | MOAD | ic50=0.041uM | P43405 | Tyrosine-protein kinase SYK | COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC | 470.461 | 3.6332 | 128.75 | 7 | 34 | 3 | 10 | 0.470688 |
3fqv | 1.85 | 2,009 | 11F | A | 219 | ic50 | = | 0.77 | uM | -6.113509 | MOAD | ic50=0.77uM | Q2YY41 | Trimethoprim-sensitive dihydrofolate reductase | COc1cc([C@H](C)C#Cc2c(C)nc(N)nc2N)ccc1-c1ccccc1 | 358.445 | 3.78022 | 87.05 | 3 | 27 | 2 | 5 | 0.695865 |
3fqz | 1.72 | 2,009 | 11F | A | 219 | ic50 | = | 0.17 | uM | -6.769551 | MOAD | ic50=0.17uM | Q2YY41 | Trimethoprim-sensitive dihydrofolate reductase | COc1cc([C@H](C)C#Cc2c(C)nc(N)nc2N)ccc1-c1ccccc1 | 358.445 | 3.78022 | 87.05 | 3 | 27 | 2 | 5 | 0.695865 |
3fr0 | 2.7 | 2,009 | AJB | A | 501 | kd | = | 440 | nM | -6.356547 | BindingDB | EC50=420nM,Kd=440nM | P35557 | Glucokinase | Cc1csc(NC(=O)c2cc(Sc3nncn3C)ccc2N)n1 | 346.441 | 2.56572 | 98.72 | 4 | 23 | 2 | 8 | 0.704545 |
3fr2 | 2.2 | 2,009 | 8CA | A | 501 | ic50 | = | 0.59 | uM | -6.229148 | MOAD | ic50=0.59uM | P15090 | Fatty acid-binding protein, adipocyte | O=C([O-])c1cccc2c3c(n(Cc4ccccc4)c12)CCCC3 | 304.369 | 2.9319 | 45.06 | 3 | 23 | 0 | 3 | 0.746583 |
3fr4 | 2.16 | 2,009 | F8A | A | 501 | ic50 | = | 0.049 | uM | -7.309804 | MOAD | ic50=0.049uM | P15090 | Fatty acid-binding protein, adipocyte | O=C([O-])c1cccc2c3c(n(Cc4ccccc4C(F)(F)F)c12)CCCC3 | 372.366 | 3.9507 | 45.06 | 3 | 27 | 0 | 3 | 0.698848 |
3fr5 | 2.2 | 2,009 | I4A | A | 132 | ic50 | = | 0.069 | uM | -7.161151 | MOAD | ic50=0.069uM | P15090 | Fatty acid-binding protein, adipocyte | NC(=O)c1cccc(Cn2c3c(c4cccc(C(=O)[O-])c42)CCCCC3)c1 | 361.421 | 2.4209 | 88.15 | 4 | 27 | 1 | 4 | 0.723975 |
3fra | 2.35 | 2,010 | I2H | X | 300 | kd | = | 0 | M | -7.880814 | MOAD | Ka=76000000.0M^-1 | P0A017 | Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)O[C@@H](C1CC1)C=C2 | 354.41 | 2.4332 | 105.51 | 5 | 26 | 2 | 7 | 0.849205 |
3frb | 2.0 | 2,010 | TOP | X | 300 | kd | = | 0 | M | -6.763428 | MOAD | Ka=5800000.0M^-1 | P0A017 | Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 290.323 | 1.2576 | 105.51 | 5 | 21 | 2 | 7 | 0.853356 |
3fre | 2.2 | 2,010 | TOP | X | 300 | ki | = | 0.0006 | uM | -9.221849 | MOAD | Ki=0.0006uM | P0A017 | Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 290.323 | 1.2576 | 105.51 | 5 | 21 | 2 | 7 | 0.853356 |
3frf | 2.2 | 2,010 | XCF | X | 300 | ki | = | 0.003 | uM | -8.522879 | MOAD | Ki=0.003uM | P0A017 | Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)O[C@H](C1CC1)C=C2 | 354.41 | 2.4332 | 105.51 | 5 | 26 | 2 | 7 | 0.849205 |
3frg | 1.7 | 2,010 | SK4 | A | 1 | ic50 | = | 3.98 | nM | -8.400117 | MOAD | ic50=3.98nM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | COc1cccc(Nc2c(C(N)=O)cnc3ccc(S(C)(=O)=O)cc23)c1 | 371.418 | 2.4894 | 111.38 | 5 | 26 | 2 | 6 | 0.712639 |
3frj | 2.3 | 2,009 | A49 | B | 2 | ic50 | = | 167 | nM | -6.777284 | MOAD | ic50=167.0nM | P28845,P28845 | Corticosteroid 11-beta-Dehydrogenase, Isozyme 1,Corticosteroid 11-beta-Dehydrogenase, Isozyme 1 | C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[N@H+](CC3(C(N)=O)CC3)CC2)cc1)C(F)(F)F | 454.513 | 1.3738 | 88.07 | 7 | 32 | 3 | 3 | 0.581738 |
3fs6 | 1.23 | 2,009 | DH1 | A | 187 | ki | = | 230 | nM | -6.638272 | MOAD | Ki=230.0nM | P00374 | Dihydrofolate reductase | COc1ccc(OCCCCC(=O)[O-])cc1Cc1cnc(N)nc1N | 345.379 | 0.5394 | 136.41 | 9 | 25 | 2 | 8 | 0.628311 |
3fsj | 1.37 | 2,009 | D7K | X | 601 | kd | = | 0.113 | mM | -3.946922 | MOAD | Kd=0.113mM | P20906 | Benzoylformate decarboxylase | CO[P@](=O)([O-])[C@@](O)(c1ccccc1)c1sc(CCO[P@@](=O)([O-])OP(=O)([O-])[O-])c(C)[n+]1Cc1cnc(C)nc1N | 621.418 | -0.66106 | 247.05 | 12 | 39 | 2 | 15 | 0.188271 |
3fsk | 2.0 | 2,009 | RO6 | A | 450 | kd | = | 32 | nM | -7.49485 | BindingDB | Kd=32nM | Q16539 | Mitogen-activated protein kinase 14 | O=C1Nc2nc(N[C@H]3CC[C@H](O)CC3)ncc2CN1c1ccccc1Cl | 373.844 | 3.3975 | 90.38 | 3 | 26 | 3 | 5 | 0.766699 |
3fsm | 1.6 | 2,010 | 2NC | A | 204 | kd | = | 100 | nM | -7 | MOAD | Kd=100.0nM | P03369 | COVALENT DIMER [L-Ala51, D-Ala51'] HIV-1 PROTEASE | CCCC[C@@H](C[NH2+][C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC | 772.006 | -4.636 | 332.16 | 29 | 54 | 12 | 8 | 0.019604 |
3ft2 | 1.8 | 2,009 | VAL-ALA | P | 1-9 | ic50 | = | 44 | nM | -7.356547 | MOAD | ic50=44.0nM | P04439 | HLA class I histocompatibility antigen, A-2 alpha chain | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)[O-] | 1,041.147 | -8.702 | 476.08 | 35 | 73 | 11 | 17 | 0.026266 |
3ft3 | 1.95 | 2,009 | VAL-ALA | P | 1-9 | ic50 | = | 44 | nM | -7.356547 | MOAD | ic50=44.0nM | P04439 | HLA class I histocompatibility antigen, A-2 alpha chain | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)[O-] | 1,021.116 | -8.1847 | 449.64 | 33 | 72 | 10 | 17 | 0.031256 |
3ft4 | 1.9 | 2,009 | VAL-ALA | P | 1-9 | ic50 | = | 1,171 | nM | -5.931443 | MOAD | ic50=1171.0nM | P04439 | HLA class I histocompatibility antigen, A-2 alpha chain | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)[O-] | 1,041.171 | -10.7069 | 484.6 | 35 | 73 | 12 | 16 | 0.015929 |
3ft5 | 1.9 | 2,009 | MO8 | A | 237 | ic50 | = | 15 | uM | -4.823909 | MOAD | ic50=15.0uM | P07900 | Heat shock protein HSP 90-alpha | Cc1nc(N)nc2c1CSCC2 | 181.264 | 1.15652 | 51.8 | 0 | 12 | 1 | 4 | 0.652164 |
3ft8 | 2.0 | 2,009 | MOJ | A | 237 | ic50 | = | 0.03 | uM | -7.522879 | MOAD | ic50=0.03uM | P07900 | Heat shock protein HSP 90-alpha | Cc1nc(N)nc2c1/C(=N/O)C[C@@H](c1ccc(F)cc1-c1cccnc1)C2 | 363.396 | 3.47662 | 97.28 | 2 | 27 | 2 | 6 | 0.536583 |
3fts | 2.33 | 2,009 | STL | A | 710 | ic50 | = | 212 | uM | -3.673664 | MOAD | ic50=212.0uM | P09960 | Leukotriene A-4 hydrolase | Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 | 228.247 | 2.9738 | 60.69 | 2 | 17 | 3 | 3 | 0.692341 |
3ftu | 1.9 | 2,009 | RE2 | A | 710 | ic50 | = | 247 | uM | -3.607303 | MOAD | ic50=247.0uM | P09960 | Leukotriene A-4 hydrolase | Oc1ccc(CCc2cc(O)cc(O)c2)cc1 | 230.263 | 2.5886 | 60.69 | 3 | 17 | 3 | 3 | 0.759103 |
3ftv | 1.7 | 2,009 | 11X | A | 710 | ic50 | = | 1,667 | uM | -2.778064 | MOAD | ic50=1667.0uM | P09960 | Leukotriene A-4 hydrolase | c1ccc(NCc2cccnc2)cc1 | 184.242 | 2.6937 | 24.92 | 3 | 14 | 1 | 2 | 0.792874 |
3ftw | 1.85 | 2,009 | 11X | A | 710 | ic50 | = | 1,667,000 | nM | -2.778064 | BindingDB | IC50=1667000nM | P09960 | Leukotriene A-4 hydrolase | c1ccc(NCc2cccnc2)cc1 | 184.242 | 2.6937 | 24.92 | 3 | 14 | 1 | 2 | 0.792874 |
3ftx | 1.96 | 2,009 | BES | A | 720 | kd | = | 2,050 | nM | -5.688246 | BindingDB | IC50=4000nM,Kd=2050nM,Ki=320nM | P09960 | Leukotriene A-4 hydrolase | CC(C)C[C@H](NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] | 308.378 | -1.5187 | 117.1 | 8 | 22 | 3 | 4 | 0.540483 |
3ftx | 1.96 | 2,009 | RE2 | A | 710 | ic50 | = | 145,000 | nM | -3.838632 | BindingDB | IC50=145000nM | P09960 | Leukotriene A-4 hydrolase | Oc1ccc(CCc2cc(O)cc(O)c2)cc1 | 230.263 | 2.5886 | 60.69 | 3 | 17 | 3 | 3 | 0.759103 |
3fty | 2.15 | 2,009 | 3IP | A | 710 | ic50 | = | 619 | uM | -3.208309 | MOAD | ic50=619.0uM | P09960 | Leukotriene A-4 hydrolase | Nc1ncccc1OCc1ccccc1 | 200.241 | 2.2428 | 48.14 | 3 | 15 | 1 | 3 | 0.826128 |
3ftz | 2.0 | 2,010 | 848 | A | 710 | ic50 | >= | 2,000,000 | nM | -2.69897 | BindingDB | IC50=>2000000nM | P09960 | Leukotriene A-4 hydrolase | Nc1ccccc1OCc1cccnc1 | 200.241 | 2.2428 | 48.14 | 3 | 15 | 1 | 3 | 0.77281 |
3fu0 | 1.8 | 2,009 | 22F | A | 710 | ic50 | = | 5,308 | uM | -2.275069 | MOAD | ic50=5308.0uM | P09960 | Leukotriene A-4 hydrolase | O=C(c1ccncc1)c1ccc(F)cc1 | 201.2 | 2.4517 | 29.96 | 2 | 15 | 0 | 2 | 0.698357 |
3fu3 | 2.0 | 2,009 | 92G | A | 720 | ic50 | = | 1,443 | uM | -2.840734 | MOAD | ic50=1443.0uM | P09960 | Leukotriene A-4 hydrolase | Nc1nc(-c2ccc(O)cc2)cs1 | 192.243 | 2.0979 | 59.14 | 1 | 13 | 2 | 4 | 0.726983 |
3fu3 | 2.0 | 2,009 | 92G | A | 710 | ic50 | = | 1,443 | uM | -2.840734 | MOAD | ic50=1443.0uM | P09960 | Leukotriene A-4 hydrolase | Nc1nc(-c2ccc(O)cc2)cs1 | 192.243 | 2.0979 | 59.14 | 1 | 13 | 2 | 4 | 0.726983 |
3fu5 | 2.3 | 2,009 | 492 | A | 710 | ic50 | = | 75.2 | uM | -4.123782 | MOAD | ic50=75.2uM | P09960 | Leukotriene A-4 hydrolase | [NH3+]Cc1ccc(-c2cccs2)s1 | 196.32 | 2.2185 | 27.64 | 2 | 12 | 1 | 2 | 0.762538 |
3fu6 | 2.05 | 2,009 | 80G | A | 710 | ic50 | = | 106 | uM | -3.974694 | MOAD | ic50=106.0uM | P09960 | Leukotriene A-4 hydrolase | [NH3+]Cc1ccc(-c2cccs2)cc1 | 190.291 | 2.157 | 27.64 | 2 | 13 | 1 | 1 | 0.751293 |
3fuc | 1.45 | 2,009 | 9D9 | A | 301 | kd | = | 190 | pM | -9.721246 | MOAD | Kd=190.0pM | P55859,P55859 | Purine nucleoside phosphorylase,Purine nucleoside phosphorylase | Nc1nc2c(CCCCC(F)(F)P(=O)([O-])[O-])c[nH]c2c(=O)[nH]1 | 334.219 | 0.0527 | 150.75 | 6 | 22 | 3 | 6 | 0.501493 |
3fuc | 1.45 | 2,009 | 9D9 | B | 301 | kd | = | 190 | pM | -9.721246 | MOAD | Kd=190.0pM | P55859,P55859 | Purine nucleoside phosphorylase,Purine nucleoside phosphorylase | Nc1nc2c(CCCCC(F)(F)P(=O)([O-])[O-])c[nH]c2c(=O)[nH]1 | 334.219 | 0.0527 | 150.75 | 6 | 22 | 3 | 6 | 0.501493 |
3fuc | 1.45 | 2,009 | 9D9 | C | 301 | kd | = | 190 | pM | -9.721246 | MOAD | Kd=190.0pM | P55859,P55859 | Purine nucleoside phosphorylase,Purine nucleoside phosphorylase | Nc1nc2c(CCCCC(F)(F)P(=O)([O-])[O-])c[nH]c2c(=O)[nH]1 | 334.219 | 0.0527 | 150.75 | 6 | 22 | 3 | 6 | 0.501493 |
3fud | 2.2 | 2,009 | 692 | A | 710 | ic50 | > | 2,000 | uM | -2.69897 | MOAD | ic50>2000.0uM | P09960 | Leukotriene A-4 hydrolase | C[NH2+]Cc1ccccc1-c1cccs1 | 204.318 | 2.1083 | 16.61 | 3 | 14 | 1 | 1 | 0.78833 |
3fue | 2.38 | 2,009 | 11S | A | 710 | ic50 | = | 1,510 | uM | -2.821023 | MOAD | ic50=1510.0uM | P09960 | Leukotriene A-4 hydrolase | Clc1ccc2[nH]ccc2c1 | 151.596 | 2.8213 | 15.79 | 0 | 10 | 1 | 0 | 0.596155 |
3fuf | 2.6 | 2,009 | 14O | A | 710 | ic50 | >= | 2,000,000 | nM | -2.69897 | BindingDB | IC50=>2000000nM | P09960 | Leukotriene A-4 hydrolase | Fc1ccc2[nH]ccc2c1 | 135.141 | 2.307 | 15.79 | 0 | 10 | 1 | 0 | 0.570115 |
3fuf | 2.6 | 2,009 | BES | A | 720 | kd | = | 2,050 | nM | -5.688246 | BindingDB | IC50=4000nM,Kd=2050nM,Ki=320nM | P09960 | Leukotriene A-4 hydrolase | CC(C)C[C@H](NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] | 308.378 | -1.5187 | 117.1 | 8 | 22 | 3 | 4 | 0.540483 |
3fuh | 1.8 | 2,009 | BES | A | 720 | kd | = | 2,050 | nM | -5.688246 | BindingDB | IC50=4000nM,Kd=2050nM,Ki=320nM | P09960 | Leukotriene A-4 hydrolase | CC(C)C[C@H](NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] | 308.378 | -1.5187 | 117.1 | 8 | 22 | 3 | 4 | 0.540483 |
3fuh | 1.8 | 2,009 | 5H1 | A | 710 | ic50 | >= | 2,000,000 | nM | -2.69897 | BindingDB | IC50=>2000000nM | P09960 | Leukotriene A-4 hydrolase | Oc1ccc2[nH]ccc2c1 | 133.15 | 1.8735 | 36.02 | 0 | 10 | 2 | 1 | 0.565083 |
3fui | 2.2 | 2,009 | 812 | A | 710 | ic50 | = | 0.157 | uM | -6.8041 | MOAD | ic50=0.157uM | P09960 | Leukotriene A-4 hydrolase | c1ccc(CNc2ccc(OC[C@H]3CCC[NH2+]3)cc2)cc1 | 283.395 | 2.4033 | 37.87 | 6 | 21 | 2 | 2 | 0.854118 |
3fuj | 1.9 | 2,009 | 00G | A | 710 | ic50 | = | 234 | uM | -3.630784 | MOAD | ic50=234.0uM | P09960 | Leukotriene A-4 hydrolase | c1ccn(CCOc2ccc3[nH]ccc3c2)c1 | 226.279 | 3.0484 | 29.95 | 4 | 17 | 1 | 2 | 0.727695 |
3fuk | 1.95 | 2,009 | 58Z | A | 710 | ic50 | = | 966 | uM | -3.015023 | MOAD | ic50=966.0uM | P09960 | Leukotriene A-4 hydrolase | O=C([O-])[C@H]1CC[N@@H+](CCOc2ccc3[nH]ccc3c2)CC1 | 288.347 | -0.4085 | 69.59 | 5 | 21 | 2 | 3 | 0.7858 |
3ful | 2.39 | 2,010 | 52D | A | 710 | ic50 | = | 199 | uM | -3.701147 | MOAD | ic50=199.0uM | P09960 | Leukotriene A-4 hydrolase | O=C(c1ccncc1)c1ccc(OCC[NH+]2CCCC2)cc1 | 297.378 | 1.3701 | 43.63 | 6 | 22 | 1 | 3 | 0.819112 |
3fum | 2.15 | 2,009 | 80A | A | 710 | ic50 | = | 170 | uM | -3.769551 | MOAD | ic50=170.0uM | P09960 | Leukotriene A-4 hydrolase | O[C@@H](c1ccncc1)c1ccc(OCC[NH+]2CCCC2)cc1 | 299.394 | 1.2208 | 46.79 | 6 | 22 | 2 | 3 | 0.843012 |
3fun | 1.58 | 2,009 | 798 | A | 710 | ic50 | = | 0.189 | uM | -6.723538 | MOAD | ic50=0.189uM | P09960 | Leukotriene A-4 hydrolase | O=C(c1ccc(OC[C@H]2CCC[NH2+]2)cc1)c1ccc(-c2ccsc2)cc1 | 364.49 | 3.7507 | 42.91 | 6 | 26 | 1 | 3 | 0.677092 |
3fup | 2.4 | 2,009 | MI1 | B | 1 | ic50 | = | 21.7 | nM | -7.66354 | MOAD | ic50=21.7nM | O60674 | Tyrosine-protein kinase JAK2 | C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 | 312.377 | 1.54478 | 88.91 | 3 | 23 | 1 | 5 | 0.928451 |
3fup | 2.4 | 2,009 | MI1 | A | 1 | ic50 | = | 21.7 | nM | -7.66354 | MOAD | ic50=21.7nM | O60674 | Tyrosine-protein kinase JAK2 | C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 | 312.377 | 1.54478 | 88.91 | 3 | 23 | 1 | 5 | 0.928451 |
3fur | 2.3 | 2,009 | Z12 | A | 1 | ki | = | 10 | nM | -8 | MOAD | Ki=10.0nM | P37231 | Peroxisome proliferator-activated receptor gamma | O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl | 514.217 | 7.4415 | 68.29 | 5 | 31 | 1 | 4 | 0.300722 |
3fv1 | 1.5 | 2,010 | DYH | B | 2 | ki | = | 0.5 | nM | -9.30103 | MOAD | Ki=0.5nM | P39086 | Glutamate receptor, ionotropic kainate 1 | C[NH2+][C@H]1[C@H]2O[C@@](C[C@H]([NH3+])C(=O)[O-])(C(=O)[O-])C[C@H]2OC[C@H]1O | 304.299 | -6.664 | 163.2 | 5 | 21 | 3 | 7 | 0.454098 |
3fv1 | 1.5 | 2,010 | DYH | A | 1 | ki | = | 0.5 | nM | -9.30103 | MOAD | Ki=0.5nM | P39086 | Glutamate receptor, ionotropic kainate 1 | C[NH2+][C@H]1[C@H]2O[C@@](C[C@H]([NH3+])C(=O)[O-])(C(=O)[O-])C[C@H]2OC[C@H]1O | 304.299 | -6.664 | 163.2 | 5 | 21 | 3 | 7 | 0.454098 |
3fv2 | 1.5 | 2,010 | NDZ | A | 791 | ki | = | 7.7 | nM | -8.113509 | MOAD | Ki=7.7nM | P39086 | Glutamate receptor, ionotropic kainate 1 | [NH3+][C@@H](C[C@]1(C(=O)[O-])C[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O1)C(=O)[O-] | 290.248 | -5.8649 | 166.82 | 4 | 20 | 3 | 8 | 0.459754 |
3fv2 | 1.5 | 2,010 | NDZ | B | 791 | ki | = | 7.7 | nM | -8.113509 | MOAD | Ki=7.7nM | P39086 | Glutamate receptor, ionotropic kainate 1 | [NH3+][C@@H](C[C@]1(C(=O)[O-])C[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O1)C(=O)[O-] | 290.248 | -5.8649 | 166.82 | 4 | 20 | 3 | 8 | 0.459754 |
3fv3 | 1.85 | 2,009 | IVA-STA | O | 501-506 | ki | = | 0.3 | nM | -9.522879 | MOAD | Ki=0.3nM | P32951 | Sapp1p-secreted aspartic protease 1 | CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)[O-])C(C)C)C(C)C | 684.896 | 0.1325 | 226.09 | 22 | 48 | 7 | 9 | 0.082168 |
3fv3 | 1.85 | 2,009 | IVA-STA | N | 501-506 | ki | = | 0.3 | nM | -9.522879 | MOAD | Ki=0.3nM | P32951 | Sapp1p-secreted aspartic protease 1 | CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)[O-])C(C)C)C(C)C | 684.896 | 0.1325 | 226.09 | 22 | 48 | 7 | 9 | 0.082168 |
3fv3 | 1.85 | 2,009 | IVA-STA | M | 501-506 | ki | = | 0.3 | nM | -9.522879 | MOAD | Ki=0.3nM | P32951 | Sapp1p-secreted aspartic protease 1 | CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)[O-])C(C)C)C(C)C | 684.896 | 0.1325 | 226.09 | 22 | 48 | 7 | 9 | 0.082168 |
3fv3 | 1.85 | 2,009 | IVA-STA | L | 501-506 | ki | = | 0.3 | nM | -9.522879 | MOAD | Ki=0.3nM | P32951 | Sapp1p-secreted aspartic protease 1 | CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)[O-])C(C)C)C(C)C | 684.896 | 0.1325 | 226.09 | 22 | 48 | 7 | 9 | 0.082168 |
3fv3 | 1.85 | 2,009 | IVA-STA | K | 501-506 | ki | = | 0.3 | nM | -9.522879 | MOAD | Ki=0.3nM | P32951 | Sapp1p-secreted aspartic protease 1 | CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)[O-])C(C)C)C(C)C | 684.896 | 0.1325 | 226.09 | 22 | 48 | 7 | 9 | 0.082168 |
3fv3 | 1.85 | 2,009 | IVA-STA | J | 501-506 | ki | = | 0.3 | nM | -9.522879 | MOAD | Ki=0.3nM | P32951 | Sapp1p-secreted aspartic protease 1 | CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)[O-])C(C)C)C(C)C | 684.896 | 0.1325 | 226.09 | 22 | 48 | 7 | 9 | 0.082168 |
3fv3 | 1.85 | 2,009 | IVA-STA | I | 501-506 | ki | = | 0.3 | nM | -9.522879 | MOAD | Ki=0.3nM | P32951 | Sapp1p-secreted aspartic protease 1 | CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)[O-])C(C)C)C(C)C | 684.896 | 0.1325 | 226.09 | 22 | 48 | 7 | 9 | 0.082168 |
3fv3 | 1.85 | 2,009 | IVA-STA | P | 501-506 | ki | = | 0.3 | nM | -9.522879 | MOAD | Ki=0.3nM | P32951 | Sapp1p-secreted aspartic protease 1 | CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)[O-])C(C)C)C(C)C | 684.896 | 0.1325 | 226.09 | 22 | 48 | 7 | 9 | 0.082168 |
3fvg | 1.5 | 2,010 | MS8 | A | 901 | ki | = | 128 | nM | -6.89279 | MOAD | Ki=128.0nM | P39086 | Glutamate receptor, ionotropic kainate 1 | [NH3+][C@@H](C[C@]1(C(=O)[O-])C[C@H]2OCCC[C@H]2O1)C(=O)[O-] | 258.25 | -3.8065 | 126.36 | 4 | 18 | 1 | 6 | 0.550563 |
3fvg | 1.5 | 2,010 | MS8 | B | 902 | ki | = | 128 | nM | -6.89279 | MOAD | Ki=128.0nM | P39086 | Glutamate receptor, ionotropic kainate 1 | [NH3+][C@@H](C[C@]1(C(=O)[O-])C[C@H]2OCCC[C@H]2O1)C(=O)[O-] | 258.25 | -3.8065 | 126.36 | 4 | 18 | 1 | 6 | 0.550563 |
3fvh | 1.58 | 2,009 | ACE-NH2 | B | 1-7 | kd | = | 0.447 | uM | -6.349692 | MOAD | Kd=0.447uM | P53350 | Serine/threonine-protein kinase PLK1 | CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)[C@@H](C)OP(=O)([O-])[O-] | 646.595 | -4.8265 | 309.92 | 18 | 44 | 8 | 12 | 0.069672 |
3fvk | 1.5 | 2,010 | 8DX | A | 1 | ki | = | 1.5 | nM | -8.823909 | MOAD | Ki=1.5nM | P39086 | Glutamate receptor, ionotropic kainate 1 | [NH3+][C@@H](C[C@]1(C(=O)[O-])C[C@H]2OC[C@@H](O)C[C@H]2O1)C(=O)[O-] | 274.249 | -4.8357 | 146.59 | 4 | 19 | 2 | 7 | 0.522229 |
3fvk | 1.5 | 2,010 | 8DX | B | 2 | ki | = | 1.5 | nM | -8.823909 | MOAD | Ki=1.5nM | P39086 | Glutamate receptor, ionotropic kainate 1 | [NH3+][C@@H](C[C@]1(C(=O)[O-])C[C@H]2OC[C@@H](O)C[C@H]2O1)C(=O)[O-] | 274.249 | -4.8357 | 146.59 | 4 | 19 | 2 | 7 | 0.522229 |
3fvn | 1.5 | 2,010 | 9DX | B | 2 | ki | = | 169 | nM | -6.772113 | MOAD | Ki=169.0nM | P39086 | Glutamate receptor, ionotropic kainate 1 | [NH3+][C@@H](C[C@]1(C(=O)[O-])C[C@H]2OCC[C@@H](O)[C@H]2O1)C(=O)[O-] | 274.249 | -4.8357 | 146.59 | 4 | 19 | 2 | 7 | 0.522229 |
3fvn | 1.5 | 2,010 | 9DX | A | 1 | ki | = | 169 | nM | -6.772113 | MOAD | Ki=169.0nM | P39086 | Glutamate receptor, ionotropic kainate 1 | [NH3+][C@@H](C[C@]1(C(=O)[O-])C[C@H]2OCC[C@@H](O)[C@H]2O1)C(=O)[O-] | 274.249 | -4.8357 | 146.59 | 4 | 19 | 2 | 7 | 0.522229 |
3fw1 | 1.75 | 2,009 | STI | A | 233 | ic50 | = | 80 | nM | -7.09691 | MOAD | ic50=80.0nM | P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone] | 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 |
3fw3 | 1.72 | 2,009 | ETS | B | 303 | ic50 | = | 43 | nM | -7.366532 | MOAD | ic50=43.0nM | P22748 | Carbonic anhydrase 4 | CC[NH2+][C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | 325.457 | -0.4142 | 110.91 | 3 | 19 | 2 | 5 | 0.786337 |
3fw3 | 1.72 | 2,009 | ETS | A | 302 | ic50 | = | 43 | nM | -7.366532 | MOAD | ic50=43.0nM | P22748 | Carbonic anhydrase 4 | CC[NH2+][C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | 325.457 | -0.4142 | 110.91 | 3 | 19 | 2 | 5 | 0.786337 |
3fw4 | 2.3 | 2,010 | CAQ | C | 180 | kd | = | 0.4 | nM | -9.39794 | MOAD | Kd=0.4nM | P80188 | Neutrophil gelatinase-associated lipocalin | Oc1ccccc1O | 110.112 | 1.0978 | 40.46 | 0 | 8 | 2 | 2 | 0.490728 |
3fw4 | 2.3 | 2,010 | CAQ | A | 180 | kd | = | 0.4 | nM | -9.39794 | MOAD | Kd=0.4nM | P80188 | Neutrophil gelatinase-associated lipocalin | Oc1ccccc1O | 110.112 | 1.0978 | 40.46 | 0 | 8 | 2 | 2 | 0.490728 |
3fwv | 2.2 | 2,009 | ACE-PHE | D | 0-5 | kd | = | 2.3 | uM | -5.638272 | MOAD | Kd=2.3uM | P31948 | Hsc70/Hsp90-organizing protein | CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(C)C | 692.768 | -4.1078 | 265.89 | 22 | 48 | 5 | 12 | 0.077631 |
3fwv | 2.2 | 2,009 | ACE-PHE | C | 0-5 | kd | = | 2.3 | uM | -5.638272 | MOAD | Kd=2.3uM | P31948 | Hsc70/Hsp90-organizing protein | CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(C)C | 692.768 | -4.1078 | 265.89 | 22 | 48 | 5 | 12 | 0.077631 |
3fx5 | 0.93 | 2,009 | KNI | B | 900 | ki | < | 1 | nM | -9 | MOAD | Ki<1.0nM | P03367,P03367 | protease,protease | CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C | 667.854 | 2.366 | 149.96 | 13 | 46 | 4 | 9 | 0.215578 |
3fx6 | 1.851 | 2,009 | BPX | E | 311 | ki | = | 0.16 | uM | -6.79588 | MOAD | Ki=0.16uM | P00730 | Carboxypeptidase A1 | O=C([O-])[C@H](Cc1ccccc1)CC(O)(O)C[N+](=O)[O-] | 268.245 | -1.0571 | 123.73 | 7 | 19 | 2 | 6 | 0.368928 |
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