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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5dkh | 1.7 | 2,016 | 5C0 | B | 1505 | kd | = | 37 | nM | -7.431798 | BindingDB | Kd=37nM | P51531,P51531 | Probable global transcription activator SNF2L2,Probable global transcription activator SNF2L2 | O=C(/C=C/N1[C@H]2CC[C@@H]1c1ncnc(NC3CC3)c1C2)c1ccccc1O | 362.433 | 3.2147 | 78.35 | 5 | 27 | 2 | 6 | 0.628106 |
5dkn | 1.528 | 2,016 | B7I | A | 103 | kd | = | 202.6 | uM | -3.693361 | MOAD | Kd=202.6uM | P02638 | Protein S100-B | c1c[nH]c(-c2ccc(OCCCCCCCOc3ccc(-c4ncc[nH]4)cc3)cc2)n1 | 416.525 | 5.8751 | 75.82 | 12 | 31 | 2 | 4 | 0.283017 |
5dkr | 1.742 | 2,016 | 5CZ | A | 103 | kd | = | 6 | uM | -5.221849 | MOAD | Kd=6.0uM | P02638,P02638 | Protein S100-B,Protein S100-B | NC(=[NH2+])c1ccc(Oc2ccc(-c3cc4ccc(C(N)=[NH2+])cc4[nH]3)cc2)cc1 | 371.444 | 0.556 | 128.24 | 5 | 28 | 5 | 1 | 0.259582 |
5dls | 2.15 | 2,015 | 5CV | A | 301 | ic50 | = | 4.4 | nM | -8.356547 | MOAD | ic50=4.4nM | O14757 | Serine/threonine-protein kinase Chk1 | C[NH+](C)CC(C)(C)COc1ccc2[nH]c(-c3cc(NC(=O)c4cnn(Cc5ccccc5)c4)c[nH]c3=O)cc2c1 | 539.66 | 3.5698 | 109.24 | 10 | 40 | 4 | 5 | 0.217582 |
5dlv | 2.0 | 2,016 | 5D5 | A | 930 | ic50 | = | 10.4 | uM | -4.982967 | MOAD | ic50=10.4uM | Q64610 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 | C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 498.706 | 3.0547 | 126.76 | 7 | 34 | 3 | 6 | 0.463159 |
5dlv | 2.0 | 2,016 | 5D5 | B | 927 | ic50 | = | 10.4 | uM | -4.982967 | MOAD | ic50=10.4uM | Q64610,Q64610 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 2,Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 | C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 498.706 | 3.0547 | 126.76 | 7 | 34 | 3 | 6 | 0.463159 |
5dlw | 1.8 | 2,016 | 5D5 | A | 905 | ki | = | 9 | uM | -5.045757 | MOAD | Ki=9.0uM | Q64610 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 | C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 498.706 | 3.0547 | 126.76 | 7 | 34 | 3 | 6 | 0.463159 |
5dlx | 1.9 | 2,016 | 5D2 | A | 201 | kd | = | 2 | uM | -5.69897 | MOAD | Kd=2.0uM | O60885 | Bromodomain-containing protein 4 | Cc1nnc2ccc(N3CCC(C(=O)NCCC[NH+]4CCN(c5cccc(Cl)c5)CC4)CC3)nn12 | 498.055 | 1.21392 | 83.1 | 7 | 35 | 2 | 7 | 0.47748 |
5dlz | 1.7 | 2,016 | 5D1 | A | 201 | kd | = | 1.8 | uM | -5.744727 | MOAD | Kd=1.8uM | O60885 | Bromodomain-containing protein 4 | Cc1cccc(C[N@H+]2CC[C@@H](CNC(=O)CCCOc3cc(=O)n(C)c4ccccc34)CC2)c1 | 462.614 | 2.61722 | 64.77 | 9 | 34 | 2 | 4 | 0.480742 |
5dn3 | 2.05 | 2,016 | 5DN | A | 402 | kd | = | 3.77 | uM | -5.423659 | MOAD | Kd=3.77uM | O14965 | Aurora kinase A | O=C([O-])c1cc(-c2cccc(Br)c2)nc2c(F)cccc12 | 345.147 | 3.1669 | 53.02 | 2 | 21 | 0 | 3 | 0.716961 |
5dn9 | 1.5 | 2,016 | NAD | A | 501 | kd | = | 92 | uM | -4.036212 | MOAD | Kd=92.0uM | A0A0A1EQY0,A0A0A1EQY0 | FDH,FDH | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
5dn9 | 1.5 | 2,016 | NAD | B | 501 | kd | = | 92 | uM | -4.036212 | MOAD | Kd=92.0uM | A0A0A1EQY0,A0A0A1EQY0 | FDH,FDH | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
5dnu | 1.2 | 2,016 | KKN | A | 301 | kd | = | 77.6 | uM | -4.110138 | MOAD | Kd=77.6uM | A0A0M3PN85 | ShKAI2iB | Cc1c2ccocc-2oc1=O | 150.133 | 1.64602 | 43.35 | 0 | 11 | 0 | 3 | 0.572988 |
5doh | 1.05 | 2,016 | 5DU | A | 304 | kd | = | 32 | nM | -7.49485 | MOAD | Kd=32.0nM | P00918,P00918 | Carbonic anhydrase 2,Carbonic anhydrase 2 | NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1N[C@H]1CCc2ccccc21 | 418.462 | 2.9351 | 92.42 | 6 | 27 | 3 | 5 | 0.49559 |
5doh | 1.05 | 2,016 | 5DU | B | 304 | kd | = | 32 | nM | -7.49485 | MOAD | Kd=32.0nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1N[C@H]1CCc2ccccc21 | 418.462 | 2.9351 | 92.42 | 6 | 27 | 3 | 5 | 0.49559 |
5dpv | 2.285 | 2,016 | SKE | A | 402 | kd | = | 250 | nM | -6.60206 | BindingDB | Kd=250nM,IC50=11nM | O14965 | Aurora kinase A | Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F | 394.363 | 1.218 | 145.99 | 4 | 27 | 3 | 8 | 0.602789 |
5dq8 | 2.305 | 2,015 | FLF | A | 501 | kd | = | 73 | uM | -4.136677 | MOAD | Kd=73.0uM | Q15562,Q15562 | Transcriptional enhancer factor TEF-4,Transcriptional enhancer factor TEF-4 | O=C([O-])c1ccccc1Nc1cccc(C(F)(F)F)c1 | 280.225 | 2.8125 | 52.16 | 3 | 20 | 1 | 3 | 0.940176 |
5dq8 | 2.305 | 2,015 | FLF | B | 502 | kd | = | 73 | uM | -4.136677 | MOAD | Kd=73.0uM | Q15562 | Transcriptional enhancer factor TEF-4 | O=C([O-])c1ccccc1Nc1cccc(C(F)(F)F)c1 | 280.225 | 2.8125 | 52.16 | 3 | 20 | 1 | 3 | 0.940176 |
5dq8 | 2.305 | 2,015 | FLF | B | 501 | kd | = | 73 | uM | -4.136677 | MOAD | Kd=73.0uM | Q15562,Q15562 | Transcriptional enhancer factor TEF-4,Transcriptional enhancer factor TEF-4 | O=C([O-])c1ccccc1Nc1cccc(C(F)(F)F)c1 | 280.225 | 2.8125 | 52.16 | 3 | 20 | 1 | 3 | 0.940176 |
5dqc | 2.4651 | 2,016 | 5E7 | A | 401 | ki | = | 45.6 | nM | -7.341035 | MOAD | Ki=45.6nM | P56817,P56817 | Beta-secretase 1,Beta-secretase 1 | CC(C)CNC(=O)[C@@H]([NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@H](C)O | 696.891 | 1.3604 | 181.75 | 17 | 49 | 6 | 7 | 0.123264 |
5dqc | 2.4651 | 2,016 | 5E7 | B | 401 | ki | = | 45.6 | nM | -7.341035 | MOAD | Ki=45.6nM | P56817,P56817 | Beta-secretase 1,Beta-secretase 1 | CC(C)CNC(=O)[C@@H]([NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@H](C)O | 696.891 | 1.3604 | 181.75 | 17 | 49 | 6 | 7 | 0.123264 |
5dqc | 2.4651 | 2,016 | 5E7 | C | 401 | ki | = | 45.6 | nM | -7.341035 | MOAD | Ki=45.6nM | P56817 | Beta-secretase 1 | CC(C)CNC(=O)[C@@H]([NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@H](C)O | 696.891 | 1.3604 | 181.75 | 17 | 49 | 6 | 7 | 0.123264 |
5dqf | 2.15 | 2,015 | LCR | A | 612 | kd | = | 253 | uM | -3.596879 | MOAD | Kd=253.0uM | P35747 | Serum albumin | O=C([O-])COCC[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 | 388.895 | 0.3964 | 57.04 | 8 | 27 | 1 | 4 | 0.664901 |
5dqf | 2.15 | 2,015 | CZE | A | 613 | kd | = | 253 | uM | -3.596879 | MOAD | Kd=253.0uM | P35747 | Serum albumin | O=C([O-])COCC[NH+]1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 | 388.895 | 0.3964 | 57.04 | 8 | 27 | 1 | 4 | 0.664901 |
5dr6 | 2.534 | 2,016 | SKE | A | 402 | kd | = | 250 | nM | -6.60206 | BindingDB | Kd=250nM,IC50=11nM | O14965 | Aurora kinase A | Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F | 394.363 | 1.218 | 145.99 | 4 | 27 | 3 | 8 | 0.602789 |
5dr9 | 2.47 | 2,016 | SKE | A | 401 | kd | = | 250 | nM | -6.60206 | BindingDB | Kd=250nM,IC50=11nM | O14965 | Aurora kinase A | Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F | 394.363 | 1.218 | 145.99 | 4 | 27 | 3 | 8 | 0.602789 |
5drb | 1.65 | 2,016 | 5FJ | A | 501 | kd | = | 3.71 | nM | -8.430626 | MOAD | Kd=3.71nM | Q9JIH7 | Serine/threonine-protein kinase WNK1 | CC(C)(C)NC(=O)c1cncn1C1CCN(c2ccc(-c3nnc(C(F)(F)F)o3)cn2)CC1 | 463.464 | 3.7167 | 101.97 | 4 | 33 | 1 | 8 | 0.629239 |
5drj | 2.07 | 2,016 | 5EU | A | 601 | ec50 | = | 101 | nM | -6.995679 | BindingDB | EC50=101nM | P03372 | Estrogen receptor | Cc1cc(-c2ccc(O)cc2Cl)sc1-c1ccc(O)cc1Cl | 351.254 | 6.10852 | 40.46 | 2 | 22 | 2 | 3 | 0.584843 |
5drj | 2.07 | 2,016 | 5EU | B | 601 | ec50 | = | 101 | nM | -6.995679 | BindingDB | EC50=101nM | P03372 | Estrogen receptor | Cc1cc(-c2ccc(O)cc2Cl)sc1-c1ccc(O)cc1Cl | 351.254 | 6.10852 | 40.46 | 2 | 22 | 2 | 3 | 0.584843 |
5drm | 2.241 | 2,016 | 5ET | A | 601 | ec50 | = | 2,180 | nM | -5.661544 | BindingDB | EC50=2180nM | P03372 | Estrogen receptor | Oc1ccc(-c2ccc(-c3ccc(O)cc3Cl)s2)c(Cl)c1 | 337.227 | 5.8001 | 40.46 | 2 | 21 | 2 | 3 | 0.620303 |
5drm | 2.241 | 2,016 | 5ET | B | 601 | ec50 | = | 2,180 | nM | -5.661544 | BindingDB | EC50=2180nM | P03372 | Estrogen receptor | Oc1ccc(-c2ccc(-c3ccc(O)cc3Cl)s2)c(Cl)c1 | 337.227 | 5.8001 | 40.46 | 2 | 21 | 2 | 3 | 0.620303 |
5drs | 1.1 | 2,016 | 5EF | A | 305 | kd | = | 1.1 | nM | -8.958607 | MOAD | Kd=1.1nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(N[C@H]2CCc3ccccc32)c1F | 450.46 | 1.6167 | 126.56 | 6 | 29 | 3 | 6 | 0.574333 |
5drt | 2.69 | 2,016 | 5EG | A | 401 | ic50 | = | 4,400 | nM | -5.356547 | BindingDB | IC50=4400nM | Q8TEK3,Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific,Histone-lysine N-methyltransferase, H3 lysine-79 specific | O=C(Cn1nnnc1COc1ccccc1Cl)NNC(=O)Nc1ccc(Cl)cc1 | 436.259 | 2.4118 | 123.06 | 6 | 29 | 3 | 7 | 0.510366 |
5drt | 2.69 | 2,016 | 5EG | B | 1002 | ic50 | = | 4,400 | nM | -5.356547 | BindingDB | IC50=4400nM | Q8TEK3,Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific,Histone-lysine N-methyltransferase, H3 lysine-79 specific | O=C(Cn1nnnc1COc1ccccc1Cl)NNC(=O)Nc1ccc(Cl)cc1 | 436.259 | 2.4118 | 123.06 | 6 | 29 | 3 | 7 | 0.510366 |
5dry | 2.41 | 2,016 | 5EK | A | 402 | ic50 | = | 20 | nM | -7.69897 | MOAD | ic50=20.0nM | Q8TEK3,Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific,Histone-lysine N-methyltransferase, H3 lysine-79 specific | O=C(Cn1nnnc1-c1ccccc1Cl)NNC(=O)Nc1ccc2ccn(-c3ccccc3Cl)c2c1 | 521.368 | 4.4437 | 118.76 | 5 | 36 | 3 | 7 | 0.295675 |
5dry | 2.41 | 2,016 | 5EK | B | 1002 | ic50 | = | 20 | nM | -7.69897 | MOAD | ic50=20.0nM | Q8TEK3,Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific,Histone-lysine N-methyltransferase, H3 lysine-79 specific | O=C(Cn1nnnc1-c1ccccc1Cl)NNC(=O)Nc1ccc2ccn(-c3ccccc3Cl)c2c1 | 521.368 | 4.4437 | 118.76 | 5 | 36 | 3 | 7 | 0.295675 |
5ds3 | 2.6 | 2,016 | 09L | A | 1102 | kd | = | 0.24 | nM | -9.619789 | BindingDB | IC50=6.0nM,EC50=3.6nM,Kd=0.240000nM | P09874 | Poly [ADP-ribose] polymerase 1 | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1 | 434.471 | 2.3474 | 86.37 | 4 | 32 | 1 | 4 | 0.683092 |
5dsx | 2.41 | 2,016 | 5EW | A | 1002 | ic50 | = | 10 | nM | -8 | MOAD | ic50=10.0nM | Q8TEK3,Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific,Histone-lysine N-methyltransferase, H3 lysine-79 specific | CNc1ccnc(Nc2ccc3cc(C)n(-c4cc(-c5c(C)ccn(C)c5=O)cnc4Cl)c3c2)n1 | 485.979 | 5.23674 | 89.66 | 5 | 35 | 2 | 8 | 0.330926 |
5dsx | 2.41 | 2,016 | 5EW | B | 1002 | ic50 | = | 10 | nM | -8 | MOAD | ic50=10.0nM | Q8TEK3,Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific,Histone-lysine N-methyltransferase, H3 lysine-79 specific | CNc1ccnc(Nc2ccc3cc(C)n(-c4cc(-c5c(C)ccn(C)c5=O)cnc4Cl)c3c2)n1 | 485.979 | 5.23674 | 89.66 | 5 | 35 | 2 | 8 | 0.330926 |
5dt0 | 2.15 | 2,016 | SKE | A | 401 | kd | = | 250 | nM | -6.60206 | BindingDB | Kd=250nM,IC50=11nM | O14965 | Aurora kinase A | Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F | 394.363 | 1.218 | 145.99 | 4 | 27 | 3 | 8 | 0.602789 |
5dt2 | 2.3 | 2,016 | 5EV | A | 401 | ic50 | = | 150 | nM | -6.823909 | MOAD | ic50=150.0nM | Q8TEK3,Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific,Histone-lysine N-methyltransferase, H3 lysine-79 specific | CNc1ccnc(Nc2ccc3cc(C)n(-c4ccccc4Oc4ccccc4)c3c2)n1 | 421.504 | 6.30652 | 64 | 6 | 32 | 2 | 6 | 0.336485 |
5dt2 | 2.3 | 2,016 | 5EV | B | 401 | ic50 | = | 150 | nM | -6.823909 | MOAD | ic50=150.0nM | Q8TEK3,Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific,Histone-lysine N-methyltransferase, H3 lysine-79 specific | CNc1ccnc(Nc2ccc3cc(C)n(-c4ccccc4Oc4ccccc4)c3c2)n1 | 421.504 | 6.30652 | 64 | 6 | 32 | 2 | 6 | 0.336485 |
5dtk | 1.60000241571 | 2,016 | 5F3 | A | 306 | kd | = | 50 | uM | -4.30103 | MOAD | Kd=50.0uM | Q6XEC0,Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase,Beta-lactamase | O=C([O-])c1cc(-c2ccncc2)cc(-c2ccncc2)c1 | 275.287 | 2.1741 | 65.91 | 3 | 21 | 0 | 4 | 0.734446 |
5dtk | 1.60000241571 | 2,016 | 5F3 | B | 301 | kd | = | 50 | uM | -4.30103 | MOAD | Kd=50.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cc(-c2ccncc2)cc(-c2ccncc2)c1 | 275.287 | 2.1741 | 65.91 | 3 | 21 | 0 | 4 | 0.734446 |
5dtk | 1.60000241571 | 2,016 | 5F3 | C | 307 | kd | = | 50 | uM | -4.30103 | MOAD | Kd=50.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | O=C([O-])c1cc(-c2ccncc2)cc(-c2ccncc2)c1 | 275.287 | 2.1741 | 65.91 | 3 | 21 | 0 | 4 | 0.734446 |
5dtk | 1.60000241571 | 2,016 | 5F3 | D | 301 | kd | = | 50 | uM | -4.30103 | MOAD | Kd=50.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cc(-c2ccncc2)cc(-c2ccncc2)c1 | 275.287 | 2.1741 | 65.91 | 3 | 21 | 0 | 4 | 0.734446 |
5dtm | 2.2 | 2,016 | 5F4 | A | 401 | kd | ~ | 50 | uM | -4.30103 | MOAD | Kd~50.0uM | Q8TEK3,Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific,Histone-lysine N-methyltransferase, H3 lysine-79 specific | CNC(=O)c1cc(C(=O)c2c(Cl)cccc2Cl)c[nH]1 | 297.141 | 2.9121 | 61.96 | 3 | 19 | 2 | 2 | 0.855649 |
5dtm | 2.2 | 2,016 | 5F4 | B | 401 | kd | ~ | 50 | uM | -4.30103 | MOAD | Kd~50.0uM | Q8TEK3,Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific,Histone-lysine N-methyltransferase, H3 lysine-79 specific | CNC(=O)c1cc(C(=O)c2c(Cl)cccc2Cl)c[nH]1 | 297.141 | 2.9121 | 61.96 | 3 | 19 | 2 | 2 | 0.855649 |
5dtq | 2.61 | 2,016 | 5F6 | A | 401 | ic50 | = | 139,000 | nM | -3.856985 | BindingDB | IC50=139000nM | Q8TEK3,Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific,Histone-lysine N-methyltransferase, H3 lysine-79 specific | O=C(c1ccc2ncccc2c1)c1c(Cl)cccc1Cl | 302.16 | 4.7726 | 29.96 | 2 | 20 | 0 | 2 | 0.638041 |
5dtq | 2.61 | 2,016 | 5F6 | B | 401 | ic50 | = | 139,000 | nM | -3.856985 | BindingDB | IC50=139000nM | Q8TEK3,Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific,Histone-lysine N-methyltransferase, H3 lysine-79 specific | O=C(c1ccc2ncccc2c1)c1c(Cl)cccc1Cl | 302.16 | 4.7726 | 29.96 | 2 | 20 | 0 | 2 | 0.638041 |
5dtr | 2.34 | 2,016 | 5F7 | A | 401 | ic50 | = | 39 | uM | -4.408935 | MOAD | ic50=39.0uM | Q8TEK3,Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific,Histone-lysine N-methyltransferase, H3 lysine-79 specific | COc1ccnc2ccc(N(C)c3c(Cl)cccc3Cl)cc12 | 333.218 | 5.3181 | 25.36 | 3 | 22 | 0 | 3 | 0.64869 |
5dtr | 2.34 | 2,016 | 5F7 | B | 401 | ic50 | = | 39 | uM | -4.408935 | MOAD | ic50=39.0uM | Q8TEK3,Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific,Histone-lysine N-methyltransferase, H3 lysine-79 specific | COc1ccnc2ccc(N(C)c3c(Cl)cccc3Cl)cc12 | 333.218 | 5.3181 | 25.36 | 3 | 22 | 0 | 3 | 0.64869 |
5dts | 1.94015871727 | 2,016 | 5F8 | A | 301 | kd | = | 280 | uM | -3.552842 | MOAD | Kd=280.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2cccnc2)c1 | 198.201 | 1.1121 | 53.02 | 2 | 15 | 0 | 3 | 0.725933 |
5dts | 1.94015871727 | 2,016 | 5F8 | B | 301 | kd | = | 280 | uM | -3.552842 | MOAD | Kd=280.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2cccnc2)c1 | 198.201 | 1.1121 | 53.02 | 2 | 15 | 0 | 3 | 0.725933 |
5dts | 1.94015871727 | 2,016 | 5F8 | C | 301 | kd | = | 280 | uM | -3.552842 | MOAD | Kd=280.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2cccnc2)c1 | 198.201 | 1.1121 | 53.02 | 2 | 15 | 0 | 3 | 0.725933 |
5dts | 1.94015871727 | 2,016 | 5F8 | D | 301 | kd | = | 280 | uM | -3.552842 | MOAD | Kd=280.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2cccnc2)c1 | 198.201 | 1.1121 | 53.02 | 2 | 15 | 0 | 3 | 0.725933 |
5dtt | 2.10000527 | 2,016 | 5F5 | C | 301 | kd | = | 310 | uM | -3.508638 | MOAD | Kd=310.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2nccs2)c1 | 204.23 | 1.1736 | 53.02 | 2 | 14 | 0 | 4 | 0.737519 |
5dtt | 2.10000527 | 2,016 | 5F5 | D | 301 | kd | = | 310 | uM | -3.508638 | MOAD | Kd=310.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2nccs2)c1 | 204.23 | 1.1736 | 53.02 | 2 | 14 | 0 | 4 | 0.737519 |
5dtw | 2.439 | 2,016 | 5F9 | A | 301 | kd | = | 3.5 | uM | -5.455932 | MOAD | Kd=3.5uM | P9WNP1,P9WNP1,P9WNP1,P9WNP1 | enoyl-CoA hydratase echA6,enoyl-CoA hydratase echA6,enoyl-CoA hydratase echA6,enoyl-CoA hydratase echA6 | CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(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-] | 1,058.032 | 3.1784 | 374.95 | 37 | 69 | 5 | 23 | 0.047894 |
5dtw | 2.439 | 2,016 | 5F9 | D | 301 | kd | = | 3.5 | uM | -5.455932 | MOAD | Kd=3.5uM | P9WNP1,P9WNP1,P9WNP1 | enoyl-CoA hydratase echA6,enoyl-CoA hydratase echA6,enoyl-CoA hydratase echA6 | CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(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-] | 1,058.032 | 3.1784 | 374.95 | 37 | 69 | 5 | 23 | 0.047894 |
5du4 | 1.702 | 2,016 | 5FF | A | 301 | kd | = | 5.6 | uM | -5.251812 | MOAD | Kd=5.6uM | P9WNP1 | Probable enoyl-CoA hydratase echA6 | CCc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc(OC)cc4)c3N2)cc1 | 458.484 | 5.0444 | 68.18 | 6 | 33 | 2 | 5 | 0.542914 |
5du8 | 2.23 | 2,016 | 5FK | A | 301 | kd | = | 1.9 | uM | -5.721246 | MOAD | Kd=1.9uM | P9WNP1,P9WNP1,P9WNP1 | Probable enoyl-CoA hydratase echA6,Probable enoyl-CoA hydratase echA6,Probable enoyl-CoA hydratase echA6 | CCc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc(F)cn4)c3N2)cc1 | 447.436 | 4.5699 | 71.84 | 5 | 32 | 2 | 5 | 0.562425 |
5du8 | 2.23 | 2,016 | 5FK | B | 301 | kd | = | 1.9 | uM | -5.721246 | MOAD | Kd=1.9uM | P9WNP1,P9WNP1,P9WNP1 | Probable enoyl-CoA hydratase echA6,Probable enoyl-CoA hydratase echA6,Probable enoyl-CoA hydratase echA6 | CCc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc(F)cn4)c3N2)cc1 | 447.436 | 4.5699 | 71.84 | 5 | 32 | 2 | 5 | 0.562425 |
5du8 | 2.23 | 2,016 | 5FK | C | 301 | kd | = | 1.9 | uM | -5.721246 | MOAD | Kd=1.9uM | P9WNP1,P9WNP1,P9WNP1 | Probable enoyl-CoA hydratase echA6,Probable enoyl-CoA hydratase echA6,Probable enoyl-CoA hydratase echA6 | CCc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc(F)cn4)c3N2)cc1 | 447.436 | 4.5699 | 71.84 | 5 | 32 | 2 | 5 | 0.562425 |
5due | 2.09 | 2,016 | 5FY | A | 900 | ec50 | = | 9.2 | nM | -8.036212 | BindingDB | EC50=9.2nM | P03372 | Estrogen receptor | Cc1cc(O)ccc1C1=C(c2ccc(O)cc2C)[C@H]2[C@@H](S(=O)(=O)Oc3ccc(O)cc3)C[C@@H]1[S@@]2=O | 512.605 | 4.01164 | 121.13 | 5 | 35 | 3 | 7 | 0.441774 |
5due | 2.09 | 2,016 | 5FY | B | 901 | ec50 | = | 9.2 | nM | -8.036212 | BindingDB | EC50=9.2nM | P03372 | Estrogen receptor | Cc1cc(O)ccc1C1=C(c2ccc(O)cc2C)[C@H]2[C@@H](S(=O)(=O)Oc3ccc(O)cc3)C[C@@H]1[S@@]2=O | 512.605 | 4.01164 | 121.13 | 5 | 35 | 3 | 7 | 0.441774 |
5duf | 1.5 | 2,016 | G7A | A | 301 | ic50 | = | 1.8 | uM | -5.744727 | MOAD | ic50=1.8uM | P9WNP1 | Probable enoyl-CoA hydratase echA6 | CCc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)[O-])c3N2)cc1 | 338.309 | 2.4693 | 69.98 | 3 | 24 | 1 | 5 | 0.933327 |
5dug | 2.252 | 2,016 | 5FV | A | 900 | ec50 | = | 0.14 | nM | -9.853872 | BindingDB | EC50=0.14nM | P03372 | Estrogen receptor | Cc1cc(O)ccc1C1=C(c2ccc(O)cc2C)[C@H]2[C@@H](S(=O)(=O)Oc3ccccc3)C[C@@H]1[S@@]2=O | 496.606 | 4.30604 | 100.9 | 5 | 34 | 2 | 6 | 0.510863 |
5dug | 2.252 | 2,016 | 5FV | B | 901 | ec50 | = | 0.14 | nM | -9.853872 | BindingDB | EC50=0.14nM | P03372 | Estrogen receptor | Cc1cc(O)ccc1C1=C(c2ccc(O)cc2C)[C@H]2[C@@H](S(=O)(=O)Oc3ccccc3)C[C@@H]1[S@@]2=O | 496.606 | 4.30604 | 100.9 | 5 | 34 | 2 | 6 | 0.510863 |
5duh | 2.24 | 2,016 | 5FT | A | 900 | ec50 | = | 12 | nM | -7.920819 | BindingDB | EC50=12nM | P03372 | Estrogen receptor | Cc1cc(C2=C(c3ccc(O)c(C)c3)[C@H]3[C@@H](S(=O)(=O)Oc4ccccc4)C[C@@H]2[S@@]3=O)ccc1O | 496.606 | 4.30604 | 100.9 | 5 | 34 | 2 | 6 | 0.510863 |
5duh | 2.24 | 2,016 | 5FT | B | 901 | ec50 | = | 12 | nM | -7.920819 | BindingDB | EC50=12nM | P03372,P03372 | Estrogen receptor,Estrogen receptor | Cc1cc(C2=C(c3ccc(O)c(C)c3)[C@H]3[C@@H](S(=O)(=O)Oc4ccccc4)C[C@@H]2[S@@]3=O)ccc1O | 496.606 | 4.30604 | 100.9 | 5 | 34 | 2 | 6 | 0.510863 |
5dus | 1.432 | 2,016 | APR | A | 201 | kd | = | 2.95 | uM | -5.530178 | MOAD | Kd=2.95uM | K9N638 | ORF1a | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | 557.302 | -4.5467 | 297.18 | 9 | 36 | 6 | 19 | 0.158115 |
5dv2 | 2.07 | 2,016 | C5P | A | 601 | ic50 | = | 1,250 | uM | -2.90309 | MOAD | ic50=1250.0uM | Q96LI5 | CCR4-NOT transcription complex subunit 6-like | Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1 | 321.182 | -3.71 | 183.02 | 4 | 21 | 3 | 11 | 0.466027 |
5dv4 | 1.8 | 2,016 | NMY | A | 601 | ic50 | = | 3,370 | uM | -2.47237 | MOAD | ic50=3370.0uM | Q96LI5 | CCR4-NOT transcription complex subunit 6-like | [NH3+]C[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@@H]3O[C@@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])O[C@@H]2CO)[C@H]([NH3+])[C@@H](O)[C@@H]1O | 620.698 | -13.1961 | 362.83 | 9 | 42 | 13 | 13 | 0.113925 |
5dva | 2.50003891197 | 2,016 | 5FL | A | 301 | kd | = | 280 | uM | -3.552842 | MOAD | Kd=280.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | O=C([O-])c1cccc(-c2ccncc2)c1 | 198.201 | 1.1121 | 53.02 | 2 | 15 | 0 | 3 | 0.725933 |
5dva | 2.50003891197 | 2,016 | 5FL | B | 301 | kd | = | 280 | uM | -3.552842 | MOAD | Kd=280.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | O=C([O-])c1cccc(-c2ccncc2)c1 | 198.201 | 1.1121 | 53.02 | 2 | 15 | 0 | 3 | 0.725933 |
5dva | 2.50003891197 | 2,016 | 5FL | C | 301 | kd | = | 280 | uM | -3.552842 | MOAD | Kd=280.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2ccncc2)c1 | 198.201 | 1.1121 | 53.02 | 2 | 15 | 0 | 3 | 0.725933 |
5dva | 2.50003891197 | 2,016 | 5FL | D | 301 | kd | = | 280 | uM | -3.552842 | MOAD | Kd=280.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2ccncc2)c1 | 198.201 | 1.1121 | 53.02 | 2 | 15 | 0 | 3 | 0.725933 |
5dvi | 1.25 | 2,016 | BGC | A | 501 | kd | = | 0.39 | uM | -6.408935 | MOAD | Kd=0.39uM | H7BRJ8 | Binding protein component of ABC sugar transporter | 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 |
5dvi | 1.25 | 2,016 | BGC | B | 501 | kd | = | 0.39 | uM | -6.408935 | MOAD | Kd=0.39uM | H7BRJ8 | Binding protein component of ABC sugar transporter | 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 |
5dvs | 2.28 | 2,016 | 5G7 | A | 900 | ec50 | = | 7 | nM | -8.154902 | BindingDB | EC50=7.0nM | P03372 | Estrogen receptor | Cc1ccccc1N=C(c1ccc(O)cc1)c1ccc(O)cc1 | 303.361 | 4.57532 | 52.82 | 3 | 23 | 2 | 3 | 0.696046 |
5dvs | 2.28 | 2,016 | 5G7 | B | 901 | ec50 | = | 7 | nM | -8.154902 | BindingDB | EC50=7.0nM | P03372 | Estrogen receptor | Cc1ccccc1N=C(c1ccc(O)cc1)c1ccc(O)cc1 | 303.361 | 4.57532 | 52.82 | 3 | 23 | 2 | 3 | 0.696046 |
5dvv | 2.505 | 2,016 | 5G6 | A | 900 | ec50 | = | 3 | nM | -8.522879 | BindingDB | EC50=3.0nM | P03372 | Estrogen receptor | Oc1ccc(C(=Nc2ccccc2)c2ccc(O)cc2)cc1 | 289.334 | 4.2669 | 52.82 | 3 | 22 | 2 | 3 | 0.707505 |
5dvv | 2.505 | 2,016 | 5G6 | B | 901 | ec50 | = | 3 | nM | -8.522879 | BindingDB | EC50=3.0nM | P03372 | Estrogen receptor | Oc1ccc(C(=Nc2ccccc2)c2ccc(O)cc2)cc1 | 289.334 | 4.2669 | 52.82 | 3 | 22 | 2 | 3 | 0.707505 |
5dw1 | 1.55 | 2,016 | 5GD | A | 500 | ic50 | = | 0.08 | uM | -7.09691 | MOAD | ic50=0.08uM | P25440,P25440 | Bromodomain-containing protein 2,Bromodomain-containing protein 2 | COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCC[NH+]4CCCC4)c(C)c3)nc2c1 | 424.521 | 2.28164 | 77.88 | 7 | 31 | 2 | 5 | 0.608561 |
5dw1 | 1.55 | 2,016 | 5GD | B | 500 | ic50 | = | 0.08 | uM | -7.09691 | MOAD | ic50=0.08uM | P25440,P25440 | Bromodomain-containing protein 2,Bromodomain-containing protein 2 | COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCC[NH+]4CCCC4)c(C)c3)nc2c1 | 424.521 | 2.28164 | 77.88 | 7 | 31 | 2 | 5 | 0.608561 |
5dw1 | 1.55 | 2,016 | 5GD | C | 501 | ic50 | = | 0.08 | uM | -7.09691 | MOAD | ic50=0.08uM | P25440,P25440 | Bromodomain-containing protein 2,Bromodomain-containing protein 2 | COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCC[NH+]4CCCC4)c(C)c3)nc2c1 | 424.521 | 2.28164 | 77.88 | 7 | 31 | 2 | 5 | 0.608561 |
5dw1 | 1.55 | 2,016 | 5GD | D | 501 | ic50 | = | 0.08 | uM | -7.09691 | MOAD | ic50=0.08uM | P25440,P25440 | Bromodomain-containing protein 2,Bromodomain-containing protein 2 | COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCC[NH+]4CCCC4)c(C)c3)nc2c1 | 424.521 | 2.28164 | 77.88 | 7 | 31 | 2 | 5 | 0.608561 |
5dw2 | 1.12 | 2,016 | 5GD | A | 201 | kd | = | 1.44 | uM | -5.841638 | MOAD | Kd=1.44uM | O60885 | Bromodomain-containing protein 4 | COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCC[NH+]4CCCC4)c(C)c3)nc2c1 | 424.521 | 2.28164 | 77.88 | 7 | 31 | 2 | 5 | 0.608561 |
5dwe | 1.92 | 2,016 | 5G5 | A | 900 | ec50 | = | 1 | nM | -9 | BindingDB | EC50=1.000000nM | P03372 | Estrogen receptor | Oc1ccc(C(=Nc2ccccc2Cl)c2ccc(O)cc2)cc1 | 323.779 | 4.9203 | 52.82 | 3 | 23 | 2 | 3 | 0.672046 |
5dwe | 1.92 | 2,016 | 5G5 | B | 901 | ec50 | = | 1 | nM | -9 | BindingDB | EC50=1.000000nM | P03372,P03372 | Estrogen receptor,Estrogen receptor | Oc1ccc(C(=Nc2ccccc2Cl)c2ccc(O)cc2)cc1 | 323.779 | 4.9203 | 52.82 | 3 | 23 | 2 | 3 | 0.672046 |
5dwi | 2.43 | 2,016 | 5G3 | A | 900 | ec50 | = | 0.1 | nM | -10 | BindingDB | EC50=0.100000nM | P03372 | Estrogen receptor | Oc1ccc(C(=Nc2ccccc2Cl)c2ccc(O)cc2O)cc1 | 339.778 | 4.6259 | 73.05 | 3 | 24 | 3 | 4 | 0.609192 |
5dwi | 2.43 | 2,016 | 5G3 | B | 901 | ec50 | = | 0.1 | nM | -10 | BindingDB | EC50=0.100000nM | P03372 | Estrogen receptor | Oc1ccc(C(=Nc2ccccc2Cl)c2ccc(O)cc2O)cc1 | 339.778 | 4.6259 | 73.05 | 3 | 24 | 3 | 4 | 0.609192 |
5dwj | 2.001 | 2,016 | 5J2 | A | 901 | ec50 | = | 10 | nM | -8 | BindingDB | EC50=10.0nM | P03372 | Estrogen receptor | Oc1ccc(/C(=N\c2ccc(F)cc2)c2ccc(O)cc2O)cc1 | 323.323 | 4.1116 | 73.05 | 3 | 24 | 3 | 4 | 0.635074 |
5dwj | 2.001 | 2,016 | 5J2 | B | 900 | ec50 | = | 10 | nM | -8 | BindingDB | EC50=10.0nM | P03372 | Estrogen receptor | Oc1ccc(/C(=N\c2ccc(F)cc2)c2ccc(O)cc2O)cc1 | 323.323 | 4.1116 | 73.05 | 3 | 24 | 3 | 4 | 0.635074 |
5dwl | 2.2 | 2,016 | 3JX | A | 501 | ic50 | = | 80 | nM | -7.09691 | BindingDB | IC50=80nM,EC50=4288nM | P37231 | Peroxisome proliferator-activated receptor gamma | Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)[O-])cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12 | 546.603 | 5.73614 | 117.3 | 8 | 41 | 1 | 6 | 0.196852 |
5dwr | 2.0 | 2,015 | 5H7 | A | 401 | ki | < | 0.001 | uM | -9 | MOAD | Ki<0.001uM | P11309 | Serine/threonine-protein kinase pim-1 | C[C@@H]1C[C@H]([NH3+])C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1 | 441.477 | 4.3273 | 82.52 | 4 | 32 | 2 | 3 | 0.63241 |
5dx4 | 2.3 | 2,016 | E0C | A | 201 | kd | = | 0.137 | uM | -6.863279 | MOAD | Kd=0.137uM | O60885 | Bromodomain-containing protein 4 | CCN1C(=O)c2cccc3c(NS(=O)(=O)c4cc(Br)ccc4OC)ccc1c23 | 461.337 | 4.3918 | 75.71 | 5 | 28 | 1 | 4 | 0.611742 |
5dxe | 1.5 | 2,016 | EST | A | 1000 | kd | = | 0.2 | nM | -9.69897 | BindingDB | IC50=1.3nM,Kd=0.2nM,EC50=0.75nM,Ki=0.21nM | P03372 | Estrogen receptor | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 272.388 | 3.6092 | 40.46 | 0 | 20 | 2 | 2 | 0.75717 |
5dxe | 1.5 | 2,016 | EST | B | 1000 | kd | = | 0.2 | nM | -9.69897 | BindingDB | IC50=1.3nM,Kd=0.2nM,EC50=0.75nM,Ki=0.21nM | P03372 | Estrogen receptor | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 272.388 | 3.6092 | 40.46 | 0 | 20 | 2 | 2 | 0.75717 |
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