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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2wpe | 2.1 | 2,010 | WPE | B | 1000 | ic50 | = | 0.86 | uM | -6.065502 | MOAD | ic50=0.86uM | Q389T8,Q389T8 | TRYPANOTHIONE REDUCTASE,TRYPANOTHIONE REDUCTASE | CC1=[NH+]c2ccc(Cl)cc2[C@H](c2ccccc2)N1CCNC(=O)c1ccco1 | 394.882 | 2.8985 | 59.45 | 5 | 28 | 2 | 3 | 0.699174 |
2wpe | 2.1 | 2,010 | WPE | C | 1000 | ic50 | = | 0.86 | uM | -6.065502 | MOAD | ic50=0.86uM | Q389T8,Q389T8 | TRYPANOTHIONE REDUCTASE,TRYPANOTHIONE REDUCTASE | CC1=[NH+]c2ccc(Cl)cc2[C@H](c2ccccc2)N1CCNC(=O)c1ccco1 | 394.882 | 2.8985 | 59.45 | 5 | 28 | 2 | 3 | 0.699174 |
2wpe | 2.1 | 2,010 | WPE | D | 1000 | ic50 | = | 0.86 | uM | -6.065502 | MOAD | ic50=0.86uM | Q389T8,Q389T8 | TRYPANOTHIONE REDUCTASE,TRYPANOTHIONE REDUCTASE | CC1=[NH+]c2ccc(Cl)cc2[C@H](c2ccccc2)N1CCNC(=O)c1ccco1 | 394.882 | 2.8985 | 59.45 | 5 | 28 | 2 | 3 | 0.699174 |
2wpf | 1.9 | 2,010 | WPF | D | 1000 | ic50 | = | 0.23 | uM | -6.638272 | MOAD | ic50=0.23uM | Q389T8,Q389T8 | TRYPANOTHIONE REDUCTASE,TRYPANOTHIONE REDUCTASE | CC1=[NH+]c2ccc(Cl)cc2[C@H](c2ccc(C)cc2)N1CCC[NH+](C)C | 357.929 | 1.71852 | 21.65 | 5 | 25 | 2 | 1 | 0.835192 |
2wpf | 1.9 | 2,010 | WPF | A | 1000 | ic50 | = | 0.23 | uM | -6.638272 | MOAD | ic50=0.23uM | Q389T8,Q389T8 | TRYPANOTHIONE REDUCTASE,TRYPANOTHIONE REDUCTASE | CC1=[NH+]c2ccc(Cl)cc2[C@H](c2ccc(C)cc2)N1CCC[NH+](C)C | 357.929 | 1.71852 | 21.65 | 5 | 25 | 2 | 1 | 0.835192 |
2wpf | 1.9 | 2,010 | WPF | C | 1000 | ic50 | = | 0.23 | uM | -6.638272 | MOAD | ic50=0.23uM | Q389T8,Q389T8 | TRYPANOTHIONE REDUCTASE,TRYPANOTHIONE REDUCTASE | CC1=[NH+]c2ccc(Cl)cc2[C@H](c2ccc(C)cc2)N1CCC[NH+](C)C | 357.929 | 1.71852 | 21.65 | 5 | 25 | 2 | 1 | 0.835192 |
2wpf | 1.9 | 2,010 | WPF | B | 1000 | ic50 | = | 0.23 | uM | -6.638272 | MOAD | ic50=0.23uM | Q389T8,Q389T8 | TRYPANOTHIONE REDUCTASE,TRYPANOTHIONE REDUCTASE | CC1=[NH+]c2ccc(Cl)cc2[C@H](c2ccc(C)cc2)N1CCC[NH+](C)C | 357.929 | 1.71852 | 21.65 | 5 | 25 | 2 | 1 | 0.835192 |
2wq5 | 1.65 | 2,010 | MIY | A | 1120 | kd | = | 180 | uM | -3.744727 | MOAD | Kd=180.0uM | P15445 | PHOSPHOLIPASE A2, ACIDIC | CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O | 456.475 | -3.6259 | 171.49 | 3 | 33 | 4 | 8 | 0.337567 |
2wqb | 2.95 | 2,009 | QQ1 | A | 2121 | ic50 | = | 540 | nM | -6.267606 | BindingDB | IC50=540nM | Q02763 | ANGIOPOIETIN-1 RECEPTOR | Nc1ncnc2sc(-c3c(-c4ccccc4)ncn3CC3CCCCC3)nc12 | 390.516 | 4.7793 | 82.51 | 4 | 28 | 1 | 7 | 0.542135 |
2wqp | 1.75 | 2,009 | WQP | A | 1350 | ki | = | 3.1 | uM | -5.508638 | MOAD | Ki=3.1uM | Q7DDU0 | POLYSIALIC ACID CAPSULE BIOSYNTHESIS PROTEIN SIAC | CC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)C[C@@H](OP(=O)([O-])[O-])C(=O)[O-] | 388.242 | -6.7191 | 242.8 | 11 | 25 | 6 | 12 | 0.18085 |
2wr8 | 1.77 | 2,009 | SAH | A | 1257 | ki | = | 3.6 | uM | -5.443697 | MOAD | Ki=3.6uM | O58212 | PUTATIVE UNCHARACTERIZED PROTEIN PH0463 | 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 |
2wr9 | 1.75 | 2,009 | MAN-MAN | F | 1-2 | kd | = | 2.6 | uM | -5.585027 | MOAD | Kd=2.6uM | B4EH87,B4EH87 | LECTIN,LECTIN | OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
2wr9 | 1.75 | 2,009 | MAN-MAN | E | 1-2 | kd | = | 2.6 | uM | -5.585027 | MOAD | Kd=2.6uM | B4EH87,B4EH87 | LECTIN,LECTIN | OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
2wsa | 1.6 | 2,010 | 646 | A | 1423 | kd | = | 1 | nM | -9 | MOAD | Kd=1.0nM | Q4Q5S8 | GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE | Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CC[NH2+]CC3)c2)cc1Cl | 496.444 | 2.58994 | 96.73 | 5 | 32 | 2 | 6 | 0.566327 |
2wsv | 2.0 | 2,010 | GLC-GAL | B | 1-2 | kd | ~ | 100 | mM | -1 | MOAD | Kd~100.0mM | Q83467 | PUTATIVE FIBER PROTEIN | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
2wsv | 2.0 | 2,010 | GLC-GAL | C | 1-2 | kd | ~ | 100 | mM | -1 | MOAD | Kd~100.0mM | Q83467 | PUTATIVE FIBER PROTEIN | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
2wtc | 3.0 | 2,009 | VGM | A | 1513 | ic50 | = | 310 | nM | -6.508638 | BindingDB | IC50=310nM | O96017 | SERINE/THREONINE-PROTEIN KINASE CHK2 | COc1cc(-c2cnc(N)c(-c3ccc(C(N)=O)cc3)c2)ccc1O | 335.363 | 2.8109 | 111.46 | 4 | 25 | 3 | 5 | 0.678608 |
2wtd | 2.75 | 2,009 | ZZK | A | 1513 | ec50 | = | 10,000 | nM | -5 | BindingDB | EC50=10000nM | O96017 | SERINE/THREONINE-PROTEIN KINASE CHK2 | NC(=O)c1ccc(-c2cc(-c3cccc4c3OCO4)cnc2N)cc1 | 333.347 | 2.8254 | 100.46 | 3 | 25 | 2 | 5 | 0.767397 |
2wti | 2.5 | 2,009 | WTI | A | 1513 | ic50 | = | 0.092 | uM | -7.036212 | MOAD | ic50=0.092uM | O96017 | CHECKPOINT KINASE 2 | NC(=O)c1ccc(-c2cc(-c3scc4c3OCCO4)cnc2N)cc1 | 353.403 | 2.9294 | 100.46 | 3 | 25 | 2 | 6 | 0.753868 |
2wtj | 2.1 | 2,009 | WTJ | A | 1513 | ic50 | = | 0.7 | uM | -6.154902 | MOAD | ic50=0.7uM | O96017 | CHECKPOINT KINASE 2 | C[NH+](C)CCNC(=O)c1cc(-c2scc3c2OCCO3)cnc1N | 349.436 | 0.0378 | 90.91 | 5 | 24 | 3 | 6 | 0.70892 |
2wtv | 2.4 | 2,010 | ZZL | A | 1390 | ki | = | 1.8 | nM | -8.744727 | MOAD | Ki=1.8nM | O14965 | SERINE/THREONINE-PROTEIN KINASE 6 AURORA/IPL1-RELATED KINASE 1, BREAST TUMOR-AMPLIFIED KINASE, AURORA-A, AURORA-RELATED KINASE 1, HARK1 | O=C([O-])c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=[NH+]C3)cc1 | 476.87 | 2.6139 | 91.91 | 4 | 34 | 2 | 5 | 0.472249 |
2wtv | 2.4 | 2,010 | ZZL | B | 1390 | ki | = | 1.8 | nM | -8.744727 | MOAD | Ki=1.8nM | O14965 | SERINE/THREONINE-PROTEIN KINASE 6 AURORA/IPL1-RELATED KINASE 1, BREAST TUMOR-AMPLIFIED KINASE, AURORA-A, AURORA-RELATED KINASE 1, HARK1 | O=C([O-])c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=[NH+]C3)cc1 | 476.87 | 2.6139 | 91.91 | 4 | 34 | 2 | 5 | 0.472249 |
2wtv | 2.4 | 2,010 | ZZL | C | 1392 | ki | = | 1.8 | nM | -8.744727 | MOAD | Ki=1.8nM | O14965 | SERINE/THREONINE-PROTEIN KINASE 6 AURORA/IPL1-RELATED KINASE 1, BREAST TUMOR-AMPLIFIED KINASE, AURORA-A, AURORA-RELATED KINASE 1, HARK1 | O=C([O-])c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=[NH+]C3)cc1 | 476.87 | 2.6139 | 91.91 | 4 | 34 | 2 | 5 | 0.472249 |
2wtv | 2.4 | 2,010 | ZZL | D | 1390 | ki | = | 1.8 | nM | -8.744727 | MOAD | Ki=1.8nM | O14965 | SERINE/THREONINE-PROTEIN KINASE 6 AURORA/IPL1-RELATED KINASE 1, BREAST TUMOR-AMPLIFIED KINASE, AURORA-A, AURORA-RELATED KINASE 1, HARK1 | O=C([O-])c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=[NH+]C3)cc1 | 476.87 | 2.6139 | 91.91 | 4 | 34 | 2 | 5 | 0.472249 |
2wtw | 3.302 | 2,010 | ZZL | A | 1390 | kd | = | 6.5 | nM | -8.187087 | BindingDB | IC50=34nM,Kd=6.5nM | O14965 | SERINE/THREONINE-PROTEIN KINASE 6 AURORA/IPL1-RELATED KINASE 1, BREAST TUMOR-AMPLIFIED KINASE, AURORA-A, AURORA-RELATED KINASE 1, HARK1 | O=C([O-])c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=[NH+]C3)cc1 | 476.87 | 2.6139 | 91.91 | 4 | 34 | 2 | 5 | 0.472249 |
2wtx | 2.2 | 2,010 | VDO | D | 1459 | ki | = | 1.3 | mM | -2.886057 | MOAD | Ki=1.3mM | P31677 | ALPHA, ALPHA-TREHALOSE-PHOSPHATE SYNTHASE [UDP-FORMING] | O=P([O-])([O-])OC[C@H]1C[C@H]([NH2+][C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | 414.324 | -6.7501 | 230.64 | 6 | 27 | 8 | 11 | 0.150264 |
2wtx | 2.2 | 2,010 | VDO | C | 1458 | ki | = | 1.3 | mM | -2.886057 | MOAD | Ki=1.3mM | P31677 | ALPHA, ALPHA-TREHALOSE-PHOSPHATE SYNTHASE [UDP-FORMING] | O=P([O-])([O-])OC[C@H]1C[C@H]([NH2+][C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | 414.324 | -6.7501 | 230.64 | 6 | 27 | 8 | 11 | 0.150264 |
2wtx | 2.2 | 2,010 | VDO | B | 1462 | ki | = | 1.3 | mM | -2.886057 | MOAD | Ki=1.3mM | P31677 | ALPHA, ALPHA-TREHALOSE-PHOSPHATE SYNTHASE [UDP-FORMING] | O=P([O-])([O-])OC[C@H]1C[C@H]([NH2+][C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | 414.324 | -6.7501 | 230.64 | 6 | 27 | 8 | 11 | 0.150264 |
2wtx | 2.2 | 2,010 | VDO | A | 1461 | ki | = | 1.3 | mM | -2.886057 | MOAD | Ki=1.3mM | P31677 | ALPHA, ALPHA-TREHALOSE-PHOSPHATE SYNTHASE [UDP-FORMING] | O=P([O-])([O-])OC[C@H]1C[C@H]([NH2+][C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | 414.324 | -6.7501 | 230.64 | 6 | 27 | 8 | 11 | 0.150264 |
2wu6 | 1.92 | 2,009 | DKI | A | 1484 | ic50 | = | 29.2 | nM | -7.534617 | MOAD | ic50=29.2nM | P49761 | DUAL SPECIFICITY PROTEIN KINASE CLK3 | Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F | 425.446 | 1.7746 | 140.95 | 4 | 28 | 4 | 8 | 0.463679 |
2wu7 | 2.25 | 2,009 | V25 | A | 1483 | ic50 | = | 530 | nM | -6.275724 | MOAD | ic50=530.0nM | P49761 | DUAL SPECIFICITY PROTEIN KINASE CLK3 | CCOC(=O)c1c(C(C#N)=CN)c2ccc(Cl)c(Cl)c2n1C | 338.194 | 3.48498 | 81.04 | 3 | 22 | 1 | 5 | 0.686117 |
2wuf | 1.9 | 2,009 | KEM | B | 1289 | kd | = | 51 | uM | -4.29243 | MOAD | Kd=51.0uM | P9WNH5,P9WNH5 | 2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOATE HYDROLASE BPHD,2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOATE HYDROLASE BPHD | C[C@H](/C=C/C(=O)C(=O)[O-])C(=O)CC[C@H]1C(=O)CC[C@@]2(C)[C@@H]1CC[C@@H]2O | 349.403 | 0.6033 | 111.57 | 7 | 25 | 1 | 6 | 0.532116 |
2wuu | 1.42 | 2,009 | NHW | A | 1422 | ic50 | = | 68.7 | nM | -7.163043 | MOAD | ic50=68.7nM | D0AB09 | N-MYRISTOYLTRANSFERASE | CCCCCCCCCCCCCC(=O)CSCCNC(=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-] | 987.897 | 0.8803 | 374.95 | 33 | 64 | 5 | 23 | 0.048928 |
2wv8 | 1.9 | 2,010 | VGN | A | 400 | ic50 | = | 0.21 | uM | -6.677781 | MOAD | ic50=0.21uM | Q02127 | DIHYDROOROTATE DEHYDROGENASE, MITOCHONDRIAL | CC(=O)Nc1ccc(-c2ccc(-c3ccccc3)cc2)cc1C(=O)[O-] | 330.363 | 3.3425 | 69.23 | 4 | 25 | 1 | 3 | 0.797443 |
2wvt | 1.8 | 2,010 | FHN | A | 1473 | kd | = | 755 | nM | -6.122053 | MOAD | Kd=755.0nM | Q8A3I4 | ALPHA-L-FUCOSIDASE | OC[C@@H]1[NH2+][C@@H](CO)[C@@H](O)C(O)[C@@H]1O | 194.207 | -4.6321 | 117.76 | 2 | 13 | 6 | 5 | 0.264218 |
2wvt | 1.8 | 2,010 | FHN | B | 1474 | kd | = | 755 | nM | -6.122053 | MOAD | Kd=755.0nM | Q8A3I4 | ALPHA-L-FUCOSIDASE | OC[C@@H]1[NH2+][C@@H](CO)[C@@H](O)C(O)[C@@H]1O | 194.207 | -4.6321 | 117.76 | 2 | 13 | 6 | 5 | 0.264218 |
2wvz | 2.4 | 2,009 | KIF | A | 801 | ki | = | 96 | uM | -4.017729 | MOAD | Ki=96.0uM | Q8A0N1 | PUTATIVE ALPHA-1,2-MANNOSIDASE | O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O | 232.192 | -4.2719 | 130.33 | 1 | 16 | 5 | 6 | 0.290859 |
2wvz | 2.4 | 2,009 | KIF | B | 801 | ki | = | 96 | uM | -4.017729 | MOAD | Ki=96.0uM | Q8A0N1 | PUTATIVE ALPHA-1,2-MANNOSIDASE | O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O | 232.192 | -4.2719 | 130.33 | 1 | 16 | 5 | 6 | 0.290859 |
2wvz | 2.4 | 2,009 | KIF | C | 801 | ki | = | 96 | uM | -4.017729 | MOAD | Ki=96.0uM | Q8A0N1 | PUTATIVE ALPHA-1,2-MANNOSIDASE | O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O | 232.192 | -4.2719 | 130.33 | 1 | 16 | 5 | 6 | 0.290859 |
2wvz | 2.4 | 2,009 | KIF | D | 801 | ki | = | 96 | uM | -4.017729 | MOAD | Ki=96.0uM | Q8A0N1 | PUTATIVE ALPHA-1,2-MANNOSIDASE | O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O | 232.192 | -4.2719 | 130.33 | 1 | 16 | 5 | 6 | 0.290859 |
2ww2 | 1.9 | 2,009 | SWA | B | 900 | ki | = | 14 | uM | -4.853872 | MOAD | Ki=14.0uM | Q8A5N9 | ALPHA-1,2-MANNOSIDASE | O[C@H]1[C@H]2[C@H](O)CCC[N@@H+]2C[C@H]1O | 174.22 | -2.87 | 65.13 | 0 | 12 | 4 | 3 | 0.319084 |
2wwj | 2.6 | 2,010 | Y28 | B | 1354 | ic50 | = | 33,000 | nM | -4.481486 | BindingDB | IC50=33000nM | O75164 | LYSINE-SPECIFIC DEMETHYLASE 4A | O=C([O-])C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)[O-] | 341.319 | -1.2073 | 118.59 | 7 | 25 | 1 | 6 | 0.631545 |
2wwj | 2.6 | 2,010 | Y28 | A | 1354 | ic50 | = | 33,000 | nM | -4.481486 | BindingDB | IC50=33000nM | O75164 | LYSINE-SPECIFIC DEMETHYLASE 4A | O=C([O-])C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)[O-] | 341.319 | -1.2073 | 118.59 | 7 | 25 | 1 | 6 | 0.631545 |
2wxd | 1.6 | 2,010 | E18 | M | 1501 | ic50 | = | 3.3 | uM | -5.481486 | MOAD | ic50=3.3uM | P29736 | MYROSINASE | C[NH+](C)CCS/C(Cc1ccccc1)=N\OS(=O)(=O)[O-] | 318.42 | -0.1029 | 83.23 | 7 | 20 | 1 | 6 | 0.249451 |
2wxf | 1.9 | 2,010 | 039 | A | 1500 | ic50 | = | 180 | nM | -6.744727 | MOAD | ic50=180.0nM | O35904 | PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT DELTA ISOFORM | COc1ccccc1-n1c(CSc2ncnc3[nH]cnc23)nc2cccc(Cl)c2c1=O | 450.911 | 4.0063 | 98.58 | 5 | 31 | 1 | 8 | 0.318817 |
2wxg | 2.0 | 2,010 | ZZN | A | 1500 | ic50 | = | 0.7 | nM | -9.154902 | MOAD | ic50=0.7nM | O35904 | PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT DELTA ISOFORM | Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O | 507.529 | 4.28444 | 124.74 | 4 | 38 | 2 | 9 | 0.364778 |
2wxl | 1.99 | 2,010 | ZS4 | A | 1500 | ic50 | = | 4.6 | nM | -8.337242 | MOAD | ic50=4.6nM | O35904 | PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT DELTA ISOFORM | FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 | 417.42 | 1.8213 | 81.43 | 4 | 30 | 0 | 9 | 0.636064 |
2wxo | 2.49 | 2,010 | ZZP | A | 1500 | ic50 | = | 90 | nM | -7.045757 | MOAD | ic50=90.0nM | O35904 | PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT DELTA ISOFORM | COC1=CC(=Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)CC(OC)=C1 | 454.483 | 4.1065 | 102.77 | 6 | 32 | 1 | 7 | 0.601442 |
2wxp | 2.3 | 2,010 | GD9 | A | 1500 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | O35904 | PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT DELTA ISOFORM | CS(=O)(=O)N1CC[NH+](Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1 | 514.657 | 0.7313 | 108.75 | 5 | 35 | 2 | 8 | 0.404258 |
2wyg | 1.88 | 2,010 | 461 | A | 1245 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | P00742,P00742 | ACTIVATED FACTOR XA HEAVY CHAIN,FACTOR X LIGHT CHAIN | C[C@H](c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1)[NH+](C)C | 473.015 | 2.4417 | 70.92 | 7 | 30 | 2 | 4 | 0.649894 |
2wyj | 2.38 | 2,010 | 898 | A | 1244 | ki | = | 1 | nM | -9 | MOAD | Ki=1.0nM | P00742,P00742 | ACTIVATED FACTOR XA HEAVY CHAIN,FACTOR X LIGHT CHAIN | C[C@@H](c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1)[NH+](C)C | 473.015 | 2.4417 | 70.92 | 7 | 30 | 2 | 4 | 0.649894 |
2wzg | 1.9 | 2,009 | UPG | A | 1525 | kd | = | 100 | nM | -7 | MOAD | Kd=100.0nM | Q5WWY0 | GLUCOSYLTRANSFERASE | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 564.286 | -6.0577 | 302.65 | 9 | 36 | 7 | 18 | 0.137237 |
2wzs | 2.25 | 2,009 | MVL | G | 801 | ki | = | 140 | uM | -3.853872 | MOAD | Ki=140.0uM | Q8A0N1 | PUTATIVE ALPHA-1,2-MANNOSIDASE | OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn21 | 200.194 | -1.8147 | 98.74 | 1 | 14 | 4 | 6 | 0.427842 |
2wzs | 2.25 | 2,009 | MVL | F | 801 | ki | = | 140 | uM | -3.853872 | MOAD | Ki=140.0uM | Q8A0N1 | PUTATIVE ALPHA-1,2-MANNOSIDASE | OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn21 | 200.194 | -1.8147 | 98.74 | 1 | 14 | 4 | 6 | 0.427842 |
2wzs | 2.25 | 2,009 | MVL | E | 801 | ki | = | 140 | uM | -3.853872 | MOAD | Ki=140.0uM | Q8A0N1 | PUTATIVE ALPHA-1,2-MANNOSIDASE | OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn21 | 200.194 | -1.8147 | 98.74 | 1 | 14 | 4 | 6 | 0.427842 |
2wzs | 2.25 | 2,009 | MVL | H | 801 | ki | = | 140 | uM | -3.853872 | MOAD | Ki=140.0uM | Q8A0N1 | PUTATIVE ALPHA-1,2-MANNOSIDASE | OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn21 | 200.194 | -1.8147 | 98.74 | 1 | 14 | 4 | 6 | 0.427842 |
2wzs | 2.25 | 2,009 | MVL | C | 801 | ki | = | 140 | uM | -3.853872 | MOAD | Ki=140.0uM | Q8A0N1 | PUTATIVE ALPHA-1,2-MANNOSIDASE | OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn21 | 200.194 | -1.8147 | 98.74 | 1 | 14 | 4 | 6 | 0.427842 |
2wzs | 2.25 | 2,009 | MVL | B | 801 | ki | = | 140 | uM | -3.853872 | MOAD | Ki=140.0uM | Q8A0N1,Q8A0N1 | PUTATIVE ALPHA-1,2-MANNOSIDASE,PUTATIVE ALPHA-1,2-MANNOSIDASE | OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn21 | 200.194 | -1.8147 | 98.74 | 1 | 14 | 4 | 6 | 0.427842 |
2wzs | 2.25 | 2,009 | MVL | A | 801 | ki | = | 140 | uM | -3.853872 | MOAD | Ki=140.0uM | Q8A0N1 | PUTATIVE ALPHA-1,2-MANNOSIDASE | OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn21 | 200.194 | -1.8147 | 98.74 | 1 | 14 | 4 | 6 | 0.427842 |
2wzs | 2.25 | 2,009 | MVL | D | 801 | ki | = | 140 | uM | -3.853872 | MOAD | Ki=140.0uM | Q8A0N1 | PUTATIVE ALPHA-1,2-MANNOSIDASE | OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn21 | 200.194 | -1.8147 | 98.74 | 1 | 14 | 4 | 6 | 0.427842 |
2x00 | 2.4 | 2,010 | GYN | D | 301 | kd | = | 0.0047 | nM | -11.327902 | MOAD | Kd=0.0047nM | Q8WSF8,Q8WSF8 | SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR | CC1=C([C@@H]2C[C@H](C)C(=O)O2)CC[C@]23CCC[NH+]=C2CC/C=C(\C)[C@@H]2O[C@@H](CC[C@H](O)/C(C)=C/[C@@H]13)C[C@H]2C | 510.739 | 4.5874 | 69.73 | 1 | 37 | 2 | 4 | 0.40002 |
2x00 | 2.4 | 2,010 | GYN | C | 301 | kd | = | 0.0047 | nM | -11.327902 | MOAD | Kd=0.0047nM | Q8WSF8,Q8WSF8 | SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR | CC1=C([C@@H]2C[C@H](C)C(=O)O2)CC[C@]23CCC[NH+]=C2CC/C=C(\C)[C@@H]2O[C@@H](CC[C@H](O)/C(C)=C/[C@@H]13)C[C@H]2C | 510.739 | 4.5874 | 69.73 | 1 | 37 | 2 | 4 | 0.40002 |
2x00 | 2.4 | 2,010 | GYN | E | 301 | kd | = | 0.0047 | nM | -11.327902 | MOAD | Kd=0.0047nM | Q8WSF8,Q8WSF8 | SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR | CC1=C([C@@H]2C[C@H](C)C(=O)O2)CC[C@]23CCC[NH+]=C2CC/C=C(\C)[C@@H]2O[C@@H](CC[C@H](O)/C(C)=C/[C@@H]13)C[C@H]2C | 510.739 | 4.5874 | 69.73 | 1 | 37 | 2 | 4 | 0.40002 |
2x00 | 2.4 | 2,010 | GYN | A | 301 | kd | = | 0.0047 | nM | -11.327902 | MOAD | Kd=0.0047nM | Q8WSF8,Q8WSF8 | SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR | CC1=C([C@@H]2C[C@H](C)C(=O)O2)CC[C@]23CCC[NH+]=C2CC/C=C(\C)[C@@H]2O[C@@H](CC[C@H](O)/C(C)=C/[C@@H]13)C[C@H]2C | 510.739 | 4.5874 | 69.73 | 1 | 37 | 2 | 4 | 0.40002 |
2x00 | 2.4 | 2,010 | GYN | B | 301 | kd | = | 0.0047 | nM | -11.327902 | MOAD | Kd=0.0047nM | Q8WSF8,Q8WSF8 | SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR | CC1=C([C@@H]2C[C@H](C)C(=O)O2)CC[C@]23CCC[NH+]=C2CC/C=C(\C)[C@@H]2O[C@@H](CC[C@H](O)/C(C)=C/[C@@H]13)C[C@H]2C | 510.739 | 4.5874 | 69.73 | 1 | 37 | 2 | 4 | 0.40002 |
2x05 | 2.3 | 2,009 | X05 | A | 1900 | ki | = | 610 | nM | -6.21467 | MOAD | Ki=610.0nM | Q56F26 | EXO-BETA-D-GLUCOSAMINIDASE | [NH3+][C@H]1C[N@H+]2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O | 190.243 | -4.6496 | 92.77 | 0 | 13 | 5 | 3 | 0.265832 |
2x05 | 2.3 | 2,009 | X05 | B | 1900 | ki | = | 610 | nM | -6.21467 | MOAD | Ki=610.0nM | Q56F26 | EXO-BETA-D-GLUCOSAMINIDASE | [NH3+][C@H]1C[N@H+]2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O | 190.243 | -4.6496 | 92.77 | 0 | 13 | 5 | 3 | 0.265832 |
2x09 | 2.4 | 2,010 | X09 | A | 1900 | ki | = | 175 | uM | -3.756962 | MOAD | Ki=175.0uM | Q56F26 | EXO-BETA-D-GLUCOSAMINIDASE | [NH3+]C[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CC[N@H+]21 | 190.243 | -4.6496 | 92.77 | 1 | 13 | 5 | 3 | 0.287757 |
2x09 | 2.4 | 2,010 | X09 | B | 1900 | ki | = | 175 | uM | -3.756962 | MOAD | Ki=175.0uM | Q56F26 | EXO-BETA-D-GLUCOSAMINIDASE | [NH3+]C[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CC[N@H+]21 | 190.243 | -4.6496 | 92.77 | 1 | 13 | 5 | 3 | 0.287757 |
2x0y | 2.25 | 2,010 | X0T | A | 1625 | ki | = | 25 | uM | -4.60206 | MOAD | Ki=25.0uM | Q0TR53,Q0TR53 | O-GLCNACASE NAGJ,O-GLCNACASE NAGJ | Cn1c(=O)c2c(ncn2C[C@H](O)CO)n(C)c1=O | 254.246 | -2.2131 | 102.28 | 3 | 18 | 2 | 8 | 0.646083 |
2x0y | 2.25 | 2,010 | X0T | B | 1625 | ki | = | 25 | uM | -4.60206 | MOAD | Ki=25.0uM | Q0TR53,Q0TR53 | O-GLCNACASE NAGJ,O-GLCNACASE NAGJ | Cn1c(=O)c2c(ncn2C[C@H](O)CO)n(C)c1=O | 254.246 | -2.2131 | 102.28 | 3 | 18 | 2 | 8 | 0.646083 |
2x22 | 2.1 | 2,010 | TCU | B | 1271 | ki | = | 7.8 | nM | -8.107905 | MOAD | Ki=7.8nM | P9WGR1 | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH] | CCCCCCc1ccc(Oc2ccccc2C)c(O)c1 | 284.399 | 5.61572 | 29.46 | 7 | 21 | 1 | 2 | 0.668944 |
2x22 | 2.1 | 2,010 | TCU | A | 1271 | ki | = | 7.8 | nM | -8.107905 | MOAD | Ki=7.8nM | P9WGR1 | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH] | CCCCCCc1ccc(Oc2ccccc2C)c(O)c1 | 284.399 | 5.61572 | 29.46 | 7 | 21 | 1 | 2 | 0.668944 |
2x23 | 1.807 | 2,010 | TCU | G | 1271 | ki | = | 7.8 | nM | -8.107905 | MOAD | Ki=7.8nM | P9WGR1,P9WGR1,P9WGR1 | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH],ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH],ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH] | CCCCCCc1ccc(Oc2ccccc2C)c(O)c1 | 284.399 | 5.61572 | 29.46 | 7 | 21 | 1 | 2 | 0.668944 |
2x23 | 1.807 | 2,010 | TCU | E | 1271 | ki | = | 7.8 | nM | -8.107905 | MOAD | Ki=7.8nM | P9WGR1,P9WGR1,P9WGR1 | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH],ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH],ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH] | CCCCCCc1ccc(Oc2ccccc2C)c(O)c1 | 284.399 | 5.61572 | 29.46 | 7 | 21 | 1 | 2 | 0.668944 |
2x23 | 1.807 | 2,010 | TCU | A | 1271 | ki | = | 7.8 | nM | -8.107905 | MOAD | Ki=7.8nM | P9WGR1,P9WGR1,P9WGR1 | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH],ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH],ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH] | CCCCCCc1ccc(Oc2ccccc2C)c(O)c1 | 284.399 | 5.61572 | 29.46 | 7 | 21 | 1 | 2 | 0.668944 |
2x23 | 1.807 | 2,010 | TCU | B | 1271 | ki | = | 7.8 | nM | -8.107905 | MOAD | Ki=7.8nM | P9WGR1,P9WGR1,P9WGR1 | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH],ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH],ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH] | CCCCCCc1ccc(Oc2ccccc2C)c(O)c1 | 284.399 | 5.61572 | 29.46 | 7 | 21 | 1 | 2 | 0.668944 |
2x2k | 2.6 | 2,010 | X2K | A | 2017 | ic50 | = | 300 | nM | -6.522879 | BindingDB | IC50=300nM | P07949 | PROTO-ONCOGENE TYROSINE-PROTEIN KINASE RECEPTOR RET | Cc1cc(C)c(C=C2C(=O)Nc3ccc(N)cc32)[nH]1 | 253.305 | 2.70644 | 70.91 | 1 | 19 | 3 | 2 | 0.539873 |
2x2l | 2.0 | 2,010 | X2L | A | 2015 | ic50 | = | 5.3 | uM | -5.275724 | MOAD | ic50=5.3uM | P07949 | PROTO-ONCOGENE TYROSINE-PROTEIN KINASE RECEPTOR RET | COc1ccc(/C=C2\C(=O)Nc3ccc(N)cc32)cc1 | 266.3 | 2.7701 | 64.35 | 2 | 20 | 2 | 3 | 0.648603 |
2x2m | 2.5 | 2,010 | X2M | A | 2016 | ic50 | = | 0.17 | uM | -6.769551 | MOAD | ic50=0.17uM | P07949 | PROTO-ONCOGENE TYROSINE-PROTEIN KINASE RECEPTOR RET | Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1 | 238.29 | 3.12424 | 44.89 | 1 | 18 | 2 | 1 | 0.736504 |
2x2m | 2.5 | 2,010 | X2M | B | 2015 | ic50 | = | 0.17 | uM | -6.769551 | MOAD | ic50=0.17uM | P07949 | PROTO-ONCOGENE TYROSINE-PROTEIN KINASE RECEPTOR RET | Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1 | 238.29 | 3.12424 | 44.89 | 1 | 18 | 2 | 1 | 0.736504 |
2x2r | 2.2 | 2,011 | X2O | A | 1367 | ki | = | 76.2 | nM | -7.118045 | MOAD | Ki=76.2nM | P52732 | KINESIN-LIKE PROTEIN KIF11 | CC[C@@H](C)C(SC[C@H]([NH3+])C(=O)[O-])(c1ccccc1)c1ccccc1 | 343.492 | 2.0699 | 67.77 | 8 | 24 | 1 | 3 | 0.797709 |
2x2r | 2.2 | 2,011 | X2O | B | 1367 | ki | = | 76.2 | nM | -7.118045 | MOAD | Ki=76.2nM | P52732 | KINESIN-LIKE PROTEIN KIF11 | CC[C@@H](C)C(SC[C@H]([NH3+])C(=O)[O-])(c1ccccc1)c1ccccc1 | 343.492 | 2.0699 | 67.77 | 8 | 24 | 1 | 3 | 0.797709 |
2x2r | 2.2 | 2,011 | X2O | C | 1367 | ki | = | 76.2 | nM | -7.118045 | MOAD | Ki=76.2nM | P52732 | KINESIN-LIKE PROTEIN KIF11 | CC[C@@H](C)C(SC[C@H]([NH3+])C(=O)[O-])(c1ccccc1)c1ccccc1 | 343.492 | 2.0699 | 67.77 | 8 | 24 | 1 | 3 | 0.797709 |
2x38 | 2.2 | 2,010 | IC8 | A | 2028 | ic50 | = | 130 | nM | -6.886057 | MOAD | ic50=130.0nM | O35904 | PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT DELTA ISOFORM | Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O | 397.442 | 2.77274 | 104.51 | 3 | 30 | 1 | 8 | 0.501925 |
2x39 | 1.93 | 2,010 | X39 | A | 1480 | ic50 | = | 2.2 | nM | -8.657577 | MOAD | ic50=2.2nM | P31751,P49841 | RAC-BETA SERINE/THREONINE-PROTEIN KINASE,GLYCOGEN SYNTHASE KINASE-3 BETA | [NH3+]C1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 | 385.879 | 1.5086 | 101.55 | 4 | 27 | 3 | 4 | 0.6331 |
2x4z | 2.1 | 2,010 | 7KC | A | 1593 | kd | = | 2.7 | nM | -8.568636 | MOAD | Kd=2.7nM | O96013 | SERINE/THREONINE-PROTEIN KINASE PAK 4 | Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](C[NH+](C)C)c2ccccc2)C3(C)C)c2sccc2n1 | 491.645 | 3.11252 | 103.27 | 6 | 35 | 4 | 6 | 0.331919 |
2x5o | 1.46 | 2,010 | VSV | A | 500 | ic50 | = | 85 | uM | -4.070581 | MOAD | ic50=85.0uM | P14900 | UDP-N-ACETYLMURAMOYLALANINE--D-GLUTAMATE LIGASE | O=C([O-])CC[C@@H](NC(=O)c1cccc(CNc2ccc(/C=C3\SC(=O)NC3=O)cc2)c1)C(=O)[O-] | 481.486 | 0.001 | 167.56 | 10 | 34 | 3 | 9 | 0.39568 |
2x5w | 1.58 | 2,010 | K2B | A | 1429 | kd | = | 1.18 | uM | -5.928118 | MOAD | Kd=1.18uM | P9WPP1 | PUTATIVE CYTOCHROME P450 125 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 384.648 | 7.5969 | 17.07 | 5 | 28 | 0 | 1 | 0.476746 |
2x68 | 2.13 | 2,010 | CTE | A | 1360 | kd | = | 0.000048 | M | -4.322219 | MOAD | Ka=21000.0M^-1 | P95481 | PRNB | [NH3+][C@@H](Cc1c[nH]c2c(Cl)cccc12)C(=O)[O-] | 238.674 | -0.2758 | 83.56 | 3 | 16 | 2 | 2 | 0.77129 |
2x6d | 2.796 | 2,010 | X6D | A | 1391 | ic50 | = | 12 | nM | -7.920819 | BindingDB | IC50=12nM | O14965 | SERINE/THREONINE-PROTEIN KINASE 6 | Clc1ccc(C[NH+]2CCN(c3c(Br)cnc4[nH]c(-c5ccc(C[NH+]6CCOCC6)cc5)nc34)CC2)cc1 | 583.962 | 2.361 | 62.92 | 6 | 37 | 3 | 4 | 0.32631 |
2x6e | 3.35 | 2,010 | YM4 | A | 1389 | ic50 | = | 15 | nM | -7.823909 | BindingDB | IC50=15nM | O14965 | SERINE/THREONINE-PROTEIN KINASE 6 | Cc1cc(C[NH+]2CCN(c3c(Br)cnc4nc(-c5ccc(N6CC[NH+](C)CC6)cc5)[nH]c34)CC2)no1 | 553.509 | 0.92362 | 82.96 | 5 | 36 | 3 | 6 | 0.341367 |
2x7c | 1.9 | 2,010 | KZ9 | A | 1365 | ic50 | = | 2 | uM | -5.69897 | MOAD | ic50=2.0uM | P52732 | KINESIN-LIKE PROTEIN KIF11 | O=C1CCCC2=C1[C@H](c1cccc(O)c1)NC(=S)N2 | 274.345 | 1.9181 | 61.36 | 1 | 19 | 3 | 3 | 0.682981 |
2x7c | 1.9 | 2,010 | KZ9 | B | 1367 | ic50 | = | 2 | uM | -5.69897 | MOAD | ic50=2.0uM | P52732 | KINESIN-LIKE PROTEIN KIF11 | O=C1CCCC2=C1[C@H](c1cccc(O)c1)NC(=S)N2 | 274.345 | 1.9181 | 61.36 | 1 | 19 | 3 | 3 | 0.682981 |
2x7d | 2.3 | 2,010 | EGB | A | 1369 | ic50 | = | 200 | nM | -6.69897 | MOAD | ic50=200.0nM | P52732 | KINESIN-LIKE PROTEIN KIF11 | CC1(C)CC(=O)C2=C(C1)NC(=S)N[C@H]2c1cccc(O)c1 | 302.399 | 2.5542 | 61.36 | 1 | 21 | 3 | 3 | 0.696025 |
2x7d | 2.3 | 2,010 | EGB | B | 1369 | ic50 | = | 200 | nM | -6.69897 | MOAD | ic50=200.0nM | P52732 | KINESIN-LIKE PROTEIN KIF11 | CC1(C)CC(=O)C2=C(C1)NC(=S)N[C@H]2c1cccc(O)c1 | 302.399 | 2.5542 | 61.36 | 1 | 21 | 3 | 3 | 0.696025 |
2x7o | 3.7 | 2,010 | ZOP | A | 600 | ic50 | = | 34 | nM | -7.468521 | BindingDB | EC50=105nM,IC50=34nM | P36897 | TGF-BETA RECEPTOR TYPE I | CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(C[NH+]2CCCCC2)cc1)c1ccccc1 | 495.647 | 4.2798 | 65.88 | 7 | 37 | 3 | 3 | 0.428907 |
2x7o | 3.7 | 2,010 | ZOP | B | 600 | ic50 | = | 34 | nM | -7.468521 | BindingDB | EC50=105nM,IC50=34nM | P36897 | TGF-BETA RECEPTOR TYPE I | CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(C[NH+]2CCCCC2)cc1)c1ccccc1 | 495.647 | 4.2798 | 65.88 | 7 | 37 | 3 | 3 | 0.428907 |
2x7o | 3.7 | 2,010 | ZOP | C | 600 | ic50 | = | 34 | nM | -7.468521 | BindingDB | EC50=105nM,IC50=34nM | P36897 | TGF-BETA RECEPTOR TYPE I | CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(C[NH+]2CCCCC2)cc1)c1ccccc1 | 495.647 | 4.2798 | 65.88 | 7 | 37 | 3 | 3 | 0.428907 |
2x7o | 3.7 | 2,010 | ZOP | D | 600 | ic50 | = | 34 | nM | -7.468521 | BindingDB | EC50=105nM,IC50=34nM | P36897 | TGF-BETA RECEPTOR TYPE I | CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(C[NH+]2CCCCC2)cc1)c1ccccc1 | 495.647 | 4.2798 | 65.88 | 7 | 37 | 3 | 3 | 0.428907 |
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