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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2yb0 | 2.28 | 2,011 | DUR | E | 1266 | kd | = | 140 | uM | -3.853872 | MOAD | Kd=140.0uM | O15826,O15826 | DUTPASE,DUTPASE | O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 | 228.204 | -1.8227 | 104.55 | 2 | 16 | 3 | 6 | 0.552383 |
2yb9 | 2.4 | 2,011 | HA0 | A | 1751 | ic50 | = | 0.6 | nM | -9.221849 | MOAD | ic50=0.6nM | P08473 | NEPRILYSIN | CCC[C@H](CC1(C(=O)N[C@H](Cc2ncc(-c3ccccc3)o2)C(=O)[O-])CCCC1)C(=O)[O-] | 440.496 | 1.2355 | 135.39 | 11 | 32 | 1 | 7 | 0.555056 |
2ybk | 2.4 | 2,011 | 2HG | A | 601 | ic50 | = | 24 | uM | -4.619789 | MOAD | ic50=24.0uM | O75164 | LYSINE-SPECIFIC DEMETHYLASE 4A | O=C([O-])CC[C@@H](O)C(=O)[O-] | 146.098 | -3.3727 | 100.49 | 4 | 10 | 1 | 5 | 0.445741 |
2ybk | 2.4 | 2,011 | 2HG | B | 601 | ic50 | = | 24 | uM | -4.619789 | MOAD | ic50=24.0uM | O75164 | LYSINE-SPECIFIC DEMETHYLASE 4A | O=C([O-])CC[C@@H](O)C(=O)[O-] | 146.098 | -3.3727 | 100.49 | 4 | 10 | 1 | 5 | 0.445741 |
2ybp | 2.02 | 2,011 | 2HG | A | 1359 | ic50 | = | 24,000 | nM | -4.619789 | BindingDB | IC50=24000nM | O75164,Q16695 | LYSINE-SPECIFIC DEMETHYLASE 4A,HISTONE H3.1T | O=C([O-])CC[C@@H](O)C(=O)[O-] | 146.098 | -3.3727 | 100.49 | 4 | 10 | 1 | 5 | 0.445741 |
2ybp | 2.02 | 2,011 | 2HG | B | 1358 | ic50 | = | 24,000 | nM | -4.619789 | BindingDB | IC50=24000nM | O75164,Q16695 | LYSINE-SPECIFIC DEMETHYLASE 4A,HISTONE H3.1T | O=C([O-])CC[C@@H](O)C(=O)[O-] | 146.098 | -3.3727 | 100.49 | 4 | 10 | 1 | 5 | 0.445741 |
2ybs | 2.32 | 2,011 | S2G | A | 1359 | ic50 | = | 26,000 | nM | -4.585027 | BindingDB | IC50=26000nM | O75164,Q16695 | LYSINE-SPECIFIC DEMETHYLASE 4A,HISTONE H3.1T | O=C([O-])CC[C@H](O)C(=O)[O-] | 146.098 | -3.3727 | 100.49 | 4 | 10 | 1 | 5 | 0.445741 |
2ybs | 2.32 | 2,011 | S2G | B | 1358 | ic50 | = | 26,000 | nM | -4.585027 | BindingDB | IC50=26000nM | O75164,Q16695 | LYSINE-SPECIFIC DEMETHYLASE 4A,HISTONE H3.1T | O=C([O-])CC[C@H](O)C(=O)[O-] | 146.098 | -3.3727 | 100.49 | 4 | 10 | 1 | 5 | 0.445741 |
2ybt | 2.22 | 2,011 | DW0 | F | 1400 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | Q9BZP6,Q9BZP6 | ACIDIC MAMMALIAN CHITINASE,ACIDIC MAMMALIAN CHITINASE | Cn1cnc2c1c(=O)n(CCCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C | 400.399 | -1.7289 | 123.64 | 4 | 29 | 0 | 12 | 0.401073 |
2ybt | 2.22 | 2,011 | DW0 | F | 1399 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | Q9BZP6,Q9BZP6 | ACIDIC MAMMALIAN CHITINASE,ACIDIC MAMMALIAN CHITINASE | Cn1cnc2c1c(=O)n(CCCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C | 400.399 | -1.7289 | 123.64 | 4 | 29 | 0 | 12 | 0.401073 |
2ybt | 2.22 | 2,011 | DW0 | E | 1400 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | Q9BZP6 | ACIDIC MAMMALIAN CHITINASE | Cn1cnc2c1c(=O)n(CCCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C | 400.399 | -1.7289 | 123.64 | 4 | 29 | 0 | 12 | 0.401073 |
2ybt | 2.22 | 2,011 | DW0 | E | 1399 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | Q9BZP6 | ACIDIC MAMMALIAN CHITINASE | Cn1cnc2c1c(=O)n(CCCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C | 400.399 | -1.7289 | 123.64 | 4 | 29 | 0 | 12 | 0.401073 |
2ybt | 2.22 | 2,011 | DW0 | D | 1399 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | Q9BZP6,Q9BZP6 | ACIDIC MAMMALIAN CHITINASE,ACIDIC MAMMALIAN CHITINASE | Cn1cnc2c1c(=O)n(CCCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C | 400.399 | -1.7289 | 123.64 | 4 | 29 | 0 | 12 | 0.401073 |
2ybt | 2.22 | 2,011 | DW0 | D | 1400 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | Q9BZP6,Q9BZP6 | ACIDIC MAMMALIAN CHITINASE,ACIDIC MAMMALIAN CHITINASE | Cn1cnc2c1c(=O)n(CCCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C | 400.399 | -1.7289 | 123.64 | 4 | 29 | 0 | 12 | 0.401073 |
2ybt | 2.22 | 2,011 | DW0 | C | 1400 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | Q9BZP6 | ACIDIC MAMMALIAN CHITINASE | Cn1cnc2c1c(=O)n(CCCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C | 400.399 | -1.7289 | 123.64 | 4 | 29 | 0 | 12 | 0.401073 |
2ybt | 2.22 | 2,011 | DW0 | B | 1400 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | Q9BZP6,Q9BZP6 | ACIDIC MAMMALIAN CHITINASE,ACIDIC MAMMALIAN CHITINASE | Cn1cnc2c1c(=O)n(CCCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C | 400.399 | -1.7289 | 123.64 | 4 | 29 | 0 | 12 | 0.401073 |
2ybt | 2.22 | 2,011 | DW0 | B | 1399 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | Q9BZP6,Q9BZP6 | ACIDIC MAMMALIAN CHITINASE,ACIDIC MAMMALIAN CHITINASE | Cn1cnc2c1c(=O)n(CCCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C | 400.399 | -1.7289 | 123.64 | 4 | 29 | 0 | 12 | 0.401073 |
2ybt | 2.22 | 2,011 | DW0 | A | 1400 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | Q9BZP6,Q9BZP6 | ACIDIC MAMMALIAN CHITINASE,ACIDIC MAMMALIAN CHITINASE | Cn1cnc2c1c(=O)n(CCCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C | 400.399 | -1.7289 | 123.64 | 4 | 29 | 0 | 12 | 0.401073 |
2ybt | 2.22 | 2,011 | DW0 | A | 1399 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | Q9BZP6,Q9BZP6 | ACIDIC MAMMALIAN CHITINASE,ACIDIC MAMMALIAN CHITINASE | Cn1cnc2c1c(=O)n(CCCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C | 400.399 | -1.7289 | 123.64 | 4 | 29 | 0 | 12 | 0.401073 |
2ybt | 2.22 | 2,011 | DW0 | C | 1399 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | Q9BZP6,Q9BZP6 | ACIDIC MAMMALIAN CHITINASE,ACIDIC MAMMALIAN CHITINASE | Cn1cnc2c1c(=O)n(CCCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C | 400.399 | -1.7289 | 123.64 | 4 | 29 | 0 | 12 | 0.401073 |
2ybu | 2.25 | 2,011 | CX9 | F | 1398 | ki | = | 0.42 | uM | -6.376751 | MOAD | Ki=0.42uM | Q9BZP6,Q9BZP6 | ACIDIC MAMMALIAN CHITINASE,ACIDIC MAMMALIAN CHITINASE | Cn1cnc2c1c(=O)n(CCCn1c(=O)c3nc[nH]c3n(C)c1=O)c(=O)n2C | 386.372 | -1.7393 | 134.5 | 4 | 28 | 1 | 11 | 0.442447 |
2ybu | 2.25 | 2,011 | CX9 | E | 1399 | ki | = | 0.42 | uM | -6.376751 | MOAD | Ki=0.42uM | Q9BZP6 | ACIDIC MAMMALIAN CHITINASE | Cn1cnc2c1c(=O)n(CCCn1c(=O)c3nc[nH]c3n(C)c1=O)c(=O)n2C | 386.372 | -1.7393 | 134.5 | 4 | 28 | 1 | 11 | 0.442447 |
2ybu | 2.25 | 2,011 | CX9 | E | 1398 | ki | = | 0.42 | uM | -6.376751 | MOAD | Ki=0.42uM | Q9BZP6 | ACIDIC MAMMALIAN CHITINASE | Cn1cnc2c1c(=O)n(CCCn1c(=O)c3nc[nH]c3n(C)c1=O)c(=O)n2C | 386.372 | -1.7393 | 134.5 | 4 | 28 | 1 | 11 | 0.442447 |
2ybu | 2.25 | 2,011 | CX9 | D | 1399 | ki | = | 0.42 | uM | -6.376751 | MOAD | Ki=0.42uM | Q9BZP6,Q9BZP6 | ACIDIC MAMMALIAN CHITINASE,ACIDIC MAMMALIAN CHITINASE | Cn1cnc2c1c(=O)n(CCCn1c(=O)c3nc[nH]c3n(C)c1=O)c(=O)n2C | 386.372 | -1.7393 | 134.5 | 4 | 28 | 1 | 11 | 0.442447 |
2ybu | 2.25 | 2,011 | CX9 | D | 1398 | ki | = | 0.42 | uM | -6.376751 | MOAD | Ki=0.42uM | Q9BZP6,Q9BZP6 | ACIDIC MAMMALIAN CHITINASE,ACIDIC MAMMALIAN CHITINASE | Cn1cnc2c1c(=O)n(CCCn1c(=O)c3nc[nH]c3n(C)c1=O)c(=O)n2C | 386.372 | -1.7393 | 134.5 | 4 | 28 | 1 | 11 | 0.442447 |
2ybu | 2.25 | 2,011 | CX9 | B | 1399 | ki | = | 0.42 | uM | -6.376751 | MOAD | Ki=0.42uM | Q9BZP6,Q9BZP6 | ACIDIC MAMMALIAN CHITINASE,ACIDIC MAMMALIAN CHITINASE | Cn1cnc2c1c(=O)n(CCCn1c(=O)c3nc[nH]c3n(C)c1=O)c(=O)n2C | 386.372 | -1.7393 | 134.5 | 4 | 28 | 1 | 11 | 0.442447 |
2ybu | 2.25 | 2,011 | CX9 | C | 1398 | ki | = | 0.42 | uM | -6.376751 | MOAD | Ki=0.42uM | Q9BZP6,Q9BZP6 | ACIDIC MAMMALIAN CHITINASE,ACIDIC MAMMALIAN CHITINASE | Cn1cnc2c1c(=O)n(CCCn1c(=O)c3nc[nH]c3n(C)c1=O)c(=O)n2C | 386.372 | -1.7393 | 134.5 | 4 | 28 | 1 | 11 | 0.442447 |
2ybu | 2.25 | 2,011 | CX9 | B | 1398 | ki | = | 0.42 | uM | -6.376751 | MOAD | Ki=0.42uM | Q9BZP6,Q9BZP6 | ACIDIC MAMMALIAN CHITINASE,ACIDIC MAMMALIAN CHITINASE | Cn1cnc2c1c(=O)n(CCCn1c(=O)c3nc[nH]c3n(C)c1=O)c(=O)n2C | 386.372 | -1.7393 | 134.5 | 4 | 28 | 1 | 11 | 0.442447 |
2ybu | 2.25 | 2,011 | CX9 | A | 1399 | ki | = | 0.42 | uM | -6.376751 | MOAD | Ki=0.42uM | Q9BZP6,Q9BZP6 | ACIDIC MAMMALIAN CHITINASE,ACIDIC MAMMALIAN CHITINASE | Cn1cnc2c1c(=O)n(CCCn1c(=O)c3nc[nH]c3n(C)c1=O)c(=O)n2C | 386.372 | -1.7393 | 134.5 | 4 | 28 | 1 | 11 | 0.442447 |
2ybu | 2.25 | 2,011 | CX9 | A | 1398 | ki | = | 0.42 | uM | -6.376751 | MOAD | Ki=0.42uM | Q9BZP6,Q9BZP6 | ACIDIC MAMMALIAN CHITINASE,ACIDIC MAMMALIAN CHITINASE | Cn1cnc2c1c(=O)n(CCCn1c(=O)c3nc[nH]c3n(C)c1=O)c(=O)n2C | 386.372 | -1.7393 | 134.5 | 4 | 28 | 1 | 11 | 0.442447 |
2ybu | 2.25 | 2,011 | CX9 | C | 1399 | ki | = | 0.42 | uM | -6.376751 | MOAD | Ki=0.42uM | Q9BZP6 | ACIDIC MAMMALIAN CHITINASE | Cn1cnc2c1c(=O)n(CCCn1c(=O)c3nc[nH]c3n(C)c1=O)c(=O)n2C | 386.372 | -1.7393 | 134.5 | 4 | 28 | 1 | 11 | 0.442447 |
2ybu | 2.25 | 2,011 | CX9 | F | 1399 | ki | = | 0.42 | uM | -6.376751 | MOAD | Ki=0.42uM | Q9BZP6,Q9BZP6 | ACIDIC MAMMALIAN CHITINASE,ACIDIC MAMMALIAN CHITINASE | Cn1cnc2c1c(=O)n(CCCn1c(=O)c3nc[nH]c3n(C)c1=O)c(=O)n2C | 386.372 | -1.7393 | 134.5 | 4 | 28 | 1 | 11 | 0.442447 |
2yc0 | 2.15 | 2,011 | 2HG | A | 601 | ic50 | = | 1,500 | uM | -2.823909 | MOAD | ic50=1500.0uM | Q9NWT6 | HYPOXIA-INDUCIBLE FACTOR 1-ALPHA INHIBITOR | O=C([O-])CC[C@@H](O)C(=O)[O-] | 146.098 | -3.3727 | 100.49 | 4 | 10 | 1 | 5 | 0.445741 |
2yc3 | 1.4 | 2,011 | MW5 | A | 1301 | ic50 | = | 0.14 | uM | -6.853872 | MOAD | ic50=0.14uM | P69834 | 2-C-METHYL-D-ERYTHRITOL 4-PHOSPHATE CYTIDYLYLTRANSFERASE, CHLOROPLASTIC | O=c1c(Cc2ccccc2)c(Cl)nc2[nH]cnn12 | 260.684 | 1.6618 | 63.05 | 2 | 18 | 1 | 4 | 0.71303 |
2yc5 | 1.6 | 2,011 | 6BC | A | 1300 | ic50 | = | 0.035 | uM | -7.455932 | MOAD | ic50=0.035uM | P69834 | 2-C-METHYL-D-ERYTHRITOL 4-PHOSPHATE CYTIDYLYLTRANSFERASE, CHLOROPLASTIC | N#Cc1cnn2c(O)c(Cc3ccccc3)c(Cl)nc12 | 284.706 | 2.55078 | 74.21 | 2 | 20 | 1 | 5 | 0.733978 |
2ycf | 1.77 | 2,011 | YCF | A | 600 | ic50 | = | 0.03 | nM | -10.522879 | MOAD | ic50=0.03nM | O96017 | SERINE/THREONINE-PROTEIN KINASE CHK2 | C/C(=N\NC(=[NH2+])NO)c1ccc(NC(=O)Nc2ccc(/C(C)=N/NC(N)=NO)cc2)cc1 | 441.476 | -0.2444 | 206.37 | 6 | 32 | 9 | 6 | 0.127006 |
2ycm | 1.8 | 2,011 | 30A | A | 1306 | ic50 | = | 274 | uM | -3.562249 | MOAD | ic50=274.0uM | P69834 | 2-C-METHYL-D-ERYTHRITOL 4-PHOSPHATE CYTIDYLYLTRANSFERASE, CHLOROPLASTIC | O=C([O-])c1cnn2c(O)c(Cc3ccccc3)c(Cl)nc12 | 302.697 | 1.0426 | 90.55 | 3 | 21 | 1 | 6 | 0.730098 |
2ycq | 2.05 | 2,011 | UPX | A | 600 | ic50 | = | 0.14 | nM | -9.853872 | MOAD | ic50=0.14nM | O96017 | SERINE/THREONINE-PROTEIN KINASE CHK2 | CC(=NNc1ncc[nH]1)c1ccc(NC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)cc1 | 403.402 | 3.8876 | 141.1 | 6 | 30 | 4 | 6 | 0.219517 |
2ycr | 2.2 | 2,011 | HCW | A | 600 | ic50 | = | 69.6 | nM | -7.157391 | MOAD | ic50=69.6nM | O96017 | SERINE/THREONINE-PROTEIN KINASE CHK2 | CC(=NNC1=[NH+]CCN1)c1ccc(NC(=O)Nc2ccc(C(C)=NNC3=[NH+]CCN3)cc2)cc1 | 462.562 | -1.9626 | 141.91 | 6 | 34 | 8 | 7 | 0.185872 |
2ycs | 2.35 | 2,011 | NXP | A | 600 | ic50 | = | 1.36 | nM | -8.866461 | MOAD | ic50=1.36nM | O96017 | SERINE/THREONINE-PROTEIN KINASE CHK2 | C/C(=N\NC(N)=[NH2+])c1ccc(NC(=O)c2c[nH]c3ccccc23)cc1 | 335.391 | 0.8076 | 120.89 | 4 | 25 | 5 | 2 | 0.275446 |
2yd0 | 2.7 | 2,011 | BES | A | 1950 | ic50 | = | 50,000 | nM | -4.30103 | BindingDB | IC50=50000nM | Q9NZ08 | ENDOPLASMIC RETICULUM AMINOPEPTIDASE 1 | 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 |
2yde | 2.28 | 2,011 | S2G | A | 601 | ic50 | = | 189 | uM | -3.723538 | MOAD | ic50=189.0uM | Q9NWT6 | HYPOXIA-INDUCIBLE FACTOR 1-ALPHA INHIBITOR | O=C([O-])CC[C@H](O)C(=O)[O-] | 146.098 | -3.3727 | 100.49 | 4 | 10 | 1 | 5 | 0.445741 |
2ydi | 1.6 | 2,012 | YDI | A | 1282 | ic50 | = | 150 | nM | -6.823909 | BindingDB | IC50=150nM | O14757 | SERINE/THREONINE-PROTEIN KINASE CHK1 | C[NH+](C)CCOc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1 | 349.436 | 0.5279 | 111.88 | 7 | 24 | 4 | 4 | 0.584722 |
2ydj | 1.85 | 2,012 | YDJ | A | 1270 | ic50 | = | 0.005 | uM | -8.30103 | MOAD | ic50=0.005uM | O14757 | SERINE/THREONINE-PROTEIN KINASE CHK1 | NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCC[NH2+]C1 | 363.438 | 1.5004 | 100.83 | 4 | 25 | 4 | 3 | 0.661639 |
2ydj | 1.85 | 2,012 | YDJ | B | 1270 | ic50 | = | 0.005 | uM | -8.30103 | MOAD | ic50=0.005uM | O14757 | SERINE/THREONINE-PROTEIN KINASE CHK1 | NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCC[NH2+]C1 | 363.438 | 1.5004 | 100.83 | 4 | 25 | 4 | 3 | 0.661639 |
2ydk | 1.9 | 2,012 | YDK | A | 1277 | ic50 | = | 0.007 | uM | -8.154902 | MOAD | ic50=0.007uM | O14757 | SERINE/THREONINE-PROTEIN KINASE CHK1 | NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)N[C@H]1CCC[NH2+]C1 | 345.448 | 1.3613 | 100.83 | 4 | 24 | 4 | 3 | 0.672424 |
2ydo | 3.0 | 2,011 | ADN | A | 400 | ki | = | 700 | nM | -6.154902 | BindingDB | EC50=700nM,Ki=700nM | P29274 | ADENOSINE RECEPTOR A2A | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 267.245 | -1.98 | 139.54 | 2 | 19 | 4 | 9 | 0.49052 |
2ydv | 2.6 | 2,011 | NEC | A | 400 | ki | = | 16 | nM | -7.79588 | BindingDB | Ki=16nM,IC50=3.7nM,EC50=251nM | P29274 | ADENOSINE RECEPTOR A2A | CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 308.298 | -1.8362 | 148.41 | 3 | 22 | 4 | 9 | 0.516844 |
2ydw | 1.9 | 2,011 | WSH | C | 1183 | kd | = | 46 | nM | -7.337242 | MOAD | Kd=46.0nM | P25440,P25440 | BROMODOMAIN-CONTAINING PROTEIN 2,BROMODOMAIN-CONTAINING PROTEIN 2 | Cc1nnc2n1-c1ccccc1C(c1ccccc1)=[NH+][C@H]2NC(=O)OCc1ccccc1 | 424.484 | 2.43232 | 83.01 | 4 | 32 | 2 | 5 | 0.527212 |
2ydw | 1.9 | 2,011 | WSH | B | 1182 | kd | = | 46 | nM | -7.337242 | MOAD | Kd=46.0nM | P25440,P25440 | BROMODOMAIN-CONTAINING PROTEIN 2,BROMODOMAIN-CONTAINING PROTEIN 2 | Cc1nnc2n1-c1ccccc1C(c1ccccc1)=[NH+][C@H]2NC(=O)OCc1ccccc1 | 424.484 | 2.43232 | 83.01 | 4 | 32 | 2 | 5 | 0.527212 |
2ydw | 1.9 | 2,011 | WSH | A | 1183 | kd | = | 46 | nM | -7.337242 | MOAD | Kd=46.0nM | P25440 | BROMODOMAIN-CONTAINING PROTEIN 2 | Cc1nnc2n1-c1ccccc1C(c1ccccc1)=[NH+][C@H]2NC(=O)OCc1ccccc1 | 424.484 | 2.43232 | 83.01 | 4 | 32 | 2 | 5 | 0.527212 |
2yek | 1.98 | 2,011 | EAM | A | 1188 | ic50 | = | 32.5 | nM | -7.488117 | MOAD | ic50=32.5nM | P25440 | BROMODOMAIN-CONTAINING PROTEIN 2 | CCNC(=O)C[C@@H]1[NH+]=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21 | 424.912 | 1.73662 | 83.01 | 5 | 30 | 2 | 5 | 0.653157 |
2yek | 1.98 | 2,011 | EAM | B | 1183 | ic50 | = | 32.5 | nM | -7.488117 | MOAD | ic50=32.5nM | P25440 | BROMODOMAIN-CONTAINING PROTEIN 2 | CCNC(=O)C[C@@H]1[NH+]=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21 | 424.912 | 1.73662 | 83.01 | 5 | 30 | 2 | 5 | 0.653157 |
2yek | 1.98 | 2,011 | EAM | C | 1183 | ic50 | = | 32.5 | nM | -7.488117 | MOAD | ic50=32.5nM | P25440,P25440,P25440 | BROMODOMAIN-CONTAINING PROTEIN 2,BROMODOMAIN-CONTAINING PROTEIN 2,BROMODOMAIN-CONTAINING PROTEIN 2 | CCNC(=O)C[C@@H]1[NH+]=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21 | 424.912 | 1.73662 | 83.01 | 5 | 30 | 2 | 5 | 0.653157 |
2yel | 1.65 | 2,011 | WSH | A | 1170 | ic50 | = | 15.5 | nM | -7.809668 | MOAD | ic50=15.5nM | O60885 | HUMAN BRD4 | Cc1nnc2n1-c1ccccc1C(c1ccccc1)=[NH+][C@H]2NC(=O)OCc1ccccc1 | 424.484 | 2.43232 | 83.01 | 4 | 32 | 2 | 5 | 0.527212 |
2yem | 2.3 | 2,011 | WSH | A | 1459 | ic50 | = | 15.5 | nM | -7.809668 | MOAD | ic50=15.5nM | O60885 | BROMODOMAIN-CONTAINING PROTEIN 4 | Cc1nnc2n1-c1ccccc1C(c1ccccc1)=[NH+][C@H]2NC(=O)OCc1ccccc1 | 424.484 | 2.43232 | 83.01 | 4 | 32 | 2 | 5 | 0.527212 |
2yem | 2.3 | 2,011 | WSH | B | 1460 | ic50 | = | 15.5 | nM | -7.809668 | MOAD | ic50=15.5nM | O60885 | BROMODOMAIN-CONTAINING PROTEIN 4 | Cc1nnc2n1-c1ccccc1C(c1ccccc1)=[NH+][C@H]2NC(=O)OCc1ccccc1 | 424.484 | 2.43232 | 83.01 | 4 | 32 | 2 | 5 | 0.527212 |
2yer | 1.83 | 2,012 | TQ1 | A | 1270 | ic50 | = | 0.02 | uM | -7.69897 | MOAD | ic50=0.02uM | O14757 | SERINE/THREONINE-PROTEIN KINASE CHK1 | O=c1[nH]nc2cc(CO)c3ccc(-c4ccc[nH]4)cc3n12 | 280.287 | 1.6632 | 86.18 | 2 | 21 | 3 | 4 | 0.521719 |
2yex | 1.3 | 2,012 | YEX | A | 1278 | ic50 | = | 0.0001 | uM | -10 | MOAD | ic50=0.0001uM | O14757 | SERINE/THREONINE-PROTEIN KINASE CHK1 | Cc1cc2n[nH]c(=O)n2c2cc(-c3ccc[nH]3)ccc12 | 264.288 | 2.47932 | 65.95 | 1 | 20 | 2 | 3 | 0.554382 |
2yfe | 2.0 | 2,012 | YFE | B | 999 | ki | = | 0.236 | uM | -6.627088 | MOAD | Ki=0.236uM | P37231 | PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR GAMMA | COc1cc(CCc2ccccc2)c(C(=O)[O-])c(O)c1CC=C(C)C | 339.411 | 3.0582 | 69.59 | 7 | 25 | 1 | 4 | 0.78726 |
2yfe | 2.0 | 2,012 | YFE | A | 999 | ki | = | 0.236 | uM | -6.627088 | MOAD | Ki=0.236uM | P37231 | PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR GAMMA | COc1cc(CCc2ccccc2)c(C(=O)[O-])c(O)c1CC=C(C)C | 339.411 | 3.0582 | 69.59 | 7 | 25 | 1 | 4 | 0.78726 |
2yfx | 1.7 | 2,011 | VGH | A | 9000 | kd | = | 3.3 | nM | -8.481486 | BindingDB | IC50=20nM,Ki=8.2nM,EC50=22840nM,Kd=3.3nM | Q9UM73 | TYROSINE-PROTEIN KINASE RECEPTOR | C[C@@H](Oc1cc(-c2cnn(C3CC[NH2+]CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl | 451.353 | 4.0115 | 82.57 | 5 | 30 | 2 | 5 | 0.574691 |
2yga | 2.37 | 2,011 | GDM | A | 1215 | kd | = | 24.5 | uM | -4.610834 | MOAD | Kd=24.5uM | P02829 | ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | COC1=C2C[C@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O | 560.644 | 2.4084 | 163.48 | 4 | 40 | 3 | 9 | 0.345972 |
2yge | 1.956 | 2,011 | GDM | A | 1215 | kd | = | 8.62 | uM | -5.064493 | MOAD | Kd=8.62uM | P02829 | ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | COC1=C2C[C@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O | 560.644 | 2.4084 | 163.48 | 4 | 40 | 3 | 9 | 0.345972 |
2ygf | 2.0 | 2,011 | GDM | A | 1215 | kd | ~ | 10 | uM | -5 | MOAD | Kd~10.0uM | P02829 | ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | COC1=C2C[C@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O | 560.644 | 2.4084 | 163.48 | 4 | 40 | 3 | 9 | 0.345972 |
2ygm | 2.35 | 2,011 | NAG-GLA | C | 1-4 | kd | = | 0.000014 | M | -4.838849 | MOAD | Ka=69000.0M^-1 | C1CB04 | BLOOD GROUP A-AND B-CLEAVING ENDO-BETA-GALACTOSIDASE | CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO)O[C@H]1O | 691.633 | -8.5774 | 336.47 | 10 | 47 | 13 | 20 | 0.101088 |
2ygm | 2.35 | 2,011 | NAG-GLA | D | 1-4 | kd | = | 0.000014 | M | -4.838849 | MOAD | Ka=69000.0M^-1 | C1CB04,C1CB04 | BLOOD GROUP A-AND B-CLEAVING ENDO-BETA-GALACTOSIDASE,BLOOD GROUP A-AND B-CLEAVING ENDO-BETA-GALACTOSIDASE | CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO)O[C@H]1O | 691.633 | -8.5774 | 336.47 | 10 | 47 | 13 | 20 | 0.101088 |
2yhd | 2.2 | 2,011 | AV6 | A | 1921 | ki | = | 23 | uM | -4.638272 | MOAD | Ki=23.0uM | P10275 | ANDROGEN RECEPTOR | Oc1ccc(C2Nc3cccc4cccc(c34)N2)cc1O | 278.311 | 3.7872 | 64.52 | 1 | 21 | 4 | 4 | 0.511378 |
2yi0 | 1.6 | 2,012 | YI0 | A | 1225 | kd | = | 7.5 | nM | -8.124939 | MOAD | Kd=7.5nM | P07900 | HEAT SHOCK PROTEIN HSP 90-ALPHA | COc1ccc(-c2snnc2-c2cc(Cl)c(O)cc2O)cc1 | 334.784 | 3.9453 | 75.47 | 3 | 22 | 2 | 6 | 0.758264 |
2yi5 | 2.5 | 2,012 | YI5 | A | 1226 | kd | = | 39 | nM | -7.408935 | MOAD | Kd=39.0nM | P07900 | HEAT SHOCK PROTEIN HSP 90-ALPHA | COc1ccc(-c2snnc2-c2cc(Cl)c(O)cc2O)cc1OC | 364.81 | 3.9539 | 84.7 | 4 | 24 | 2 | 7 | 0.728649 |
2yi6 | 1.8 | 2,012 | 6QM | A | 1225 | kd | = | 42 | nM | -7.376751 | BindingDB | Kd=42nM | P07900 | HEAT SHOCK PROTEIN HSP 90-ALPHA | CCOc1ccc(-c2snnc2-c2cc(CC)c(O)cc2O)cc1 | 342.42 | 4.2444 | 75.47 | 5 | 24 | 2 | 6 | 0.725009 |
2yi7 | 1.4 | 2,012 | BZ8 | A | 1225 | kd | = | 4.8 | nM | -8.318759 | MOAD | Kd=4.8nM | P07900 | HEAT SHOCK PROTEIN HSP 90-ALPHA | CCOc1ccc(-c2snnc2-c2cc(Cl)c(O)cc2O)cc1 | 348.811 | 4.3354 | 75.47 | 4 | 23 | 2 | 6 | 0.733312 |
2yig | 1.7 | 2,011 | 5EL | A | 301 | ic50 | = | 79.4 | nM | -7.100179 | MOAD | ic50=79.4nM | P45452 | COLLAGENASE 3 | O=C(NCc1ccncc1)c1ccc(Oc2ccc(C#C[C@]3(O)C[N@H+]4CC[C@@H]3CC4)cc2)cc1 | 454.55 | 2.195 | 75.89 | 5 | 34 | 3 | 4 | 0.516962 |
2yig | 1.7 | 2,011 | 5EL | B | 301 | ic50 | = | 79.4 | nM | -7.100179 | MOAD | ic50=79.4nM | P45452,P45452 | COLLAGENASE 3,COLLAGENASE 3 | O=C(NCc1ccncc1)c1ccc(Oc2ccc(C#C[C@]3(O)C[N@H+]4CC[C@@H]3CC4)cc2)cc1 | 454.55 | 2.195 | 75.89 | 5 | 34 | 3 | 4 | 0.516962 |
2yim | 1.41 | 2,012 | MC4 | A | 1363 | kd | = | 120 | uM | -3.920819 | MOAD | Kd=120.0uM | O06543,O06543 | PROBABLE ALPHA-METHYLACYL-COA RACEMASE MCR (2-METHYLACYL-COA RACEMASE) (2-ARYLPROPIONYL-COA EPIMERASE ),PROBABLE ALPHA-METHYLACYL-COA RACEMASE MCR (2-METHYLACYL-COA RACEMASE) (2-ARYLPROPIONYL-COA EPIMERASE ) | CC(=O)/C(C)=C(/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-] | 861.61 | -3.0114 | 395.18 | 21 | 55 | 6 | 24 | 0.031488 |
2yim | 1.41 | 2,012 | MC4 | B | 1363 | kd | = | 120 | uM | -3.920819 | MOAD | Kd=120.0uM | O06543,O06543,O06543 | PROBABLE ALPHA-METHYLACYL-COA RACEMASE MCR (2-METHYLACYL-COA RACEMASE) (2-ARYLPROPIONYL-COA EPIMERASE ),PROBABLE ALPHA-METHYLACYL-COA RACEMASE MCR (2-METHYLACYL-COA RACEMASE) (2-ARYLPROPIONYL-COA EPIMERASE ),PROBABLE ALPHA-METHYLACYL-COA RACEMASE MCR (2-METHYLACYL-COA RACEMASE) (2-ARYLPROPIONYL-COA EPIMERASE ) | CC(=O)C(C)=C(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-] | 861.61 | -3.0114 | 395.18 | 21 | 55 | 6 | 24 | 0.031488 |
2yim | 1.41 | 2,012 | MC4 | C | 1363 | kd | = | 120 | uM | -3.920819 | MOAD | Kd=120.0uM | O06543,O06543,O06543 | PROBABLE ALPHA-METHYLACYL-COA RACEMASE MCR (2-METHYLACYL-COA RACEMASE) (2-ARYLPROPIONYL-COA EPIMERASE ),PROBABLE ALPHA-METHYLACYL-COA RACEMASE MCR (2-METHYLACYL-COA RACEMASE) (2-ARYLPROPIONYL-COA EPIMERASE ),PROBABLE ALPHA-METHYLACYL-COA RACEMASE MCR (2-METHYLACYL-COA RACEMASE) (2-ARYLPROPIONYL-COA EPIMERASE ) | CC(=O)/C(C)=C(/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-] | 861.61 | -3.0114 | 395.18 | 21 | 55 | 6 | 24 | 0.031488 |
2yim | 1.41 | 2,012 | MC4 | D | 1363 | kd | = | 120 | uM | -3.920819 | MOAD | Kd=120.0uM | O06543,O06543 | PROBABLE ALPHA-METHYLACYL-COA RACEMASE MCR (2-METHYLACYL-COA RACEMASE) (2-ARYLPROPIONYL-COA EPIMERASE ),PROBABLE ALPHA-METHYLACYL-COA RACEMASE MCR (2-METHYLACYL-COA RACEMASE) (2-ARYLPROPIONYL-COA EPIMERASE ) | CC(=O)/C(C)=C(/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-] | 861.61 | -3.0114 | 395.18 | 21 | 55 | 6 | 24 | 0.031488 |
2yiq | 1.89 | 2,011 | YIQ | A | 600 | ic50 | = | 12.67 | nM | -7.897223 | MOAD | ic50=12.67nM | O96017 | SERINE/THREONINE-PROTEIN KINASE CHK2 | C/C(=N\NC(N)=[NH2+])c1ccc2[nH]c(C(=O)Nc3ccc4cc[nH]c4c3)cc2c1 | 374.428 | 1.2889 | 136.68 | 4 | 28 | 6 | 2 | 0.182348 |
2yir | 2.1 | 2,011 | YIR | A | 600 | ic50 | = | 0.17 | nM | -9.769551 | MOAD | ic50=0.17nM | O96017 | SERINE/THREONINE-PROTEIN KINASE CHK2 | NC(=[NH2+])N/N=C1\CCCc2cc(NC(=O)c3cc4cccc([N+](=O)[O-])c4[nH]3)ccc21 | 406.426 | 1.0322 | 164.03 | 4 | 30 | 5 | 4 | 0.188689 |
2yis | 2.0 | 2,011 | YIS | A | 1353 | kd | = | 0.001 | nM | -12 | BindingDB | Kd=0.001000nM | Q16539 | MITOGEN-ACTIVATED PROTEIN KINASE 14 | CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccccc4SCCO)n3c2)n(-c2ccc(O)c(Cl)c2)n1 | 700.29 | 7.7958 | 129.6 | 10 | 48 | 4 | 10 | 0.106688 |
2yit | 2.2 | 2,011 | YIT | A | 600 | ic50 | = | 0.29 | nM | -9.537602 | MOAD | ic50=0.29nM | O96017 | SERINE/THREONINE-PROTEIN KINASE CHK2 | CCC/C(=N\NC(N)=[NH2+])c1ccc(NC(=O)c2cc3cc(OC)ccc3[nH]2)cc1 | 393.471 | 1.5964 | 130.12 | 7 | 29 | 5 | 3 | 0.237021 |
2yiw | 2.0 | 2,011 | YIW | A | 1353 | kd | = | 0.4 | nM | -9.39794 | BindingDB | Kd=0.400000nM | Q16539 | MITOGEN-ACTIVATED PROTEIN KINASE 14 | CC(C)c1nnc2ccc(Sc3ccccc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)cn12 | 539.709 | 6.8088 | 89.14 | 7 | 39 | 2 | 7 | 0.237189 |
2yix | 2.3 | 2,011 | YIX | A | 1355 | kd | = | 3.3 | nM | -8.481486 | MOAD | Kd=3.3nM | Q16539 | MITOGEN-ACTIVATED PROTEIN KINASE 14 | CCNC(=O)NCc1ccccc1Sc1ccc2nnc(C(C)C)n2c1 | 369.494 | 3.823 | 71.32 | 6 | 26 | 2 | 5 | 0.692779 |
2yja | 1.82 | 2,011 | EST | B | 1550 | 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 |
2yje | 3.1 | 2,011 | LAB | A | 376 | ic50 | = | 8,470 | nM | -5.072117 | BindingDB | IC50=8470nM | P68135 | ACTIN, ALPHA SKELETAL MUSCLE | 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 |
2yje | 3.1 | 2,011 | LAB | B | 376 | ic50 | = | 8,470 | nM | -5.072117 | BindingDB | IC50=8470nM | P68135 | ACTIN, ALPHA SKELETAL MUSCLE | 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 |
2yje | 3.1 | 2,011 | LAB | C | 376 | ic50 | = | 8,470 | nM | -5.072117 | BindingDB | IC50=8470nM | P68135,P68135 | ACTIN, ALPHA SKELETAL MUSCLE,ACTIN, ALPHA SKELETAL MUSCLE | 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 |
2yjf | 3.5 | 2,011 | LAB | A | 1376 | ic50 | = | 8,470 | nM | -5.072117 | BindingDB | IC50=8470nM | P68135 | ACTIN, ALPHA SKELETAL MUSCLE | 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 |
2yjf | 3.5 | 2,011 | LAB | C | 1376 | ic50 | = | 8,470 | nM | -5.072117 | BindingDB | IC50=8470nM | P68135,P68135 | ACTIN, ALPHA SKELETAL MUSCLE,ACTIN, ALPHA SKELETAL MUSCLE | 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 |
2yjp | 2.26 | 2,011 | CYS | A | 350 | kd | = | 21 | nM | -7.677781 | MOAD | Kd=21.0nM | Q5F5B5 | PUTATIVE ABC TRANSPORTER, PERIPLASMIC BINDING PROTEIN, AMINO ACID | [NH3+][C@@H](CS)C(=O)[O-] | 121.161 | -2.7234 | 67.77 | 2 | 7 | 2 | 3 | 0.389598 |
2yjp | 2.26 | 2,011 | CYS | C | 350 | kd | = | 21 | nM | -7.677781 | MOAD | Kd=21.0nM | Q5F5B5 | PUTATIVE ABC TRANSPORTER, PERIPLASMIC BINDING PROTEIN, AMINO ACID | [NH3+][C@@H](CS)C(=O)[O-] | 121.161 | -2.7234 | 67.77 | 2 | 7 | 2 | 3 | 0.389598 |
2yjp | 2.26 | 2,011 | CYS | B | 350 | kd | = | 21 | nM | -7.677781 | MOAD | Kd=21.0nM | Q5F5B5 | PUTATIVE ABC TRANSPORTER, PERIPLASMIC BINDING PROTEIN, AMINO ACID | [NH3+][C@@H](CS)C(=O)[O-] | 121.161 | -2.7234 | 67.77 | 2 | 7 | 2 | 3 | 0.389598 |
2yk1 | 1.85 | 2,011 | NCT | H | 300 | kd | = | 7.4 | nM | -8.130768 | MOAD | Kd=7.4nM | null | null | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
2yki | 1.67 | 2,011 | YKI | A | 1224 | kd | = | 0.35 | nM | -9.455932 | MOAD | Kd=0.35nM | P07900 | HEAT SHOCK PROTEIN HSP 90-ALPHA | O=C(N[C@@H]1c2ccccc2-c2c(-c3nc4ccncc4[nH]3)cccc21)c1ccnc2[nH]ccc12 | 442.482 | 5.001 | 99.35 | 3 | 34 | 3 | 4 | 0.359071 |
2ylo | 2.5 | 2,011 | TES | A | 1920 | ki | = | 3.2 | nM | -8.49485 | BindingDB | IC50=2.7nM,Ki=3.2nM,EC50=1.1nM | P10275 | ANDROGEN RECEPTOR | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | 288.431 | 3.8792 | 37.3 | 0 | 21 | 1 | 2 | 0.73423 |
2ylo | 2.5 | 2,011 | YLO | A | 1922 | ic50 | = | 13,100 | nM | -4.882729 | BindingDB | IC50=13100nM | P10275 | ANDROGEN RECEPTOR | Cc1ccc(OCCn2c(SCCOc3ccccc3)nc3ccccc32)cc1 | 404.535 | 5.59482 | 36.28 | 9 | 29 | 0 | 5 | 0.268911 |
2ylp | 2.3 | 2,011 | TES | A | 1921 | ki | = | 3.2 | nM | -8.49485 | BindingDB | IC50=2.7nM,Ki=3.2nM,EC50=1.1nM | P10275 | ANDROGEN RECEPTOR | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | 288.431 | 3.8792 | 37.3 | 0 | 21 | 1 | 2 | 0.73423 |
2ylq | 2.4 | 2,011 | YLQ | A | 1922 | ic50 | >= | 10,000 | nM | -5 | BindingDB | IC50=>10000nM | P10275 | ANDROGEN RECEPTOR | Cc1ccc(OCCn2c(SCCC(=O)[O-])nc3ccccc32)cc1 | 355.439 | 2.65582 | 67.18 | 8 | 25 | 0 | 6 | 0.581265 |
2ylq | 2.4 | 2,011 | TES | A | 1921 | ki | = | 3.2 | nM | -8.49485 | BindingDB | IC50=2.7nM,Ki=3.2nM,EC50=1.1nM | P10275 | ANDROGEN RECEPTOR | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | 288.431 | 3.8792 | 37.3 | 0 | 21 | 1 | 2 | 0.73423 |
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