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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5o6j | 1.45 | 2,018 | 9M8 | B | 2006 | ic50 | = | 4.6 | nM | -8.337242 | MOAD | ic50=4.6nM | P30419 | Glycylpeptide N-tetradecanoyltransferase 1 | Cc1nn(C)c(C)c1CCOc1c(F)cccc1-c1ccc2c(c1)c(C[NH+](C)C)nn2C | 436.555 | 2.99574 | 49.31 | 7 | 32 | 1 | 5 | 0.484633 |
5o6o | 1.45 | 2,018 | 9MB | A | 304 | ki | = | 58 | nM | -7.236572 | MOAD | Ki=58.0nM | Q9BPX1 | 17-beta-hydroxysteroid dehydrogenase 14 | Oc1cc(Oc2cccc(-c3cccc(O)c3F)n2)ccc1F | 315.275 | 4.2303 | 62.58 | 3 | 23 | 2 | 4 | 0.759009 |
5o6x | 1.35 | 2,018 | 9MK | A | 304 | ki | = | 6 | nM | -8.221849 | MOAD | Ki=6.0nM | Q9BPX1 | 17-beta-hydroxysteroid dehydrogenase 14 | Cc1ccc2nc(C(=O)c3ccc(F)c(O)c3)ccc2c1 | 281.286 | 3.61892 | 50.19 | 2 | 21 | 1 | 3 | 0.729813 |
5o6y | 2.498 | 2,018 | 5YA | A | 304 | ki | = | 66,000 | nM | -4.180456 | BindingDB | IC50=132000nM,Ki=66000nM | Q81EK9,Q81EK9 | Peptidoglycan N-acetylglucosamine deacetylase,Peptidoglycan N-acetylglucosamine deacetylase | O=C(NO)c1ccc(-c2cccc3ccccc23)cc1 | 263.296 | 3.6258 | 49.33 | 2 | 20 | 2 | 2 | 0.547672 |
5o6y | 2.498 | 2,018 | 5YA | B | 302 | ki | = | 66,000 | nM | -4.180456 | BindingDB | IC50=132000nM,Ki=66000nM | Q81EK9,Q81EK9 | Peptidoglycan N-acetylglucosamine deacetylase,Peptidoglycan N-acetylglucosamine deacetylase | O=C(NO)c1ccc(-c2cccc3ccccc23)cc1 | 263.296 | 3.6258 | 49.33 | 2 | 20 | 2 | 2 | 0.547672 |
5o6y | 2.498 | 2,018 | 5YA | C | 305 | ki | = | 66,000 | nM | -4.180456 | BindingDB | IC50=132000nM,Ki=66000nM | Q81EK9 | Peptidoglycan N-acetylglucosamine deacetylase | O=C(NO)c1ccc(-c2cccc3ccccc23)cc1 | 263.296 | 3.6258 | 49.33 | 2 | 20 | 2 | 2 | 0.547672 |
5o6y | 2.498 | 2,018 | 5YA | D | 302 | ki | = | 66,000 | nM | -4.180456 | BindingDB | IC50=132000nM,Ki=66000nM | Q81EK9,Q81EK9 | Peptidoglycan N-acetylglucosamine deacetylase,Peptidoglycan N-acetylglucosamine deacetylase | O=C(NO)c1ccc(-c2cccc3ccccc23)cc1 | 263.296 | 3.6258 | 49.33 | 2 | 20 | 2 | 2 | 0.547672 |
5o6z | 1.57 | 2,018 | 9ME | A | 304 | ki | = | 12 | nM | -7.920819 | MOAD | Ki=12.0nM | Q9BPX1 | 17-beta-hydroxysteroid dehydrogenase 14 | O=C(c1ccc(F)c(O)c1)c1ccc2ccccc2n1 | 267.259 | 3.3105 | 50.19 | 2 | 20 | 1 | 3 | 0.724572 |
5o72 | 1.91 | 2,018 | 9MH | A | 303 | ki | = | 23 | nM | -7.638272 | MOAD | Ki=23.0nM | Q9BPX1 | 17-beta-hydroxysteroid dehydrogenase 14 | [NH3+]CC(=O)Nc1ccc2ccc(C(=O)c3ccc(F)c(O)c3)nc2c1 | 340.334 | 1.4909 | 106.93 | 4 | 25 | 3 | 4 | 0.625519 |
5o7c | 1.6 | 2,018 | 9N2 | A | 304 | ki | = | 9 | nM | -8.045757 | MOAD | Ki=9.0nM | Q9BPX1 | 17-beta-hydroxysteroid dehydrogenase 14 | N#Cc1ccc2ccc(C(=O)c3ccc(F)c(O)c3)nc2c1 | 292.269 | 3.18218 | 73.98 | 2 | 22 | 1 | 4 | 0.736067 |
5o7e | 1.87 | 2,018 | 9NB | A | 803 | ic50 | = | 0.017 | uM | -7.769551 | MOAD | ic50=0.017uM | Q46085 | ColH protein | CC(=O)c1ccc(NC(=O)CS)cc1 | 209.27 | 1.7575 | 46.17 | 3 | 14 | 2 | 3 | 0.588275 |
5o7i | 2.38 | 2,018 | 9N8 | A | 501 | ic50 | = | 3,000 | nM | -5.522879 | BindingDB | IC50=3000nM | Q13164 | Mitogen-activated protein kinase 7 | O=C(Nc1cccnc1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1 | 388.196 | 3.7946 | 74.85 | 4 | 24 | 2 | 3 | 0.668177 |
5o83 | 2.9 | 2,017 | 9NQ | A | 1101 | ic50 | = | 101 | nM | -6.995679 | BindingDB | IC50=101nM | O35904 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1 | 450.465 | 2.8845 | 83.48 | 5 | 32 | 1 | 7 | 0.750067 |
5o87 | 2.2 | 2,018 | NCT | A | 601 | ki | = | 598 | nM | -6.223299 | BindingDB | Ki=598nM | Q8WSF8,Q8WSF8 | Soluble acetylcholine receptor,Soluble acetylcholine receptor | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
5o87 | 2.2 | 2,018 | NCT | B | 601 | ki | = | 598 | nM | -6.223299 | BindingDB | Ki=598nM | Q8WSF8,Q8WSF8 | Soluble acetylcholine receptor,Soluble acetylcholine receptor | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
5o87 | 2.2 | 2,018 | NCT | C | 601 | ki | = | 598 | nM | -6.223299 | BindingDB | Ki=598nM | Q8WSF8,Q8WSF8 | Soluble acetylcholine receptor,Soluble acetylcholine receptor | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
5o87 | 2.2 | 2,018 | NCT | D | 601 | ki | = | 598 | nM | -6.223299 | BindingDB | Ki=598nM | Q8WSF8,Q8WSF8 | Soluble acetylcholine receptor,Soluble acetylcholine receptor | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
5o87 | 2.2 | 2,018 | NCT | E | 601 | ki | = | 598 | nM | -6.223299 | BindingDB | Ki=598nM | Q8WSF8,Q8WSF8 | Soluble acetylcholine receptor,Soluble acetylcholine receptor | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
5o87 | 2.2 | 2,018 | NCT | F | 601 | ki | = | 598 | nM | -6.223299 | BindingDB | Ki=598nM | Q8WSF8,Q8WSF8 | Soluble acetylcholine receptor,Soluble acetylcholine receptor | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
5o87 | 2.2 | 2,018 | NCT | G | 601 | ki | = | 598 | nM | -6.223299 | BindingDB | Ki=598nM | Q8WSF8,Q8WSF8 | Soluble acetylcholine receptor,Soluble acetylcholine receptor | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
5o87 | 2.2 | 2,018 | NCT | H | 601 | ki | = | 598 | nM | -6.223299 | BindingDB | Ki=598nM | Q8WSF8,Q8WSF8 | Soluble acetylcholine receptor,Soluble acetylcholine receptor | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
5o87 | 2.2 | 2,018 | NCT | I | 601 | ki | = | 598 | nM | -6.223299 | BindingDB | Ki=598nM | Q8WSF8,Q8WSF8 | Soluble acetylcholine receptor,Soluble acetylcholine receptor | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
5o87 | 2.2 | 2,018 | NCT | J | 601 | ki | = | 598 | nM | -6.223299 | BindingDB | Ki=598nM | Q8WSF8,Q8WSF8 | Soluble acetylcholine receptor,Soluble acetylcholine receptor | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
5o96 | 2.3 | 2,017 | SAM | A | 501 | kd | = | 0.000001 | M | -5.850033 | MOAD | Ka=708000.0M^-1 | Q5ZRE6,Q5ZRE6 | Ribosomal RNA small subunit methyltransferase E,Ribosomal RNA small subunit methyltransferase E | C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 399.453 | -3.9737 | 187.08 | 7 | 27 | 4 | 10 | 0.336655 |
5o96 | 2.3 | 2,017 | SAM | B | 501 | kd | = | 0.000001 | M | -5.850033 | MOAD | Ka=708000.0M^-1 | Q5ZRE6,Q5ZRE6,Q5ZRE6 | Ribosomal RNA small subunit methyltransferase E,Ribosomal RNA small subunit methyltransferase E,Ribosomal RNA small subunit methyltransferase E | C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 399.453 | -3.9737 | 187.08 | 7 | 27 | 4 | 10 | 0.336655 |
5o96 | 2.3 | 2,017 | SAM | C | 501 | kd | = | 0.000001 | M | -5.850033 | MOAD | Ka=708000.0M^-1 | Q5ZRE6,Q5ZRE6,Q5ZRE6 | Ribosomal RNA small subunit methyltransferase E,Ribosomal RNA small subunit methyltransferase E,Ribosomal RNA small subunit methyltransferase E | C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 399.453 | -3.9737 | 187.08 | 7 | 27 | 4 | 10 | 0.336655 |
5o96 | 2.3 | 2,017 | SAM | D | 501 | kd | = | 0.000001 | M | -5.850033 | MOAD | Ka=708000.0M^-1 | Q5ZRE6,Q5ZRE6 | Ribosomal RNA small subunit methyltransferase E,Ribosomal RNA small subunit methyltransferase E | C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 399.453 | -3.9737 | 187.08 | 7 | 27 | 4 | 10 | 0.336655 |
5o96 | 2.3 | 2,017 | SAM | E | 501 | kd | = | 0.000001 | M | -5.850033 | MOAD | Ka=708000.0M^-1 | Q5ZRE6,Q5ZRE6 | Ribosomal RNA small subunit methyltransferase E,Ribosomal RNA small subunit methyltransferase E | C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 399.453 | -3.9737 | 187.08 | 7 | 27 | 4 | 10 | 0.336655 |
5o96 | 2.3 | 2,017 | SAM | F | 501 | kd | = | 0.000001 | M | -5.850033 | MOAD | Ka=708000.0M^-1 | Q5ZRE6,Q5ZRE6 | Ribosomal RNA small subunit methyltransferase E,Ribosomal RNA small subunit methyltransferase E | C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 399.453 | -3.9737 | 187.08 | 7 | 27 | 4 | 10 | 0.336655 |
5o96 | 2.3 | 2,017 | SAM | G | 501 | kd | = | 0.000001 | M | -5.850033 | MOAD | Ka=708000.0M^-1 | Q5ZRE6,Q5ZRE6,Q5ZRE6 | Ribosomal RNA small subunit methyltransferase E,Ribosomal RNA small subunit methyltransferase E,Ribosomal RNA small subunit methyltransferase E | C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 399.453 | -3.9737 | 187.08 | 7 | 27 | 4 | 10 | 0.336655 |
5o96 | 2.3 | 2,017 | SAM | H | 501 | kd | = | 0.000001 | M | -5.850033 | MOAD | Ka=708000.0M^-1 | Q5ZRE6,Q5ZRE6 | Ribosomal RNA small subunit methyltransferase E,Ribosomal RNA small subunit methyltransferase E | C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 399.453 | -3.9737 | 187.08 | 7 | 27 | 4 | 10 | 0.336655 |
5o97 | 1.3 | 2,018 | 9OE | A | 201 | ic50 | = | 22,000 | nM | -4.657577 | BindingDB | IC50=22000nM | O60885 | Bromodomain-containing protein 4 | COc1cc(/C=C2\SC(=O)N=C2N)ccc1O | 250.279 | 1.9657 | 84.91 | 2 | 17 | 2 | 5 | 0.83772 |
5o9o | 1.9 | 2,018 | 9PB | A | 601 | kd | = | 13 | uM | -4.886057 | MOAD | Kd=13.0uM | Q06135 | 1,3-beta-glucanosyltransferase GAS2 | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](n4cc(COCc5ccc6ccccc6c5)nn4)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | 725.701 | -4.2311 | 288.39 | 12 | 51 | 10 | 19 | 0.084626 |
5o9p | 1.75 | 2,018 | 9P8 | A | 601 | kd | = | 8.06 | uM | -5.093665 | MOAD | Kd=8.06uM | Q06135 | 1,3-beta-glucanosyltransferase GAS2 | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](n4cc(COCc5ccccn5)nn4)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | 676.629 | -5.9893 | 301.28 | 12 | 47 | 10 | 20 | 0.100023 |
5o9q | 1.4 | 2,018 | 9PH | A | 604 | kd | = | 6.2 | uM | -5.207608 | MOAD | Kd=6.2uM | Q06135 | 1,3-beta-glucanosyltransferase GAS2 | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](n4cc(COCc5ccccc5)nn4)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | 675.641 | -5.3843 | 288.39 | 12 | 47 | 10 | 19 | 0.100431 |
5o9r | 1.7 | 2,018 | 9PK | A | 604 | kd | = | 4.09 | uM | -5.388277 | MOAD | Kd=4.09uM | Q06135 | 1,3-beta-glucanosyltransferase GAS2 | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](n4cc(COCc5cccs5)nn4)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | 681.67 | -5.3228 | 288.39 | 12 | 46 | 10 | 20 | 0.100048 |
5o9y | 1.57 | 2,018 | 9PN | A | 601 | kd | = | 4.6 | uM | -5.337242 | MOAD | Kd=4.6uM | Q06135 | 1,3-beta-glucanosyltransferase GAS2 | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](n4cc(CCC[n+]5ccccc5)nn4)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | 675.665 | -6.1808 | 283.04 | 12 | 47 | 10 | 18 | 0.093677 |
5oa2 | 2.15 | 2,018 | 9PW | C | 604 | kd | = | 9.8 | uM | -5.008774 | MOAD | Kd=9.8uM | Q06135 | 1,3-beta-glucanosyltransferase GAS2 | O=[N+]([O-])c1ccc(COCc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H]3O)nn2)cc1 | 720.638 | -5.4761 | 331.53 | 13 | 50 | 10 | 21 | 0.068127 |
5oa6 | 1.94 | 2,018 | 9PT | A | 601 | kd | = | 3.1 | uM | -5.508638 | MOAD | Kd=3.1uM | Q06135 | 1,3-beta-glucanosyltransferase GAS2 | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](n4cc(CCC[n+]5cccc6ccccc65)nn4)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | 725.725 | -5.0276 | 283.04 | 12 | 51 | 10 | 18 | 0.078243 |
5oai | 2.0 | 2,019 | B5K | A | 201 | ki | = | 0.1 | uM | -7 | MOAD | Ki=0.1uM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | CC(C)(C)NC(=O)[C@@H](c1c(C(=O)[O-])[nH]c2cc(Cl)ccc12)N(C=O)Cc1cc(F)c(F)c(F)c1 | 494.877 | 3.2165 | 105.33 | 7 | 34 | 2 | 4 | 0.388417 |
5oam | NMR | 2,017 | TA1 | B | 601 | ec50 | = | 520 | nM | -6.283997 | BindingDB | EC50=520nM | P02554 | Tubulin beta chain | CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O | 853.918 | 3.7357 | 221.29 | 10 | 62 | 4 | 14 | 0.129786 |
5oax | 1.2 | 2,018 | 9Q5 | A | 301 | kd | = | 27 | nM | -7.568636 | MOAD | Kd=27.0nM | P17931 | Galectin-3 | O=c1oc2ccc(F)c(F)c2cc1CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@@H]1O | 697.641 | 0.2065 | 209.99 | 9 | 48 | 6 | 15 | 0.129284 |
5obr | 2.62 | 2,017 | 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 |
5oc8 | 1.56 | 2,018 | 9QW | A | 201 | ki | = | 0.21 | nM | -9.677781 | BindingDB | IC50=0.23nM,Ki=0.210000nM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2)N(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1 | 555.422 | 4.6935 | 104.37 | 6 | 38 | 0 | 9 | 0.340005 |
5oci | 1.62 | 2,018 | 9R8 | A | 301 | kd | = | 9 | nM | -8.045757 | MOAD | Kd=9.0nM | P07900 | Heat shock protein HSP 90-alpha | Cc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)c4ccc(N5CCOCC5)cc4)cc23)c1 | 456.546 | 4.28092 | 81.69 | 5 | 34 | 2 | 5 | 0.468498 |
5ocu | NMR | 2,017 | TA1 | B | 601 | ec50 | = | 520 | nM | -6.283997 | BindingDB | EC50=520nM | P02554 | Tubulin beta chain | CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O | 853.918 | 3.7357 | 221.29 | 10 | 62 | 4 | 14 | 0.129786 |
5od2 | 1.98 | 2,018 | 5ID | A | 502 | ki | = | 0.74 | mM | -3.130768 | MOAD | Ki=0.74mM | Q58999 | Bifunctional ADP-specific glucokinase/phosphofructokinase | Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 392.153 | -0.7704 | 126.65 | 2 | 20 | 4 | 8 | 0.494695 |
5od2 | 1.98 | 2,018 | 5ID | B | 502 | ki | = | 0.74 | mM | -3.130768 | MOAD | Ki=0.74mM | Q58999 | Bifunctional ADP-specific glucokinase/phosphofructokinase | Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 392.153 | -0.7704 | 126.65 | 2 | 20 | 4 | 8 | 0.494695 |
5od2 | 1.98 | 2,018 | 5ID | C | 502 | ki | = | 0.74 | mM | -3.130768 | MOAD | Ki=0.74mM | Q58999 | Bifunctional ADP-specific glucokinase/phosphofructokinase | Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 392.153 | -0.7704 | 126.65 | 2 | 20 | 4 | 8 | 0.494695 |
5odu | 1.56 | 2,017 | AMG | A | 201 | ic50 | = | 0.52 | mM | -3.283997 | MOAD | ic50=0.52mM | Q7N561 | PllA | CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
5odu | 1.56 | 2,017 | AMG | B | 201 | ic50 | = | 0.52 | mM | -3.283997 | MOAD | ic50=0.52mM | Q7N561 | PllA | CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
5odu | 1.56 | 2,017 | AMG | C | 201 | ic50 | = | 0.52 | mM | -3.283997 | MOAD | ic50=0.52mM | Q7N561,Q7N561 | PllA,PllA | CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
5odu | 1.56 | 2,017 | AMG | D | 201 | ic50 | = | 0.52 | mM | -3.283997 | MOAD | ic50=0.52mM | Q7N561 | PllA | CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
5odu | 1.56 | 2,017 | AMG | E | 201 | ic50 | = | 0.52 | mM | -3.283997 | MOAD | ic50=0.52mM | Q7N561 | PllA | CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
5odu | 1.56 | 2,017 | AMG | F | 201 | ic50 | = | 0.52 | mM | -3.283997 | MOAD | ic50=0.52mM | Q7N561 | PllA | CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
5odu | 1.56 | 2,017 | AMG | G | 201 | ic50 | = | 0.52 | mM | -3.283997 | MOAD | ic50=0.52mM | Q7N561 | PllA | CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
5odu | 1.56 | 2,017 | AMG | H | 201 | ic50 | = | 0.52 | mM | -3.283997 | MOAD | ic50=0.52mM | Q7N561 | PllA | CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
5odx | 1.82 | 2,018 | 9RZ | A | 301 | kd | = | 195 | nM | -6.709965 | MOAD | Kd=195.0nM | P07900 | Heat shock protein HSP 90-alpha | CO[C@H]1CCCN(C(=O)c2n[nH]c3cc(O)c(C(=O)N(C)c4ccc(N5CCOCC5)cc4)cc23)C1 | 493.564 | 2.6327 | 111.23 | 5 | 36 | 2 | 7 | 0.56211 |
5ody | 1.149 | 2,018 | 9SK | A | 301 | kd | = | 4 | nM | -8.39794 | MOAD | Kd=4.0nM | P17931 | Galectin-3 | O=c1oc2ccc(F)c(F)c2cc1CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)[C@@H]1O | 733.621 | 0.4847 | 209.99 | 9 | 50 | 6 | 15 | 0.078627 |
5oei | 1.78 | 2,017 | OOG | A | 401 | kd | = | 1.6 | uM | -5.79588 | MOAD | Kd=1.6uM | Q6N193 | Uncharacterized protein family UPF0065:Tat pathway signal | O=C([O-])CCCC(=O)C(=O)[O-] | 158.109 | -2.7744 | 97.33 | 5 | 11 | 0 | 5 | 0.40308 |
5oel | 2.2 | 2,018 | 1W6 | A | 502 | kd | = | 5.4 | uM | -5.267606 | MOAD | Kd=5.4uM | P9WJF1 | Decaprenylphosphoryl-beta-D-ribose oxidase | CCOC(=O)NC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1 | 375.431 | 3.4964 | 97.39 | 4 | 25 | 2 | 7 | 0.727336 |
5oel | 2.2 | 2,018 | 1W6 | B | 502 | kd | = | 5.4 | uM | -5.267606 | MOAD | Kd=5.4uM | P9WJF1 | Decaprenylphosphoryl-beta-D-ribose oxidase | CCOC(=O)NC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1 | 375.431 | 3.4964 | 97.39 | 4 | 25 | 2 | 7 | 0.727336 |
5oeq | 2.25 | 2,018 | P95 | A | 502 | ic50 | >= | 10,000 | nM | -5 | BindingDB | IC50=>10000nM | P9WJF1 | Decaprenylphosphoryl-beta-D-ribose oxidase | O=C(Nc1sccc1C(=O)Nc1ncccn1)c1nc2cnccc2s1 | 382.43 | 3.0474 | 109.76 | 4 | 26 | 2 | 8 | 0.561306 |
5of0 | 1.48 | 2,018 | 9TB | A | 822 | ic50 | = | 2.3 | nM | -8.638272 | BindingDB | IC50=2.3nM | Q04609 | Glutamate carboxypeptidase 2 | O=C([O-])CC[C@H](NC(=O)N[C@@H](CCCC(=O)NCc1ccc(F)cc1)C(=O)[O-])C(=O)[O-] | 438.388 | -3.3215 | 190.62 | 13 | 31 | 3 | 8 | 0.284801 |
5ofi | 2.0 | 2,017 | 9TQ | A | 202 | kd | = | 62.7 | uM | -4.202732 | MOAD | Kd=62.7uM | Q7N561 | PIIA | O=C1C=CC2=C(C1)Oc1cc(O)ccc1[C@H]2c1ccc(NC(=S)NCCO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1C(=O)[O-] | 613.621 | -0.834 | 210.1 | 8 | 43 | 7 | 12 | 0.143155 |
5ofi | 2.0 | 2,017 | 9TQ | B | 202 | kd | = | 62.7 | uM | -4.202732 | MOAD | Kd=62.7uM | Q7N561 | PIIA | O=C1C=CC2=C(C1)Oc1cc(O)ccc1[C@@H]2c1ccc(NC(=S)NCCO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1C(=O)[O-] | 613.621 | -0.834 | 210.1 | 8 | 43 | 7 | 12 | 0.143155 |
5ofi | 2.0 | 2,017 | 9TQ | C | 202 | kd | = | 62.7 | uM | -4.202732 | MOAD | Kd=62.7uM | Q7N561 | PIIA | O=C1C=CC2=C(C1)Oc1cc(O)ccc1[C@H]2c1ccc(NC(=S)NCCO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1C(=O)[O-] | 613.621 | -0.834 | 210.1 | 8 | 43 | 7 | 12 | 0.143155 |
5ofi | 2.0 | 2,017 | 9TQ | D | 202 | kd | = | 62.7 | uM | -4.202732 | MOAD | Kd=62.7uM | Q7N561,Q7N561 | PIIA,PIIA | O=C1C=CC2=C(C1)Oc1cc(O)ccc1[C@H]2c1ccc(NC(=S)NCCO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1C(=O)[O-] | 613.621 | -0.834 | 210.1 | 8 | 43 | 7 | 12 | 0.143155 |
5ofv | 1.5 | 2,017 | 9TZ | A | 401 | kd | = | 26.2 | mM | -1.581699 | MOAD | Kd=26.2mM | O43175 | D-3-phosphoglycerate dehydrogenase | Cc1ccc(F)cc1C(=O)[O-] | 153.132 | 0.49762 | 40.13 | 1 | 11 | 0 | 2 | 0.588906 |
5ofv | 1.5 | 2,017 | 9TZ | B | 401 | kd | = | 26.2 | mM | -1.581699 | MOAD | Kd=26.2mM | O43175 | D-3-phosphoglycerate dehydrogenase | Cc1ccc(F)cc1C(=O)[O-] | 153.132 | 0.49762 | 40.13 | 1 | 11 | 0 | 2 | 0.588906 |
5ofw | 1.5 | 2,017 | 9TW | A | 401 | kd | = | 1.6 | mM | -2.79588 | MOAD | Kd=1.6mM | O43175 | D-3-phosphoglycerate dehydrogenase | NC(=O)c1ccc(F)c(Cl)c1 | 173.574 | 1.578 | 43.09 | 1 | 11 | 1 | 1 | 0.688575 |
5ofw | 1.5 | 2,017 | 9TW | B | 401 | kd | = | 1.6 | mM | -2.79588 | MOAD | Kd=1.6mM | O43175 | D-3-phosphoglycerate dehydrogenase | NC(=O)c1ccc(F)c(Cl)c1 | 173.574 | 1.578 | 43.09 | 1 | 11 | 1 | 1 | 0.688575 |
5ogc | NMR | 2,017 | TA1 | B | 601 | ec50 | = | 520 | nM | -6.283997 | BindingDB | EC50=520nM | P02554 | Tubulin beta chain | CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O | 853.918 | 3.7357 | 221.29 | 10 | 62 | 4 | 14 | 0.129786 |
5ogh | 1.16 | 2,018 | C3P | A | 201 | ki | = | 103,000 | nM | -3.987163 | BindingDB | Ki=103000nM | P61823 | Ribonuclease pancreatic | Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)n1 | 321.182 | -3.71 | 183.02 | 4 | 21 | 3 | 11 | 0.466027 |
5ogj | 1.06 | 2,018 | V90 | A | 308 | kd | = | 130 | nM | -6.886057 | BindingDB | Kd=130nM | Q8N1Q1 | Carbonic anhydrase 13 | NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1 | 412.499 | 3.3605 | 92.42 | 6 | 26 | 3 | 5 | 0.492201 |
5ogj | 1.06 | 2,018 | V90 | B | 308 | kd | = | 130 | nM | -6.886057 | BindingDB | Kd=130nM | Q8N1Q1 | Carbonic anhydrase 13 | NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1 | 412.499 | 3.3605 | 92.42 | 6 | 26 | 3 | 5 | 0.492201 |
5ogo | 0.99 | 2,018 | WWO | A | 302 | kd | = | 6.1 | nM | -8.21467 | BindingDB | Kd=6.1nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NCc2ccccc2)c1F | 424.422 | 1.1294 | 126.56 | 7 | 27 | 3 | 6 | 0.572199 |
5oh1 | 1.7 | 2,018 | EF2 | A | 202 | ki | = | 4,400 | nM | -5.356547 | BindingDB | Ki=4400nM,IC50=7800nM | A4TVL0,A4TVL0 | Cereblon isoform 4,Cereblon isoform 4 | O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5oh1 | 1.7 | 2,018 | EF2 | B | 202 | ki | = | 4,400 | nM | -5.356547 | BindingDB | Ki=4400nM,IC50=7800nM | A4TVL0,A4TVL0 | Cereblon isoform 4,Cereblon isoform 4 | O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5oh4 | 2.3 | 2,018 | 9UZ | A | 202 | ki | = | 28,000 | nM | -4.552842 | BindingDB | Ki=28000nM,IC50=48900nM | A4TVL0,A4TVL0 | Cereblon isoform 4,Cereblon isoform 4 | O=C1CCCC(=O)N1 | 113.116 | -0.1869 | 46.17 | 0 | 8 | 1 | 2 | 0.442525 |
5oh4 | 2.3 | 2,018 | 9UZ | B | 202 | ki | = | 28,000 | nM | -4.552842 | BindingDB | Ki=28000nM,IC50=48900nM | A4TVL0,A4TVL0 | Cereblon isoform 4,Cereblon isoform 4 | O=C1CCCC(=O)N1 | 113.116 | -0.1869 | 46.17 | 0 | 8 | 1 | 2 | 0.442525 |
5oh4 | 2.3 | 2,018 | 9UZ | C | 202 | ki | = | 28,000 | nM | -4.552842 | BindingDB | Ki=28000nM,IC50=48900nM | A4TVL0 | Cereblon isoform 4 | O=C1CCCC(=O)N1 | 113.116 | -0.1869 | 46.17 | 0 | 8 | 1 | 2 | 0.442525 |
5ohj | 1.6 | 2,017 | 9VE | A | 801 | ic50 | = | 0.0378 | nM | -10.422508 | MOAD | ic50=0.0378nM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | CN(C)C(=O)c1cccc(S(=O)(=O)N2CCC[C@H]2C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1 | 728.598 | 5.3991 | 129.39 | 13 | 48 | 0 | 8 | 0.130123 |
5ohj | 1.6 | 2,017 | 9VE | B | 801 | ic50 | = | 0.0378 | nM | -10.422508 | MOAD | ic50=0.0378nM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | CN(C)C(=O)c1cccc(S(=O)(=O)N2CCC[C@H]2C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1 | 728.598 | 5.3991 | 129.39 | 13 | 48 | 0 | 8 | 0.130123 |
5oi2 | 2.2 | 2,018 | 9VN | A | 305 | ic50 | = | 0.17 | uM | -6.769551 | MOAD | ic50=0.17uM | P03366 | Integrase | Cc1sc(-c2ccncc2)c(C2=CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)[O-] | 412.575 | 5.31812 | 62.25 | 5 | 29 | 0 | 5 | 0.666824 |
5oi5 | 2.4 | 2,018 | 9VK | A | 501 | ic50 | = | 0.19 | uM | -6.721246 | MOAD | ic50=0.19uM | P03366 | Integrase | Cc1sc(-c2ccccn2)c(C2=CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)[O-] | 412.575 | 5.31812 | 62.25 | 5 | 29 | 0 | 5 | 0.666824 |
5oi8 | 2.35 | 2,018 | 9VN | A | 302 | ic50 | = | 0.21 | uM | -6.677781 | MOAD | ic50=0.21uM | P03366 | Pol protein | Cc1sc(-c2ccncc2)c(C2=CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)[O-] | 412.575 | 5.31812 | 62.25 | 5 | 29 | 0 | 5 | 0.666824 |
5oia | 2.2 | 2,018 | 9VK | A | 303 | ic50 | = | 0.17 | uM | -6.769551 | MOAD | ic50=0.17uM | P03366 | Pol protein | Cc1sc(-c2ccccn2)c(C2=CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)[O-] | 412.575 | 5.31812 | 62.25 | 5 | 29 | 0 | 5 | 0.666824 |
5oic | 1.87 | 2,018 | 9VQ | A | 302 | ic50 | < | 1 | mM | -3 | MOAD | ic50<1.0mM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | OCc1ccc(Cn2cccn2)cc1 | 188.23 | 1.4237 | 38.05 | 3 | 14 | 1 | 3 | 0.790726 |
5oif | 2.03 | 2,018 | 9W5 | A | 302 | ic50 | = | 500 | uM | -3.30103 | MOAD | ic50=500.0uM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | Cc1cc(N)n(Cc2ccccc2)n1 | 187.246 | 1.82202 | 43.84 | 2 | 14 | 1 | 3 | 0.778962 |
5oif | 2.03 | 2,018 | 9W5 | B | 302 | ic50 | = | 500 | uM | -3.30103 | MOAD | ic50=500.0uM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | Cc1cc(N)n(Cc2ccccc2)n1 | 187.246 | 1.82202 | 43.84 | 2 | 14 | 1 | 3 | 0.778962 |
5oim | 1.91 | 2,018 | 9VZ | A | 301 | ic50 | = | 790 | uM | -3.102373 | MOAD | ic50=790.0uM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | CCOC(=O)[C@@H]1CCc2nc(C)sc2C1 | 225.313 | 2.11952 | 39.19 | 2 | 15 | 0 | 4 | 0.723666 |
5oip | 1.71 | 2,018 | 9WE | A | 302 | ic50 | = | 79 | uM | -4.102373 | MOAD | ic50=79.0uM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | O=C(NCc1cccnc1)NC1CCN(c2ncccn2)CC1 | 312.377 | 1.3398 | 83.04 | 4 | 23 | 2 | 5 | 0.889977 |
5oir | 1.97 | 2,018 | 9W8 | A | 302 | kd | = | 6.3 | uM | -5.200659 | MOAD | Kd=6.3uM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | Cc1cc(=O)c(C2CCN(c3ncccn3)CC2)c(C)[nH]1 | 284.363 | 2.16574 | 61.88 | 2 | 21 | 1 | 4 | 0.917744 |
5ois | 2.24 | 2,018 | 9WK | B | 301 | ic50 | = | 500 | nM | -6.30103 | MOAD | ic50=500.0nM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | Cc1cc(N)n(Cc2ccc(C(=O)NCc3ccc(F)cc3Cl)cc2)n1 | 372.831 | 3.54452 | 72.94 | 5 | 26 | 2 | 4 | 0.719009 |
5ois | 2.24 | 2,018 | 9WK | D | 301 | ic50 | = | 500 | nM | -6.30103 | MOAD | ic50=500.0nM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | Cc1cc(N)n(Cc2ccc(C(=O)NCc3ccc(F)cc3Cl)cc2)n1 | 372.831 | 3.54452 | 72.94 | 5 | 26 | 2 | 4 | 0.719009 |
5ois | 2.24 | 2,018 | 9WK | F | 301 | ic50 | = | 500 | nM | -6.30103 | MOAD | ic50=500.0nM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | Cc1cc(N)n(Cc2ccc(C(=O)NCc3ccc(F)cc3Cl)cc2)n1 | 372.831 | 3.54452 | 72.94 | 5 | 26 | 2 | 4 | 0.719009 |
5ois | 2.24 | 2,018 | 9WK | H | 301 | ic50 | = | 500 | nM | -6.30103 | MOAD | ic50=500.0nM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | Cc1cc(N)n(Cc2ccc(C(=O)NCc3ccc(F)cc3Cl)cc2)n1 | 372.831 | 3.54452 | 72.94 | 5 | 26 | 2 | 4 | 0.719009 |
5oje | 1.579 | 2,018 | VSK | A | 401 | ki | = | 6.1 | uM | -5.21467 | MOAD | Ki=6.1uM | P11838 | Endothiapepsin | Cc1cc(C)c(CCNC(=O)[C@@H]([NH3+])Cc2c[nH]c3ccccc23)c(C)c1 | 350.486 | 2.60506 | 72.53 | 6 | 26 | 3 | 1 | 0.628124 |
5okt | 2.13 | 2,018 | 9XK | A | 301 | ic50 | = | 317 | nM | -6.498941 | MOAD | ic50=317.0nM | P48730 | Casein kinase I isoform delta | Cc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3-c3ccccc3)SCC4)sc2c1 | 466.613 | 4.52962 | 76.88 | 5 | 31 | 1 | 8 | 0.344005 |
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