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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4gyw | 1.7 | 2,012 | UDP | C | 1101 | ic50 | = | 1,800 | nM | -5.744727 | BindingDB | IC50=1800nM | O15294,P68400 | UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit,Casein kinase II subunit alpha | O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 401.137 | -4.5139 | 226.33 | 6 | 25 | 3 | 13 | 0.383169 |
4gz3 | 1.9 | 2,012 | UDP | A | 1101 | ic50 | = | 1,800 | nM | -5.744727 | BindingDB | IC50=1800nM | O15294,P68400 | UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit,Casein kinase II subunit alpha | O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 401.137 | -4.5139 | 226.33 | 6 | 25 | 3 | 13 | 0.383169 |
4gz3 | 1.9 | 2,012 | UDP | C | 1101 | ic50 | = | 1,800 | nM | -5.744727 | BindingDB | IC50=1800nM | O15294,P68400 | UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit,Casein kinase II subunit alpha | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 401.137 | -4.5139 | 226.33 | 6 | 25 | 3 | 13 | 0.383169 |
4gzp | 2.3 | 2,012 | G39 | A | 512 | ki | = | 14.3 | nM | -7.844664 | MOAD | Ki=14.3nM | K7N5N3 | Neuraminidase | CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O | 284.356 | -1.2446 | 106.1 | 6 | 20 | 2 | 4 | 0.635667 |
4gzt | 2.19 | 2,012 | G39 | A | 501 | ki | = | 17 | nM | -7.769551 | MOAD | Ki=17.0nM | K7N5N3 | neuraminidase | CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O | 284.356 | -1.2446 | 106.1 | 6 | 20 | 2 | 4 | 0.635667 |
4gzt | 2.19 | 2,012 | G39 | B | 501 | ki | = | 17 | nM | -7.769551 | MOAD | Ki=17.0nM | K7N5N3 | neuraminidase | CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O | 284.356 | -1.2446 | 106.1 | 6 | 20 | 2 | 4 | 0.635667 |
4gzt | 2.19 | 2,012 | G39 | C | 501 | ki | = | 17 | nM | -7.769551 | MOAD | Ki=17.0nM | K7N5N3 | neuraminidase | CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O | 284.356 | -1.2446 | 106.1 | 6 | 20 | 2 | 4 | 0.635667 |
4gzt | 2.19 | 2,012 | G39 | D | 501 | ki | = | 17 | nM | -7.769551 | MOAD | Ki=17.0nM | K7N5N3 | neuraminidase | CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O | 284.356 | -1.2446 | 106.1 | 6 | 20 | 2 | 4 | 0.635667 |
4h1e | 1.9 | 2,012 | 10J | A | 501 | ki | = | 3 | nM | -8.522879 | MOAD | Ki=3.0nM | P56817 | Beta-secretase 1 | CN1C(=[NH2+])N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(C(=O)c3ccccc3)C[C@H]2C1=O | 456.551 | 1.43098 | 102.03 | 3 | 33 | 2 | 4 | 0.622515 |
4h1e | 1.9 | 2,012 | 10J | B | 501 | ki | = | 3 | nM | -8.522879 | MOAD | Ki=3.0nM | P56817 | Beta-secretase 1 | CN1C(=[NH2+])N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(C(=O)c3ccccc3)C[C@H]2C1=O | 456.551 | 1.43098 | 102.03 | 3 | 33 | 2 | 4 | 0.622515 |
4h1j | 2.0 | 2,012 | 0YH | A | 701 | ic50 | = | 1,200 | nM | -5.920819 | MOAD | ic50=1200.0nM | Q14289 | Protein-tyrosine kinase 2-beta | COc1ccc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)[nH]n2)c(C)c1 | 458.566 | 5.82934 | 96.86 | 5 | 34 | 3 | 5 | 0.350502 |
4h1m | 1.99 | 2,012 | 0YJ | A | 701 | ic50 | = | 78 | nM | -7.107905 | MOAD | ic50=78.0nM | Q14289 | Protein-tyrosine kinase 2-beta | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3cc(C(=O)NC(C)C)[nH]c23)cc1 | 472.593 | 5.74172 | 103.84 | 5 | 35 | 4 | 4 | 0.297593 |
4h2e | 2.902 | 2,013 | 0Y3 | B | 306 | ic50 | = | 38 | nM | -7.420216 | BindingDB | IC50=38nM | P14780,P14780 | Matrix metalloproteinase-9,Matrix metalloproteinase-9 | CC(C)ON([C@H](CCNC(=O)CCCNC(=O)c1cccc(C(=O)NCCCC(=O)NCC[C@H](C(=O)NO)N(OC(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1 | 1,115.298 | 4.863 | 308.28 | 30 | 78 | 8 | 14 | 0.017309 |
4h3f | 1.7 | 2,012 | 10O | A | 502 | ki | = | 1 | nM | -9 | MOAD | Ki=1.0nM | P56817 | Beta-secretase 1 | COc1cccc(N2C[C@H]3C(=O)N(C)C(=[NH2+])N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)n1 | 459.555 | 1.19878 | 107.08 | 4 | 33 | 2 | 6 | 0.60724 |
4h3f | 1.7 | 2,012 | 10O | B | 503 | ki | = | 1 | nM | -9 | MOAD | Ki=1.0nM | P56817 | Beta-secretase 1 | COc1cccc(N2C[C@H]3C(=O)N(C)C(=[NH2+])N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)n1 | 459.555 | 1.19878 | 107.08 | 4 | 33 | 2 | 6 | 0.60724 |
4h3g | 1.85 | 2,012 | 10Q | A | 502 | ki | = | 6 | nM | -8.221849 | MOAD | Ki=6.0nM | P56817 | Beta-secretase 1 | CN1C(=[NH2+])N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ncccc3C#N)C[C@H]2C1=O | 454.539 | 1.06186 | 121.64 | 3 | 33 | 2 | 6 | 0.61042 |
4h3g | 1.85 | 2,012 | 10Q | B | 503 | ki | = | 6 | nM | -8.221849 | MOAD | Ki=6.0nM | P56817 | Beta-secretase 1 | CN1C(=[NH2+])N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ncccc3C#N)C[C@H]2C1=O | 454.539 | 1.06186 | 121.64 | 3 | 33 | 2 | 6 | 0.61042 |
4h3i | 1.96 | 2,012 | 10V | A | 502 | ki | = | 3 | nM | -8.522879 | MOAD | Ki=3.0nM | P56817 | Beta-secretase 1 | COc1cccnc1N1C[C@H]2C(=O)N(C)C(=[NH2+])N[C@@]2(c2cc(-c3cccc(C#N)c3)cs2)C1 | 459.555 | 1.19878 | 107.08 | 4 | 33 | 2 | 6 | 0.60724 |
4h3i | 1.96 | 2,012 | 10V | B | 503 | ki | = | 3 | nM | -8.522879 | MOAD | Ki=3.0nM | P56817 | Beta-secretase 1 | COc1cccnc1N1C[C@H]2C(=O)N(C)C(=[NH2+])N[C@@]2(c2cc(-c3cccc(C#N)c3)cs2)C1 | 459.555 | 1.19878 | 107.08 | 4 | 33 | 2 | 6 | 0.60724 |
4h3j | 1.6 | 2,012 | 10W | A | 502 | ki | = | 90 | nM | -7.045757 | MOAD | Ki=90.0nM | P56817 | Beta-secretase 1 | CN1C(=[NH2+])N[C@@]2(c3ccc(-c4ccc(F)c(C#N)c4)s3)CN(c3ccccc3)C[C@H]2C1=O | 446.531 | 1.93428 | 84.96 | 3 | 32 | 2 | 4 | 0.644054 |
4h3j | 1.6 | 2,012 | 10W | B | 503 | ki | = | 90 | nM | -7.045757 | MOAD | Ki=90.0nM | P56817 | Beta-secretase 1 | CN1C(=[NH2+])N[C@@]2(c3ccc(-c4ccc(F)c(C#N)c4)s3)CN(c3ccccc3)C[C@H]2C1=O | 446.531 | 1.93428 | 84.96 | 3 | 32 | 2 | 4 | 0.644054 |
4h3x | 1.764 | 2,013 | 10B | A | 306 | ic50 | = | 200 | nM | -6.69897 | BindingDB | IC50=200nM | P14780,P14780 | Matrix metalloproteinase-9,Matrix metalloproteinase-9 | CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1 | 364.423 | 2.1897 | 95.94 | 7 | 25 | 2 | 5 | 0.579899 |
4h3x | 1.764 | 2,013 | 10B | B | 306 | ic50 | = | 200 | nM | -6.69897 | BindingDB | IC50=200nM | P14780,P14780 | Matrix metalloproteinase-9,Matrix metalloproteinase-9 | CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1 | 364.423 | 2.1897 | 95.94 | 7 | 25 | 2 | 5 | 0.579899 |
4h5c | 2.02 | 2,012 | YS4 | F | 401 | ic50 | = | 28 | nM | -7.552842 | BindingDB | IC50=28nM | P14324 | Farnesyl pyrophosphate synthase | CC(C)Oc1ccc(-c2ccnc(NC(P(=O)([O-])[O-])P(=O)([O-])[O-])c2)cc1 | 398.248 | 0.0587 | 160.53 | 7 | 26 | 1 | 9 | 0.635806 |
4h5d | 2.02 | 2,012 | YS4 | F | 401 | kd | = | 0.58 | uM | -6.236572 | MOAD | Kd=0.58uM | P14324 | Farnesyl pyrophosphate synthase | CC(C)Oc1ccc(-c2ccnc(NC(P(=O)([O-])[O-])P(=O)([O-])[O-])c2)cc1 | 398.248 | 0.0587 | 160.53 | 7 | 26 | 1 | 9 | 0.635806 |
4h5e | 2.04 | 2,012 | YS4 | F | 401 | kd | = | 0.86 | uM | -6.065502 | MOAD | Kd=0.86uM | P14324 | Farnesyl pyrophosphate synthase | CC(C)Oc1ccc(-c2ccnc(NC(P(=O)([O-])[O-])P(=O)([O-])[O-])c2)cc1 | 398.248 | 0.0587 | 160.53 | 7 | 26 | 1 | 9 | 0.635806 |
4h6q | 1.359 | 2,012 | TFB | A | 2002 | ki | = | 38 | mM | -1.420216 | MOAD | Ki=38.0mM | Q9RW55 | Proline dehydrogenase | O=C([O-])[C@@H]1CCCO1 | 115.108 | -1.0847 | 49.36 | 1 | 8 | 0 | 3 | 0.436241 |
4h6q | 1.359 | 2,012 | TFB | C | 2002 | ki | = | 38 | mM | -1.420216 | MOAD | Ki=38.0mM | Q9RW55 | Proline dehydrogenase | O=C([O-])[C@@H]1CCCO1 | 115.108 | -1.0847 | 49.36 | 1 | 8 | 0 | 3 | 0.436241 |
4h7c | 1.97 | 2,013 | 10H | A | 402 | ic50 | = | 0.088 | uM | -7.055517 | MOAD | ic50=0.088uM | P42330 | Aldo-keto reductase family 1 member C3 | C[C@@H]1CCCCN1S(=O)(=O)c1ccc(N2C=CCC2=O)cc1 | 320.414 | 2.5001 | 57.69 | 3 | 22 | 0 | 3 | 0.859594 |
4h80 | 2.5 | 2,013 | 04T | A | 501 | ki | = | 4,700 | nM | -5.327902 | BindingDB | Ki=4.7e+3nM,IC50=1.6e+4nM | P30838,P30838 | Aldehyde dehydrogenase, dimeric NADP-preferring,Aldehyde dehydrogenase, dimeric NADP-preferring | CC(=O)Nc1ccc(Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1 | 349.368 | 2.7003 | 118.41 | 5 | 24 | 2 | 6 | 0.632663 |
4h80 | 2.5 | 2,013 | 04T | B | 501 | ki | = | 4,700 | nM | -5.327902 | BindingDB | Ki=4.7e+3nM,IC50=1.6e+4nM | P30838,P30838 | Aldehyde dehydrogenase, dimeric NADP-preferring,Aldehyde dehydrogenase, dimeric NADP-preferring | CC(=O)Nc1ccc(Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1 | 349.368 | 2.7003 | 118.41 | 5 | 24 | 2 | 6 | 0.632663 |
4h80 | 2.5 | 2,013 | 04T | C | 501 | ki | = | 4,700 | nM | -5.327902 | BindingDB | Ki=4.7e+3nM,IC50=1.6e+4nM | P30838,P30838 | Aldehyde dehydrogenase, dimeric NADP-preferring,Aldehyde dehydrogenase, dimeric NADP-preferring | CC(=O)Nc1ccc(Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1 | 349.368 | 2.7003 | 118.41 | 5 | 24 | 2 | 6 | 0.632663 |
4h80 | 2.5 | 2,013 | 04T | D | 501 | ki | = | 4,700 | nM | -5.327902 | BindingDB | Ki=4.7e+3nM,IC50=1.6e+4nM | P30838,P30838 | Aldehyde dehydrogenase, dimeric NADP-preferring,Aldehyde dehydrogenase, dimeric NADP-preferring | CC(=O)Nc1ccc(Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1 | 349.368 | 2.7003 | 118.41 | 5 | 24 | 2 | 6 | 0.632663 |
4h80 | 2.5 | 2,013 | 04T | E | 501 | ki | = | 4,700 | nM | -5.327902 | BindingDB | Ki=4.7e+3nM,IC50=1.6e+4nM | P30838,P30838 | Aldehyde dehydrogenase, dimeric NADP-preferring,Aldehyde dehydrogenase, dimeric NADP-preferring | CC(=O)Nc1ccc(Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1 | 349.368 | 2.7003 | 118.41 | 5 | 24 | 2 | 6 | 0.632663 |
4h80 | 2.5 | 2,013 | 04T | F | 501 | ki | = | 4,700 | nM | -5.327902 | BindingDB | Ki=4.7e+3nM,IC50=1.6e+4nM | P30838,P30838 | Aldehyde dehydrogenase, dimeric NADP-preferring,Aldehyde dehydrogenase, dimeric NADP-preferring | CC(=O)Nc1ccc(Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1 | 349.368 | 2.7003 | 118.41 | 5 | 24 | 2 | 6 | 0.632663 |
4h80 | 2.5 | 2,013 | 04T | G | 501 | ki | = | 4,700 | nM | -5.327902 | BindingDB | Ki=4.7e+3nM,IC50=1.6e+4nM | P30838,P30838 | Aldehyde dehydrogenase, dimeric NADP-preferring,Aldehyde dehydrogenase, dimeric NADP-preferring | CC(=O)Nc1ccc(Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1 | 349.368 | 2.7003 | 118.41 | 5 | 24 | 2 | 6 | 0.632663 |
4h80 | 2.5 | 2,013 | 04T | H | 501 | ki | = | 4,700 | nM | -5.327902 | BindingDB | Ki=4.7e+3nM,IC50=1.6e+4nM | P30838,P30838 | Aldehyde dehydrogenase, dimeric NADP-preferring,Aldehyde dehydrogenase, dimeric NADP-preferring | CC(=O)Nc1ccc(Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1 | 349.368 | 2.7003 | 118.41 | 5 | 24 | 2 | 6 | 0.632663 |
4h82 | 1.9 | 2,013 | L29 | A | 306 | ic50 | = | 5.5 | nM | -8.259637 | BindingDB | IC50=5.5nM | P14780,P14780 | Matrix metalloproteinase-9,Matrix metalloproteinase-9 | CC(C)[C@H](C(=O)NO)N(CCNC(=O)c1cccc(C(=O)NCCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1 | 913.088 | 4.922 | 231.62 | 20 | 64 | 6 | 10 | 0.045595 |
4h82 | 1.9 | 2,013 | L29 | D | 303 | ic50 | = | 5.5 | nM | -8.259637 | BindingDB | IC50=5.5nM | P14780,P14780 | Matrix metalloproteinase-9,Matrix metalloproteinase-9 | CC(C)[C@H](C(=O)NO)N(CCNC(=O)c1cccc(C(=O)NCCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1 | 913.088 | 4.922 | 231.62 | 20 | 64 | 6 | 10 | 0.045595 |
4h95 | 2.6 | 2,013 | 06U | A | 202 | ic50 | = | 60 | nM | -7.221849 | BindingDB | IC50=60nM | P22906 | Dihydrofolate Reductase | CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(-c2ccncc2)c1 | 373.46 | 3.4292 | 99.94 | 4 | 28 | 2 | 6 | 0.679766 |
4h95 | 2.6 | 2,013 | 06U | B | 202 | ic50 | = | 60 | nM | -7.221849 | BindingDB | IC50=60nM | P22906 | Dihydrofolate Reductase | CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(-c2ccncc2)c1 | 373.46 | 3.4292 | 99.94 | 4 | 28 | 2 | 6 | 0.679766 |
4h97 | 2.2 | 2,013 | 53S | A | 202 | ic50 | = | 22 | nM | -7.657577 | MOAD | ic50=22.0nM | P22906,P22906 | Dihydrofolate Reductase,Dihydrofolate Reductase | COc1cc(-c2ccc(C)cc2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1 | 372.472 | 4.08864 | 87.05 | 3 | 28 | 2 | 5 | 0.676341 |
4h97 | 2.2 | 2,013 | 53S | B | 202 | ic50 | = | 22 | nM | -7.657577 | MOAD | ic50=22.0nM | P22906 | Dihydrofolate Reductase | COc1cc(-c2ccc(C)cc2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1 | 372.472 | 4.08864 | 87.05 | 3 | 28 | 2 | 5 | 0.676341 |
4ha5 | 1.83 | 2,012 | 13W | A | 502 | ki | = | 56 | nM | -7.251812 | MOAD | Ki=56.0nM | P56817 | Beta-secretase 1 | CN1C(=[NH2+])N[C@](C)(c2cc(-c3cccc(C#N)c3)cs2)CC1=O | 325.417 | 1.06878 | 81.72 | 2 | 23 | 2 | 3 | 0.866367 |
4ha5 | 1.83 | 2,012 | 13W | B | 503 | ki | = | 56 | nM | -7.251812 | MOAD | Ki=56.0nM | P56817 | Beta-secretase 1 | CN1C(=[NH2+])N[C@](C)(c2cc(-c3cccc(C#N)c3)cs2)CC1=O | 325.417 | 1.06878 | 81.72 | 2 | 23 | 2 | 3 | 0.866367 |
4ha9 | 2.35 | 2,013 | NDP | A | 301 | kd | = | 0.000067 | M | -4.176091 | MOAD | Ka=15000.0M^-1 | P33312 | 2,5-diamino-6-ribosylamino-4(3H)-pyrimidinone 5'-phosphate reductase | NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 | 741.393 | -5.0974 | 375.47 | 13 | 48 | 5 | 23 | 0.119838 |
4hai | 2.55 | 2,012 | I23 | A | 603 | ic50 | = | 7.9 | nM | -8.102373 | BindingDB | IC50=7.9nM | P34913 | Bifunctional epoxide hydrolase 2 | Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c(C)c1 | 406.592 | 3.85156 | 66.48 | 4 | 28 | 1 | 3 | 0.772487 |
4hbm | 1.9 | 2,012 | 0Y7 | A | 201 | kd | = | 12 | nM | -7.920819 | MOAD | Kd=12.0nM | Q00987,Q00987 | E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2 | CC[C@@H](CO)N1C(=O)[C@@H](CC(=O)[O-])C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 | 449.354 | 3.5777 | 80.67 | 7 | 30 | 1 | 4 | 0.70101 |
4hbm | 1.9 | 2,012 | 0Y7 | B | 201 | kd | = | 12 | nM | -7.920819 | MOAD | Kd=12.0nM | Q00987,Q00987 | E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2 | CC[C@@H](CO)N1C(=O)[C@@H](CC(=O)[O-])C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 | 449.354 | 3.5777 | 80.67 | 7 | 30 | 1 | 4 | 0.70101 |
4hbm | 1.9 | 2,012 | 0Y7 | C | 201 | kd | = | 12 | nM | -7.920819 | MOAD | Kd=12.0nM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | CC[C@@H](CO)N1C(=O)[C@@H](CC(=O)[O-])C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 | 449.354 | 3.5777 | 80.67 | 7 | 30 | 1 | 4 | 0.70101 |
4hbm | 1.9 | 2,012 | 0Y7 | D | 201 | kd | = | 12 | nM | -7.920819 | MOAD | Kd=12.0nM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | CC[C@@H](CO)N1C(=O)[C@@H](CC(=O)[O-])C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 | 449.354 | 3.5777 | 80.67 | 7 | 30 | 1 | 4 | 0.70101 |
4hbm | 1.9 | 2,012 | 0Y7 | E | 201 | kd | = | 12 | nM | -7.920819 | MOAD | Kd=12.0nM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | CC[C@@H](CO)N1C(=O)[C@@H](CC(=O)[O-])C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 | 449.354 | 3.5777 | 80.67 | 7 | 30 | 1 | 4 | 0.70101 |
4hbm | 1.9 | 2,012 | 0Y7 | F | 201 | kd | = | 12 | nM | -7.920819 | MOAD | Kd=12.0nM | Q00987,Q00987 | E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2 | CC[C@@H](CO)N1C(=O)[C@@H](CC(=O)[O-])C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 | 449.354 | 3.5777 | 80.67 | 7 | 30 | 1 | 4 | 0.70101 |
4hbm | 1.9 | 2,012 | 0Y7 | G | 201 | kd | = | 12 | nM | -7.920819 | MOAD | Kd=12.0nM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | CC[C@@H](CO)N1C(=O)[C@@H](CC(=O)[O-])C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 | 449.354 | 3.5777 | 80.67 | 7 | 30 | 1 | 4 | 0.70101 |
4hbm | 1.9 | 2,012 | 0Y7 | H | 201 | kd | = | 12 | nM | -7.920819 | MOAD | Kd=12.0nM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | CC[C@@H](CO)N1C(=O)[C@@H](CC(=O)[O-])C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 | 449.354 | 3.5777 | 80.67 | 7 | 30 | 1 | 4 | 0.70101 |
4hbv | 1.63 | 2,012 | 15E | A | 203 | ic50 | = | 23 | uM | -4.638272 | MOAD | ic50=23.0uM | O60885 | Bromodomain-containing protein 4 | CN1Cc2cc(Br)ccc2NC1=O | 241.088 | 2.4264 | 32.34 | 0 | 13 | 1 | 1 | 0.742773 |
4hbw | 1.69 | 2,012 | 14Z | A | 202 | ic50 | = | 4.8 | uM | -5.318759 | MOAD | ic50=4.8uM | O60885 | Bromodomain-containing protein 4 | CCNS(=O)(=O)c1ccc2c(c1)CN(C)C(=O)N2 | 269.326 | 0.9621 | 78.51 | 3 | 18 | 2 | 3 | 0.857612 |
4hbx | 1.62 | 2,012 | 14X | A | 201 | ic50 | = | 1.9 | uM | -5.721246 | MOAD | ic50=1.9uM | O60885 | Bromodomain-containing protein 4 | CN1Cc2cc(S(=O)(=O)N3CCCC3)ccc2NC1=O | 295.364 | 1.4484 | 69.72 | 2 | 20 | 1 | 3 | 0.897469 |
4hby | 1.59 | 2,012 | 13F | A | 201 | ic50 | = | 4.4 | uM | -5.356547 | MOAD | ic50=4.4uM | O60885 | Bromodomain-containing protein 4 | CN1Cc2cc(S(=O)(=O)Nc3ccccc3)ccc2NC1=O | 317.37 | 2.4647 | 78.51 | 3 | 22 | 2 | 3 | 0.91252 |
4hco | 2.75 | 2,012 | IMW | A | 702 | ic50 | = | 2,180 | nM | -5.661544 | BindingDB | IC50=2180nM | P53350 | Serine/threonine-protein kinase PLK1 | CC1=CC(=O)C(C(C)C)=CC1=O | 164.204 | 1.6669 | 34.14 | 1 | 12 | 0 | 2 | 0.552255 |
4hct | 1.48 | 2,012 | 18R | A | 701 | ic50 | = | 10 | nM | -8 | BindingDB | IC50=10nM | Q08881 | Tyrosine-protein kinase ITK/TSK | C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4cccc(C(C)(C)C)c4)c3)c3c(N)ncnc32)C1 | 523.641 | 4.9748 | 119.03 | 5 | 39 | 2 | 7 | 0.356435 |
4hdb | 1.49 | 2,013 | G52 | A | 401 | ki | = | 8.9 | nM | -8.05061 | MOAD | Ki=8.9nM | P03367,P03367 | HIV-1 Protease,HIV-1 Protease | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3O[C@@H]4OCC[C@@H]4[C@H]32)cc1 | 604.722 | 2.7742 | 132.86 | 12 | 42 | 2 | 9 | 0.375322 |
4hdc | 2.05 | 2,012 | 13Y | A | 301 | ic50 | = | 1.2 | nM | -8.920819 | MOAD | ic50=1.2nM | P65249,P65249 | Thymidylate kinase,Thymidylate kinase | Cc1cn([C@H]2CCC[N@@H+]([C@H](CC(C)C)c3ccc(C(=O)[O-])c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O | 526.033 | 2.66142 | 108.66 | 8 | 37 | 2 | 6 | 0.469811 |
4hdc | 2.05 | 2,012 | 13Y | B | 301 | ic50 | = | 1.2 | nM | -8.920819 | MOAD | ic50=1.2nM | P65249,P65249 | Thymidylate kinase,Thymidylate kinase | Cc1cn([C@H]2CCC[N@@H+]([C@H](CC(C)C)c3ccc(C(=O)[O-])c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O | 526.033 | 2.66142 | 108.66 | 8 | 37 | 2 | 6 | 0.469811 |
4hdf | 1.29 | 2,013 | G52 | A | 401 | ki | = | 3.2 | nM | -8.49485 | MOAD | Ki=3.2nM | P03367,P03367 | HIV-1 Protease,HIV-1 Protease | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3O[C@@H]4OCC[C@@H]4[C@H]32)cc1 | 604.722 | 2.7742 | 132.86 | 12 | 42 | 2 | 9 | 0.375322 |
4hdp | 1.22 | 2,013 | G52 | B | 401 | ki | = | 30.9 | nM | -7.510042 | MOAD | Ki=30.9nM | P03367,P03367 | HIV-1 Protease,HIV-1 Protease | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3O[C@@H]4OCC[C@@H]4[C@H]32)cc1 | 604.722 | 2.7742 | 132.86 | 12 | 42 | 2 | 9 | 0.375322 |
4he2 | 1.6 | 2,013 | AMP | A | 401 | ic50 | = | 3.65 | uM | -5.437707 | MOAD | ic50=3.65uM | O00757 | Fructose-1,6-bisphosphatase isozyme 2 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
4hee | 2.5 | 2,013 | 14R | X | 501 | ec50 | = | 292 | nM | -6.534617 | BindingDB | EC50=292nM | P37231 | Peroxisome proliferator-activated receptor gamma | CCc1nc2ccn(Cc3ccccc3)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21 | 513.605 | 5.1914 | 94.28 | 6 | 39 | 1 | 7 | 0.330748 |
4heg | 1.46 | 2,013 | G52 | A | 401 | ki | = | 1.2 | nM | -8.920819 | MOAD | Ki=1.2nM | P03367,P03367 | HIV-1 protease,HIV-1 protease | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3O[C@@H]4OCC[C@@H]4[C@H]32)cc1 | 604.722 | 2.7742 | 132.86 | 12 | 42 | 2 | 9 | 0.375322 |
4hej | 2.0 | 2,012 | 14D | A | 301 | ic50 | = | 24,000 | nM | -4.619789 | MOAD | ic50=24000.0nM | P65249,P65249 | Thymidylate kinase,Thymidylate kinase | Cc1cn([C@H]2CCC[N@@H+](Cc3cccc(Oc4cccc(C(F)(F)F)c4)c3)C2)c(=O)[nH]c1=O | 460.476 | 3.07612 | 68.53 | 5 | 33 | 2 | 4 | 0.615139 |
4heu | 2.0 | 2,012 | 15J | A | 1009 | ic50 | = | 0.097 | nM | -10.013228 | MOAD | ic50=0.097nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | OCC1CCN(c2ncccc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1 | 415.497 | 4.7025 | 86.3 | 6 | 31 | 3 | 6 | 0.423095 |
4heu | 2.0 | 2,012 | 15J | B | 809 | ic50 | = | 0.097 | nM | -10.013228 | MOAD | ic50=0.097nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | OCC1CCN(c2ncccc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1 | 415.497 | 4.7025 | 86.3 | 6 | 31 | 3 | 6 | 0.423095 |
4hev | 2.5 | 2,013 | AXM | A | 502 | ki | = | 460 | nM | -6.337242 | MOAD | Ki=460.0nM | P0DPI1 | Botulinum neurotoxin type A light chain | O=C(C[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)NO | 209.289 | 2.0983 | 49.33 | 2 | 15 | 2 | 2 | 0.540218 |
4hev | 2.5 | 2,013 | AXM | B | 502 | ki | = | 460 | nM | -6.337242 | MOAD | Ki=460.0nM | P0DPI1 | Botulinum neurotoxin type A light chain | O=C(C[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)NO | 209.289 | 2.0983 | 49.33 | 2 | 15 | 2 | 2 | 0.540218 |
4hf4 | 2.0 | 2,012 | 15H | A | 1012 | ic50 | = | 2.4 | nM | -8.619789 | MOAD | ic50=2.4nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | C[C@H](O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1 | 447.564 | 5.2194 | 83.4 | 6 | 32 | 2 | 8 | 0.419205 |
4hf4 | 2.0 | 2,012 | 15H | B | 810 | ic50 | = | 2.4 | nM | -8.619789 | MOAD | ic50=2.4nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | C[C@H](O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1 | 447.564 | 5.2194 | 83.4 | 6 | 32 | 2 | 8 | 0.419205 |
4hfp | 2.4 | 2,013 | 15U | B | 402 | kd | = | 42 | nM | -7.376751 | MOAD | Kd=42.0nM | P00734,P00734 | Prothrombin,Prothrombin | C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)[O-])C1 | 508.645 | -2.2418 | 182.28 | 9 | 35 | 5 | 6 | 0.140867 |
4hfp | 2.4 | 2,013 | 15U | D | 402 | kd | = | 42 | nM | -7.376751 | MOAD | Kd=42.0nM | P00734,P00734 | Prothrombin,Prothrombin | C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)[O-])C1 | 508.645 | -2.2418 | 182.28 | 9 | 35 | 5 | 6 | 0.140867 |
4hfr | 2.73 | 2,012 | 14M | A | 302 | ic50 | = | 7 | nM | -8.154902 | BindingDB | IC50=7nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | CCCSc1nc(N2CCC[C@@H](CC(=O)[O-])C2)ccc1C(=O)NC1CCCCC1 | 418.583 | 3.0026 | 85.36 | 8 | 29 | 1 | 6 | 0.653412 |
4hfr | 2.73 | 2,012 | 14M | B | 302 | ic50 | = | 7 | nM | -8.154902 | BindingDB | IC50=7nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | CCCSc1nc(N2CCC[C@@H](CC(=O)[O-])C2)ccc1C(=O)NC1CCCCC1 | 418.583 | 3.0026 | 85.36 | 8 | 29 | 1 | 6 | 0.653412 |
4hg7 | 1.6 | 2,013 | NUT | A | 201 | ic50 | = | 90 | nM | -7.045757 | MOAD | ic50=90.0nM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 | 581.5 | 5.8858 | 83.47 | 6 | 40 | 1 | 5 | 0.394015 |
4hge | 2.3 | 2,012 | 15V | A | 1201 | ki | = | 11.9 | nM | -7.924453 | MOAD | Ki=11.9nM | O60674 | Tyrosine-protein kinase JAK2 | Cc1cc(NC(=O)c2cnn3cccnc23)n(-c2cccc(Cl)c2)n1 | 352.785 | 3.12912 | 77.11 | 3 | 25 | 1 | 6 | 0.614193 |
4hge | 2.3 | 2,012 | 15V | B | 1201 | ki | = | 11.9 | nM | -7.924453 | MOAD | Ki=11.9nM | O60674,O60674 | Tyrosine-protein kinase JAK2,Tyrosine-protein kinase JAK2 | Cc1cc(NC(=O)c2cnn3cccnc23)n(-c2cccc(Cl)c2)n1 | 352.785 | 3.12912 | 77.11 | 3 | 25 | 1 | 6 | 0.614193 |
4hgt | 1.8 | 2,012 | 15G | A | 301 | ic50 | = | 40 | nM | -7.39794 | BindingDB | IC50=40nM | P48730,P48730 | Casein kinase I isoform delta,Casein kinase I isoform delta | COc1cnc(COc2ccc(F)c(F)c2)cc1-c1cc2c([nH]1)CCNC2=O | 385.37 | 3.2284 | 76.24 | 5 | 28 | 2 | 4 | 0.707129 |
4hgt | 1.8 | 2,012 | 15G | B | 301 | ic50 | = | 40 | nM | -7.39794 | BindingDB | IC50=40nM | P48730,P48730 | Casein kinase I isoform delta,Casein kinase I isoform delta | COc1cnc(COc2ccc(F)c(F)c2)cc1-c1cc2c([nH]1)CCNC2=O | 385.37 | 3.2284 | 76.24 | 5 | 28 | 2 | 4 | 0.707129 |
4hhy | 2.3637 | 2,013 | 15R | A | 401 | ic50 | = | 1.92 | nM | -8.716699 | MOAD | ic50=1.92nM | P09874,P09874 | Poly [ADP-ribose] polymerase 1,Poly [ADP-ribose] polymerase 1 | O=C1NC[C@H]2c3c(cccc31)CCN2C(=O)C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 | 579.632 | 3.3746 | 115.47 | 4 | 43 | 2 | 5 | 0.384856 |
4hhy | 2.3637 | 2,013 | 15R | B | 401 | ic50 | = | 1.92 | nM | -8.716699 | MOAD | ic50=1.92nM | P09874,P09874 | Poly [ADP-ribose] polymerase 1,Poly [ADP-ribose] polymerase 1 | O=C1NC[C@H]2c3c(cccc31)CCN2C(=O)C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 | 579.632 | 3.3746 | 115.47 | 4 | 43 | 2 | 5 | 0.384856 |
4hhy | 2.3637 | 2,013 | 15R | C | 401 | ic50 | = | 1.92 | nM | -8.716699 | MOAD | ic50=1.92nM | P09874,P09874 | Poly [ADP-ribose] polymerase 1,Poly [ADP-ribose] polymerase 1 | O=C1NC[C@H]2c3c(cccc31)CCN2C(=O)C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 | 579.632 | 3.3746 | 115.47 | 4 | 43 | 2 | 5 | 0.384856 |
4hhy | 2.3637 | 2,013 | 15R | D | 401 | ic50 | = | 1.92 | nM | -8.716699 | MOAD | ic50=1.92nM | P09874,P09874 | Poly [ADP-ribose] polymerase 1,Poly [ADP-ribose] polymerase 1 | O=C1NC[C@H]2c3c(cccc31)CCN2C(=O)C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 | 579.632 | 3.3746 | 115.47 | 4 | 43 | 2 | 5 | 0.384856 |
4hiq | 1.18 | 2,013 | 16V | A | 201 | kd | = | 6.2 | nM | -8.207608 | MOAD | Kd=6.2nM | P02766,P02766 | Transthyretin,Transthyretin | Cc1n[nH]c(C)c1CCCOc1cc(C(=O)[O-])ccc1F | 291.302 | 1.54074 | 78.04 | 6 | 21 | 1 | 4 | 0.818877 |
4hiq | 1.18 | 2,013 | 16V | B | 201 | kd | = | 6.2 | nM | -8.207608 | MOAD | Kd=6.2nM | P02766,P02766 | Transthyretin,Transthyretin | Cc1n[nH]c(C)c1CCCOc1cc(C(=O)[O-])ccc1F | 291.302 | 1.54074 | 78.04 | 6 | 21 | 1 | 4 | 0.818877 |
4his | 1.2 | 2,013 | 3MI | A | 201 | kd | = | 8.1 | nM | -8.091515 | MOAD | Kd=8.1nM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 | 307.112 | 3.1651 | 66.16 | 2 | 20 | 0 | 4 | 0.729121 |
4hjo | 2.75 | 2,012 | AQ4 | A | 1001 | kd | = | 0.52 | nM | -9.283997 | BindingDB | IC50=30nM,Ki=0.100000nM,Kd=0.520000nM | P00533 | Epidermal growth factor receptor | C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1 | 393.443 | 3.4051 | 74.73 | 10 | 29 | 1 | 7 | 0.417884 |
4hki | 2.15 | 2,012 | FLN | A | 1204 | ic50 | = | 140 | nM | -6.853872 | BindingDB | IC50=140nM | Q9H2K2,Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2,Tankyrase-2 | O=c1cc(-c2ccccc2)oc2ccccc12 | 222.243 | 3.46 | 30.21 | 1 | 17 | 0 | 2 | 0.630772 |
4hki | 2.15 | 2,012 | FLN | H | 1204 | ic50 | = | 140 | nM | -6.853872 | BindingDB | IC50=140nM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | O=c1cc(-c2ccccc2)oc2ccccc12 | 222.243 | 3.46 | 30.21 | 1 | 17 | 0 | 2 | 0.630772 |
4hkk | 1.95 | 2,012 | AGI | A | 1204 | ic50 | = | 2,900 | nM | -5.537602 | BindingDB | IC50=2900nM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 | 270.24 | 2.5768 | 90.9 | 1 | 20 | 3 | 5 | 0.631833 |
4hkk | 1.95 | 2,012 | AGI | C | 1205 | ic50 | = | 2,900 | nM | -5.537602 | BindingDB | IC50=2900nM | Q9H2K2,Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2,Tankyrase-2 | O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 | 270.24 | 2.5768 | 90.9 | 1 | 20 | 3 | 5 | 0.631833 |
4hkn | 2.05 | 2,012 | LU2 | A | 1204 | ic50 | = | 1,100 | nM | -5.958607 | BindingDB | IC50=1100nM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | 286.239 | 2.2824 | 111.13 | 1 | 21 | 4 | 6 | 0.510622 |
4hl5 | 2.2 | 2,012 | 15W | A | 1204 | ic50 | = | 450 | nM | -6.346787 | BindingDB | IC50=450nM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1 | 268.268 | 3.1742 | 59.67 | 2 | 20 | 1 | 4 | 0.775103 |
4hlc | 1.55 | 2,012 | T05 | A | 301 | ic50 | = | 174 | nM | -6.759451 | MOAD | ic50=174.0nM | Q6GJI9,Q6GJI9 | Thymidylate kinase,Thymidylate kinase | Cc1cccc(Oc2cc(S(=O)(=O)N3CCC[C@H](n4cc(C)c(=O)[nH]c4=O)C3)ccc2C(=O)[O-])c1 | 498.537 | 1.33504 | 141.6 | 6 | 35 | 1 | 8 | 0.540377 |
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