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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6qxd | 2.317 | 2,019 | JKB | A | 303 | ic50 | = | 0.96 | uM | -6.017729 | MOAD | ic50=0.96uM | B2ZB02 | Tyrosinase | O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CC[NH+](Cc2ccc(F)cc2)CC1 | 389.363 | 1.183 | 111.03 | 5 | 28 | 1 | 5 | 0.609842 |
6qxg | 2.08 | 2,019 | UFP | A | 401 | ki | = | 1.1 | nM | -8.958607 | MOAD | Ki=1.1nM | P04818,P04818 | Thymidylate synthase,Thymidylate synthase | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1F | 324.157 | -2.8306 | 156.74 | 4 | 21 | 2 | 9 | 0.561025 |
6qxg | 2.08 | 2,019 | UFP | B | 401 | ki | = | 1.1 | nM | -8.958607 | MOAD | Ki=1.1nM | P04818,P04818,P04818 | Thymidylate synthase,Thymidylate synthase,Thymidylate synthase | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1F | 324.157 | -2.8306 | 156.74 | 4 | 21 | 2 | 9 | 0.561025 |
6qxg | 2.08 | 2,019 | UFP | C | 401 | ki | = | 1.1 | nM | -8.958607 | MOAD | Ki=1.1nM | P04818 | Thymidylate synthase | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1F | 324.157 | -2.8306 | 156.74 | 4 | 21 | 2 | 9 | 0.561025 |
6qxu | 1.2 | 2,019 | JKN | A | 1402 | ic50 | = | 7 | nM | -8.154902 | MOAD | ic50=7.0nM | O95271 | Poly [ADP-ribose] polymerase tankyrase-1 | CC(C)(O)c1ccc(-c2nc3c(F)cc(F)cc3c(=O)[nH]2)cc1 | 316.307 | 3.0957 | 65.98 | 2 | 23 | 2 | 3 | 0.763309 |
6qyp | 2.2 | 2,019 | JL5 | A | 401 | ki | = | 46 | nM | -7.337242 | BindingDB | Ki=46nM | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(=O)[O-])c2c1-c1cc(N2CC[NH+](C)CC2)c(O)c(Cl)c1C | 567.111 | 2.66282 | 103.05 | 8 | 39 | 2 | 8 | 0.337905 |
6qz5 | 2.0 | 2,019 | JLE | A | 401 | ki | = | 1,600 | nM | -5.79588 | BindingDB | Ki=1600nM | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)[O-])c2c1-c1cccc2[nH]ccc12 | 441.536 | 4.1751 | 93.73 | 7 | 32 | 2 | 6 | 0.395267 |
6qz6 | 1.9 | 2,019 | JLE | A | 401 | ki | = | 1,600 | nM | -5.79588 | BindingDB | Ki=1600nM | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)[O-])c2c1-c1cccc2[nH]ccc12 | 441.536 | 4.1751 | 93.73 | 7 | 32 | 2 | 6 | 0.395267 |
6qz8 | 2.15 | 2,019 | JL8 | A | 401 | ki | = | 51 | nM | -7.29243 | BindingDB | Ki=51nM | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(=O)[O-])c2c1-c1ccc(O)c(Cl)c1C | 467.954 | 4.32812 | 95.37 | 7 | 32 | 1 | 7 | 0.434383 |
6qzb | 2.0 | 2,019 | JLK | A | 401 | ki | = | 2,400 | nM | -5.619789 | BindingDB | Ki=2400nM | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)[O-])c2c1-c1ccccc1C | 416.526 | 4.00222 | 77.94 | 7 | 30 | 1 | 6 | 0.492635 |
6qzh | 2.1 | 2,019 | JLW | A | 1502 | kd | = | 3 | nM | -8.522879 | MOAD | Kd=3.0nM | null | null | Cc1ccc([C@H](NC2=NS(=O)(=O)N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)C(C)(C)C)o1 | 475.571 | 3.14814 | 136.6 | 4 | 33 | 3 | 7 | 0.577845 |
6r0h | 2.5 | 2,019 | JN2 | A | 901 | ki | = | 56.1 | uM | -4.251037 | MOAD | Ki=56.1uM | P00489 | Glycogen phosphorylase, muscle form | O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(-c2ccc(F)cc2)c1 | 377.368 | 0.0224 | 119.25 | 4 | 27 | 5 | 6 | 0.51269 |
6r0i | 2.4 | 2,019 | JNB | A | 901 | ki | = | 9.7 | uM | -5.013228 | MOAD | Ki=9.7uM | P00489 | Glycogen phosphorylase, muscle form | O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(-c2ccccc2)cc1 | 359.378 | -0.1167 | 119.25 | 4 | 26 | 5 | 6 | 0.519433 |
6r0k | 1.15 | 2,019 | JNN | A | 2004 | ic50 | = | 12 | nM | -7.920819 | MOAD | ic50=12.0nM | F8W4B7 | Histone deacetylase 6 | O=C(NCCc1cc(C(=O)NO)no1)c1ccc(Cl)c(Cl)c1 | 344.154 | 2.0729 | 104.46 | 5 | 22 | 3 | 5 | 0.568972 |
6r0s | 1.55 | 2,019 | 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 |
6r0s | 1.55 | 2,019 | JOH | C | 202 | ki | >= | 40,000 | nM | -4.39794 | BindingDB | Ki=>40000nM | A4TVL0 | Cereblon isoform 4 | O=C1C[C@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1 | 289.203 | -0.3941 | 126.69 | 2 | 21 | 1 | 6 | 0.44833 |
6r0u | 1.7 | 2,019 | 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 |
6r0u | 1.7 | 2,019 | JO5 | C | 202 | ki | >= | 40,000 | nM | -4.39794 | BindingDB | Ki=>40000nM | A4TVL0 | Cereblon isoform 4 | Nc1cccc2c1C(=O)N([C@H]1CC(=O)NC1=O)C2=O | 259.221 | -0.7201 | 109.57 | 1 | 19 | 2 | 5 | 0.510607 |
6r11 | 1.75 | 2,019 | JOB | A | 202 | ki | = | 12 | uM | -4.920819 | MOAD | Ki=12.0uM | A4TVL0,A4TVL0 | Cereblon isoform 4,Cereblon isoform 4 | Nc1ccc2c(c1)C(=O)N([C@H]1CC(=O)NC1=O)C2=O | 259.221 | -0.7201 | 109.57 | 1 | 19 | 2 | 5 | 0.510607 |
6r11 | 1.75 | 2,019 | JOB | B | 202 | ki | = | 12 | uM | -4.920819 | MOAD | Ki=12.0uM | A4TVL0,A4TVL0 | Cereblon isoform 4,Cereblon isoform 4 | Nc1ccc2c(c1)C(=O)N([C@H]1CC(=O)NC1=O)C2=O | 259.221 | -0.7201 | 109.57 | 1 | 19 | 2 | 5 | 0.510607 |
6r12 | 1.74 | 2,019 | 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 |
6r12 | 1.74 | 2,019 | JOT | B | 202 | ki | >= | 40,000 | nM | -4.39794 | BindingDB | Ki=>40000nM | A4TVL0,A4TVL0 | Cereblon isoform 4,Cereblon isoform 4 | O=C1C[C@H](NC(=O)Cc2ccccc2)C(=O)N1 | 232.239 | -0.2396 | 75.27 | 3 | 17 | 2 | 3 | 0.706182 |
6r12 | 1.74 | 2,019 | EF2 | C | 202 | ki | = | 4,400 | nM | -5.356547 | BindingDB | Ki=4400nM,IC50=7800nM | A4TVL0 | 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 |
6r13 | 1.65 | 2,019 | 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 |
6r19 | 1.45 | 2,019 | 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 |
6r19 | 1.45 | 2,019 | EF2 | C | 202 | ki | = | 4,400 | nM | -5.356547 | BindingDB | Ki=4400nM,IC50=7800nM | A4TVL0 | 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 |
6r1a | 1.54 | 2,019 | 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 |
6r1a | 1.54 | 2,019 | 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 |
6r1b | 2.27000203237 | 2,019 | CH5 | A | 501 | kd | = | 3.6 | uM | -5.443697 | MOAD | Kd=3.6uM | P71619 | Putative Sn-glycerol-3-phosphate-binding lipoprotein UgpB | C[N+](C)(C)CCO[P@](=O)([O-])OC[C@H](O)CO | 257.223 | -1.4526 | 99.05 | 8 | 16 | 2 | 6 | 0.407395 |
6r1b | 2.27000203237 | 2,019 | CH5 | B | 501 | kd | = | 3.6 | uM | -5.443697 | MOAD | Kd=3.6uM | P71619,P71619 | Putative Sn-glycerol-3-phosphate-binding lipoprotein UgpB,Putative Sn-glycerol-3-phosphate-binding lipoprotein UgpB | C[N+](C)(C)CCO[P@](=O)([O-])OC[C@H](O)CO | 257.223 | -1.4526 | 99.05 | 8 | 16 | 2 | 6 | 0.407395 |
6r1b | 2.27000203237 | 2,019 | CH5 | C | 501 | kd | = | 3.6 | uM | -5.443697 | MOAD | Kd=3.6uM | P71619,P71619 | Putative Sn-glycerol-3-phosphate-binding lipoprotein UgpB,Putative Sn-glycerol-3-phosphate-binding lipoprotein UgpB | C[N+](C)(C)CCO[P@@](=O)([O-])OC[C@H](O)CO | 257.223 | -1.4526 | 99.05 | 8 | 16 | 2 | 6 | 0.407395 |
6r1b | 2.27000203237 | 2,019 | CH5 | D | 501 | kd | = | 3.6 | uM | -5.443697 | MOAD | Kd=3.6uM | P71619 | Putative Sn-glycerol-3-phosphate-binding lipoprotein UgpB | C[N+](C)(C)CCO[P@](=O)([O-])OC[C@H](O)CO | 257.223 | -1.4526 | 99.05 | 8 | 16 | 2 | 6 | 0.407395 |
6r1c | 1.5 | 2,019 | EF2 | A | 203 | 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 |
6r1c | 1.5 | 2,019 | JOW | B | 202 | ki | = | 12,000 | nM | -4.920819 | BindingDB | Ki=12000nM | A4TVL0,A4TVL0 | Cereblon isoform 4,Cereblon isoform 4 | O=C([O-])CCC(=O)NCc1ccc(COC(=O)N[C@H]2CC(=O)NC2=O)cc1 | 376.345 | -1.5258 | 153.73 | 8 | 27 | 3 | 7 | 0.465315 |
6r1c | 1.5 | 2,019 | EF2 | C | 202 | ki | = | 4,400 | nM | -5.356547 | BindingDB | Ki=4400nM,IC50=7800nM | A4TVL0 | 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 |
6r1d | 1.1 | 2,019 | JP5 | A | 202 | ki | = | 4 | uM | -5.39794 | MOAD | Ki=4.0uM | A4TVL0 | Cereblon isoform 4 | O=C1C[C@H](NC(=O)OCc2ccccc2)C(=O)N1 | 248.238 | 0.3279 | 84.5 | 3 | 18 | 2 | 4 | 0.754729 |
6r1d | 1.1 | 2,019 | JP5 | B | 202 | ki | = | 4 | uM | -5.39794 | MOAD | Ki=4.0uM | A4TVL0 | Cereblon isoform 4 | O=C1C[C@H](NC(=O)OCc2ccccc2)C(=O)N1 | 248.238 | 0.3279 | 84.5 | 3 | 18 | 2 | 4 | 0.754729 |
6r1k | 1.94 | 2,019 | JPB | A | 202 | ki | = | 9 | uM | -5.045757 | MOAD | Ki=9.0uM | A4TVL0,A4TVL0 | Cereblon isoform 4,Cereblon isoform 4 | O=C1C[C@H](NC(=O)c2c(Cl)cc(Cl)cc2Cl)C(=O)N1 | 321.547 | 1.7917 | 75.27 | 2 | 19 | 2 | 3 | 0.815548 |
6r1k | 1.94 | 2,019 | JPB | B | 203 | ki | = | 9 | uM | -5.045757 | MOAD | Ki=9.0uM | A4TVL0,A4TVL0 | Cereblon isoform 4,Cereblon isoform 4 | O=C1C[C@H](NC(=O)c2c(Cl)cc(Cl)cc2Cl)C(=O)N1 | 321.547 | 1.7917 | 75.27 | 2 | 19 | 2 | 3 | 0.815548 |
6r1k | 1.94 | 2,019 | JPB | B | 202 | ki | = | 9 | uM | -5.045757 | MOAD | Ki=9.0uM | A4TVL0,A4TVL0 | Cereblon isoform 4,Cereblon isoform 4 | O=C1C[C@H](NC(=O)c2c(Cl)cc(Cl)cc2Cl)C(=O)N1 | 321.547 | 1.7917 | 75.27 | 2 | 19 | 2 | 3 | 0.815548 |
6r1k | 1.94 | 2,019 | JPB | C | 202 | ki | = | 9 | uM | -5.045757 | MOAD | Ki=9.0uM | A4TVL0 | Cereblon isoform 4 | O=C1C[C@H](NC(=O)c2c(Cl)cc(Cl)cc2Cl)C(=O)N1 | 321.547 | 1.7917 | 75.27 | 2 | 19 | 2 | 3 | 0.815548 |
6r1m | 1.5 | 2,020 | SSA | A | 501 | ic50 | = | 0.21 | uM | -6.677781 | MOAD | ic50=0.21uM | P0A8L1,P0A8L1 | Serine--tRNA ligase,Serine--tRNA ligase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H]([NH3+])CO)[C@@H](O)[C@H]1O | 434.411 | -4.9919 | 239.65 | 7 | 29 | 6 | 13 | 0.23995 |
6r1m | 1.5 | 2,020 | SSA | B | 501 | ic50 | = | 0.21 | uM | -6.677781 | MOAD | ic50=0.21uM | P0A8L1,P0A8L1 | Serine--tRNA ligase,Serine--tRNA ligase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H]([NH3+])CO)[C@@H](O)[C@H]1O | 434.411 | -4.9919 | 239.65 | 7 | 29 | 6 | 13 | 0.23995 |
6r1n | 2.03 | 2,020 | SSA | A | 501 | ic50 | = | 0.23 | uM | -6.638272 | MOAD | ic50=0.23uM | P95689 | Serine--tRNA ligase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H]([NH3+])CO)[C@@H](O)[C@H]1O | 434.411 | -4.9919 | 239.65 | 7 | 29 | 6 | 13 | 0.23995 |
6r1o | 2.6 | 2,020 | JPE | A | 501 | kd | = | 290 | nM | -6.537602 | BindingDB | Kd=290nM,IC50=6650nM | P0A8L1 | Serine--tRNA ligase | Nc1nc(-c2cccnc2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H]([NH3+])CO)[C@@H](O)[C@H]1O | 511.497 | -3.9299 | 252.54 | 8 | 35 | 6 | 14 | 0.169085 |
6r1w | 1.35 | 2,019 | 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 |
6r1x | 1.8 | 2,019 | JPQ | A | 202 | ki | >= | 40,000 | nM | -4.39794 | BindingDB | Ki=>40000nM | A4TVL0,A4TVL0 | Cereblon isoform 4,Cereblon isoform 4 | CC(C)=CC(=O)N[C@H]1CC(=O)NC1=O | 196.206 | -0.5161 | 75.27 | 2 | 14 | 2 | 3 | 0.460835 |
6r1x | 1.8 | 2,019 | JPQ | B | 202 | ki | >= | 40,000 | nM | -4.39794 | BindingDB | Ki=>40000nM | A4TVL0,A4TVL0 | Cereblon isoform 4,Cereblon isoform 4 | CC(C)=CC(=O)N[C@H]1CC(=O)NC1=O | 196.206 | -0.5161 | 75.27 | 2 | 14 | 2 | 3 | 0.460835 |
6r2c | 2.09 | 2,019 | JQ5 | A | 2004 | ki | = | 0.88 | mM | -3.055517 | MOAD | Ki=0.88mM | A0R2B1,A0R2B1 | Multifunctional 2-oxoglutarate metabolism enzyme,Multifunctional 2-oxoglutarate metabolism enzyme | CCO[P@@](=O)([O-])C(=O)CCC(=O)[O-] | 208.106 | -1.367 | 106.56 | 6 | 13 | 0 | 6 | 0.498321 |
6r2c | 2.09 | 2,019 | JQ5 | B | 2004 | ki | = | 0.88 | mM | -3.055517 | MOAD | Ki=0.88mM | A0R2B1,A0R2B1 | Multifunctional 2-oxoglutarate metabolism enzyme,Multifunctional 2-oxoglutarate metabolism enzyme | CCO[P@@](=O)([O-])C(=O)CCC(=O)[O-] | 208.106 | -1.367 | 106.56 | 6 | 13 | 0 | 6 | 0.498321 |
6r2c | 2.09 | 2,019 | JQ5 | C | 2004 | ki | = | 0.88 | mM | -3.055517 | MOAD | Ki=0.88mM | A0R2B1,A0R2B1 | Multifunctional 2-oxoglutarate metabolism enzyme,Multifunctional 2-oxoglutarate metabolism enzyme | CCO[P@](=O)([O-])C(=O)CCC(=O)[O-] | 208.106 | -1.367 | 106.56 | 6 | 13 | 0 | 6 | 0.498321 |
6r2c | 2.09 | 2,019 | JQ5 | D | 2004 | ki | = | 0.88 | mM | -3.055517 | MOAD | Ki=0.88mM | A0R2B1,A0R2B1 | Multifunctional 2-oxoglutarate metabolism enzyme,Multifunctional 2-oxoglutarate metabolism enzyme | CCO[P@](=O)([O-])C(=O)CCC(=O)[O-] | 208.106 | -1.367 | 106.56 | 6 | 13 | 0 | 6 | 0.498321 |
6r2u | 2.49 | 2,019 | 11D | A | 305 | kd | = | 0.51 | uM | -6.29243 | MOAD | Kd=0.51uM | P25311 | Zinc-alpha-2-glycoprotein | CN(C)c1cccc2c(S(=O)(=O)NCCCCCCCCCCC(=O)[O-])cccc12 | 433.594 | 3.4449 | 89.54 | 14 | 30 | 1 | 5 | 0.461051 |
6r2u | 2.49 | 2,019 | 11D | B | 301 | kd | = | 0.51 | uM | -6.29243 | MOAD | Kd=0.51uM | P25311,P25311,P25311 | Zinc-alpha-2-glycoprotein,Zinc-alpha-2-glycoprotein,Zinc-alpha-2-glycoprotein | CN(C)c1cccc2c(S(=O)(=O)NCCCCCCCCCCC(=O)[O-])cccc12 | 433.594 | 3.4449 | 89.54 | 14 | 30 | 1 | 5 | 0.461051 |
6r2u | 2.49 | 2,019 | 11D | B | 306 | kd | = | 0.51 | uM | -6.29243 | MOAD | Kd=0.51uM | P25311,P25311 | Zinc-alpha-2-glycoprotein,Zinc-alpha-2-glycoprotein | CN(C)c1cccc2c(S(=O)(=O)NCCCCCCCCCCC(=O)[O-])cccc12 | 433.594 | 3.4449 | 89.54 | 14 | 30 | 1 | 5 | 0.461051 |
6r2u | 2.49 | 2,019 | 11D | B | 305 | kd | = | 0.51 | uM | -6.29243 | MOAD | Kd=0.51uM | P25311 | Zinc-alpha-2-glycoprotein | CN(C)c1cccc2c(S(=O)(=O)NCCCCCCCCCCC(=O)[O-])cccc12 | 433.594 | 3.4449 | 89.54 | 14 | 30 | 1 | 5 | 0.461051 |
6r2u | 2.49 | 2,019 | 11D | C | 301 | kd | = | 0.51 | uM | -6.29243 | MOAD | Kd=0.51uM | P25311,P25311,P25311 | Zinc-alpha-2-glycoprotein,Zinc-alpha-2-glycoprotein,Zinc-alpha-2-glycoprotein | CN(C)c1cccc2c(S(=O)(=O)NCCCCCCCCCCC(=O)[O-])cccc12 | 433.594 | 3.4449 | 89.54 | 14 | 30 | 1 | 5 | 0.461051 |
6r2u | 2.49 | 2,019 | 11D | D | 301 | kd | = | 0.51 | uM | -6.29243 | MOAD | Kd=0.51uM | P25311,P25311 | Zinc-alpha-2-glycoprotein,Zinc-alpha-2-glycoprotein | CN(C)c1cccc2c(S(=O)(=O)NCCCCCCCCCCC(=O)[O-])cccc12 | 433.594 | 3.4449 | 89.54 | 14 | 30 | 1 | 5 | 0.461051 |
6r2u | 2.49 | 2,019 | 11D | E | 301 | kd | = | 0.51 | uM | -6.29243 | MOAD | Kd=0.51uM | P25311,P25311 | Zinc-alpha-2-glycoprotein,Zinc-alpha-2-glycoprotein | CN(C)c1cccc2c(S(=O)(=O)NCCCCCCCCCCC(=O)[O-])cccc12 | 433.594 | 3.4449 | 89.54 | 14 | 30 | 1 | 5 | 0.461051 |
6r2u | 2.49 | 2,019 | 11D | F | 301 | kd | = | 0.51 | uM | -6.29243 | MOAD | Kd=0.51uM | P25311,P25311 | Zinc-alpha-2-glycoprotein,Zinc-alpha-2-glycoprotein | CN(C)c1cccc2c(S(=O)(=O)NCCCCCCCCCCC(=O)[O-])cccc12 | 433.594 | 3.4449 | 89.54 | 14 | 30 | 1 | 5 | 0.461051 |
6r3k | 2.2 | 2,019 | JQT | B | 201 | ic50 | = | 1.85 | nM | -8.732828 | BindingDB | IC50=1.85nM | Q9NZQ7,Q9NZQ7,Q9NZQ7 | Programmed cell death 1 ligand 1,Programmed cell death 1 ligand 1,Programmed cell death 1 ligand 1 | Cc1c(COc2cc(OCc3cccc(C#N)c3)c(C[N@@H+]3C[C@H](O)C[C@H]3C(=O)[O-])cc2Cl)cccc1-c1ccc2c(c1)OCCO2 | 641.12 | 3.3843 | 125.51 | 10 | 46 | 2 | 8 | 0.270363 |
6r3k | 2.2 | 2,019 | JQT | D | 201 | ic50 | = | 1.85 | nM | -8.732828 | BindingDB | IC50=1.85nM | Q9NZQ7,Q9NZQ7,Q9NZQ7 | Programmed cell death 1 ligand 1,Programmed cell death 1 ligand 1,Programmed cell death 1 ligand 1 | Cc1c(COc2cc(OCc3cccc(C#N)c3)c(C[N@H+]3C[C@H](O)C[C@H]3C(=O)[O-])cc2Cl)cccc1-c1ccc2c(c1)OCCO2 | 641.12 | 3.3843 | 125.51 | 10 | 46 | 2 | 8 | 0.270363 |
6r3s | 2.19 | 2,020 | JRE | A | 501 | ic50 | = | 910 | nM | -6.040959 | MOAD | ic50=910.0nM | P49336 | Cyclin-dependent kinase 8 | C[C@H](O)c1c(Cl)cncc1-c1cnc2c(c1)CCCN2C(N)=O | 332.791 | 2.6816 | 92.34 | 2 | 23 | 2 | 4 | 0.883885 |
6r4k | 2.13 | 2,019 | JSK | A | 501 | ki | = | 51 | uM | -4.29243 | MOAD | Ki=51.0uM | P22073,P22073 | Beta-glucosidase A,Beta-glucosidase A | N=NNCCOCCOc1ccc(-c2cn(C[C@@H]3[NH2+]C[C@@H](O)[C@H]3O)nn2)cc1 | 392.44 | -1.45653 | 154.48 | 11 | 28 | 5 | 9 | 0.177863 |
6r4k | 2.13 | 2,019 | JSK | B | 501 | ki | = | 51 | uM | -4.29243 | MOAD | Ki=51.0uM | P22073,P22073 | Beta-glucosidase A,Beta-glucosidase A | N=NNCCOCCOc1ccc(-c2cn(C[C@@H]3[NH2+]C[C@@H](O)[C@H]3O)nn2)cc1 | 392.44 | -1.45653 | 154.48 | 11 | 28 | 5 | 9 | 0.177863 |
6r5n | 2.0 | 2,020 | NOJ | A | 802 | ki | = | 4.4 | mM | -2.356547 | MOAD | Ki=4.4mM | Q9I311,Q9I311 | Periplasmic beta-glucosidase,Periplasmic beta-glucosidase | OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O | 164.181 | -3.993 | 97.53 | 1 | 11 | 5 | 4 | 0.272743 |
6r5n | 2.0 | 2,020 | NOJ | B | 802 | ki | = | 4.4 | mM | -2.356547 | MOAD | Ki=4.4mM | Q9I311,Q9I311 | Periplasmic beta-glucosidase,Periplasmic beta-glucosidase | OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O | 164.181 | -3.993 | 97.53 | 1 | 11 | 5 | 4 | 0.272743 |
6r6f | 1.2 | 2,019 | EA3 | A | 302 | kd | = | 10 | nM | -8 | BindingDB | Kd=10.0nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1cc(C(=O)NCCO)c(SC2CCCCC2)cc1Cl | 392.93 | 2.1343 | 109.49 | 6 | 24 | 3 | 5 | 0.686548 |
6r6j | 1.55 | 2,020 | JTW | A | 304 | kd | = | 0.12 | nM | -9.920819 | MOAD | Kd=0.12nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1cc(C(=O)NCCO)c(S(=O)(=O)c2ccccc2)cc1Cl | 418.88 | 0.5423 | 143.63 | 6 | 26 | 3 | 6 | 0.624174 |
6r6y | 1.38 | 2,020 | EA3 | A | 305 | kd | = | 0.008 | nM | -11.09691 | MOAD | Kd=0.008nM | O43570 | Carbonic anhydrase 12 | NS(=O)(=O)c1cc(C(=O)NCCO)c(SC2CCCCC2)cc1Cl | 392.93 | 2.1343 | 109.49 | 6 | 24 | 3 | 5 | 0.686548 |
6r6y | 1.38 | 2,020 | EA3 | B | 305 | kd | = | 0.008 | nM | -11.09691 | MOAD | Kd=0.008nM | O43570 | Carbonic anhydrase 12 | NS(=O)(=O)c1cc(C(=O)NCCO)c(SC2CCCCC2)cc1Cl | 392.93 | 2.1343 | 109.49 | 6 | 24 | 3 | 5 | 0.686548 |
6r6y | 1.38 | 2,020 | EA3 | C | 305 | kd | = | 0.008 | nM | -11.09691 | MOAD | Kd=0.008nM | O43570 | Carbonic anhydrase 12 | NS(=O)(=O)c1cc(C(=O)NCCO)c(SC2CCCCC2)cc1Cl | 392.93 | 2.1343 | 109.49 | 6 | 24 | 3 | 5 | 0.686548 |
6r6y | 1.38 | 2,020 | EA3 | D | 303 | kd | = | 0.008 | nM | -11.09691 | MOAD | Kd=0.008nM | O43570 | Carbonic anhydrase 12 | NS(=O)(=O)c1cc(C(=O)NCCO)c(SC2CCCCC2)cc1Cl | 392.93 | 2.1343 | 109.49 | 6 | 24 | 3 | 5 | 0.686548 |
6r71 | 2.0 | 2,020 | JTW | A | 303 | kd | = | 0.12 | nM | -9.920819 | MOAD | Kd=0.12nM | O43570 | Carbonic anhydrase 12 | NS(=O)(=O)c1cc(C(=O)NCCO)c(S(=O)(=O)c2ccccc2)cc1Cl | 418.88 | 0.5423 | 143.63 | 6 | 26 | 3 | 6 | 0.624174 |
6r71 | 2.0 | 2,020 | JTW | B | 302 | kd | = | 0.12 | nM | -9.920819 | MOAD | Kd=0.12nM | O43570 | Carbonic anhydrase 12 | NS(=O)(=O)c1cc(C(=O)NCCO)c(S(=O)(=O)c2ccccc2)cc1Cl | 418.88 | 0.5423 | 143.63 | 6 | 26 | 3 | 6 | 0.624174 |
6r7d | 2.35 | 2,019 | JUQ | A | 201 | ic50 | = | 2.4 | nM | -8.619789 | MOAD | ic50=2.4nM | Q16873,Q16873 | Leukotriene C4 synthase,Leukotriene C4 synthase | COc1nc(C(=O)[C@H]2C[C@@H]2C(=O)[O-])ncc1N(CC1CC1)c1cccc2ccccc12 | 416.457 | 2.7552 | 95.45 | 8 | 31 | 0 | 7 | 0.521127 |
6r7d | 2.35 | 2,019 | JUQ | B | 201 | ic50 | = | 2.4 | nM | -8.619789 | MOAD | ic50=2.4nM | Q16873,Q16873 | Leukotriene C4 synthase,Leukotriene C4 synthase | COc1nc(C(=O)[C@H]2C[C@@H]2C(=O)[O-])ncc1N(CC1CC1)c1cccc2ccccc12 | 416.457 | 2.7552 | 95.45 | 8 | 31 | 0 | 7 | 0.521127 |
6r7d | 2.35 | 2,019 | JUQ | C | 201 | ic50 | = | 2.4 | nM | -8.619789 | MOAD | ic50=2.4nM | Q16873,Q16873 | Leukotriene C4 synthase,Leukotriene C4 synthase | COc1nc(C(=O)[C@H]2C[C@@H]2C(=O)[O-])ncc1N(CC1CC1)c1cccc2ccccc12 | 416.457 | 2.7552 | 95.45 | 8 | 31 | 0 | 7 | 0.521127 |
6r7d | 2.35 | 2,019 | JUQ | D | 201 | ic50 | = | 2.4 | nM | -8.619789 | MOAD | ic50=2.4nM | Q16873,Q16873 | Leukotriene C4 synthase,Leukotriene C4 synthase | COc1nc(C(=O)[C@H]2C[C@@H]2C(=O)[O-])ncc1N(CC1CC1)c1cccc2ccccc12 | 416.457 | 2.7552 | 95.45 | 8 | 31 | 0 | 7 | 0.521127 |
6r7d | 2.35 | 2,019 | JUQ | E | 201 | ic50 | = | 2.4 | nM | -8.619789 | MOAD | ic50=2.4nM | Q16873,Q16873 | Leukotriene C4 synthase,Leukotriene C4 synthase | COc1nc(C(=O)[C@H]2C[C@@H]2C(=O)[O-])ncc1N(CC1CC1)c1cccc2ccccc12 | 416.457 | 2.7552 | 95.45 | 8 | 31 | 0 | 7 | 0.521127 |
6r7d | 2.35 | 2,019 | JUQ | F | 201 | ic50 | = | 2.4 | nM | -8.619789 | MOAD | ic50=2.4nM | Q16873,Q16873 | Leukotriene C4 synthase,Leukotriene C4 synthase | COc1nc(C(=O)[C@H]2C[C@@H]2C(=O)[O-])ncc1N(CC1CC1)c1cccc2ccccc12 | 416.457 | 2.7552 | 95.45 | 8 | 31 | 0 | 7 | 0.521127 |
6r7d | 2.35 | 2,019 | JUQ | G | 201 | ic50 | = | 2.4 | nM | -8.619789 | MOAD | ic50=2.4nM | Q16873,Q16873 | Leukotriene C4 synthase,Leukotriene C4 synthase | COc1nc(C(=O)[C@H]2C[C@@H]2C(=O)[O-])ncc1N(CC1CC1)c1cccc2ccccc12 | 416.457 | 2.7552 | 95.45 | 8 | 31 | 0 | 7 | 0.521127 |
6r7d | 2.35 | 2,019 | JUQ | H | 201 | ic50 | = | 2.4 | nM | -8.619789 | MOAD | ic50=2.4nM | Q16873,Q16873 | Leukotriene C4 synthase,Leukotriene C4 synthase | COc1nc(C(=O)[C@H]2C[C@@H]2C(=O)[O-])ncc1N(CC1CC1)c1cccc2ccccc12 | 416.457 | 2.7552 | 95.45 | 8 | 31 | 0 | 7 | 0.521127 |
6r7d | 2.35 | 2,019 | JUQ | I | 201 | ic50 | = | 2.4 | nM | -8.619789 | MOAD | ic50=2.4nM | Q16873,Q16873 | Leukotriene C4 synthase,Leukotriene C4 synthase | COc1nc(C(=O)[C@H]2C[C@@H]2C(=O)[O-])ncc1N(CC1CC1)c1cccc2ccccc12 | 416.457 | 2.7552 | 95.45 | 8 | 31 | 0 | 7 | 0.521127 |
6r7d | 2.35 | 2,019 | JUQ | J | 201 | ic50 | = | 2.4 | nM | -8.619789 | MOAD | ic50=2.4nM | Q16873,Q16873,Q16873 | Leukotriene C4 synthase,Leukotriene C4 synthase,Leukotriene C4 synthase | COc1nc(C(=O)[C@H]2C[C@@H]2C(=O)[O-])ncc1N(CC1CC1)c1cccc2ccccc12 | 416.457 | 2.7552 | 95.45 | 8 | 31 | 0 | 7 | 0.521127 |
6r7d | 2.35 | 2,019 | JUQ | K | 201 | ic50 | = | 2.4 | nM | -8.619789 | MOAD | ic50=2.4nM | Q16873,Q16873 | Leukotriene C4 synthase,Leukotriene C4 synthase | COc1nc(C(=O)[C@H]2C[C@@H]2C(=O)[O-])ncc1N(CC1CC1)c1cccc2ccccc12 | 416.457 | 2.7552 | 95.45 | 8 | 31 | 0 | 7 | 0.521127 |
6r7d | 2.35 | 2,019 | JUQ | L | 201 | ic50 | = | 2.4 | nM | -8.619789 | MOAD | ic50=2.4nM | Q16873,Q16873 | Leukotriene C4 synthase,Leukotriene C4 synthase | COc1nc(C(=O)[C@H]2C[C@@H]2C(=O)[O-])ncc1N(CC1CC1)c1cccc2ccccc12 | 416.457 | 2.7552 | 95.45 | 8 | 31 | 0 | 7 | 0.521127 |
6r7j | 1.84 | 2,019 | JUN | A | 601 | ic50 | = | 0 | M | -8 | MOAD | ic50=1e-08M | P51449 | Nuclear receptor ROR-gamma | CCS(=O)(=O)c1ccc([C@@H](NC(C)=O)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1 | 526.455 | 3.6083 | 112.57 | 7 | 35 | 3 | 5 | 0.477597 |
6r7k | 1.54 | 2,019 | JUH | A | 601 | ic50 | = | 0 | M | -8 | MOAD | ic50=1e-08M | P51449 | Nuclear receptor ROR-gamma | CCS(=O)(=O)c1ccc([C@@H](NC(=O)Cc2ccccc2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1 | 602.553 | 4.8311 | 112.57 | 9 | 41 | 3 | 5 | 0.304017 |
6r8g | 2.0 | 2,020 | NAD | C | 401 | kd | = | 172 | uM | -3.764472 | MOAD | Kd=172.0uM | Q6VVP7,Q6VVP7 | Malate dehydrogenase,Malate dehydrogenase | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
6r8l | 1.64 | 2,019 | JUZ | A | 301 | kd | = | 0.006 | uM | -8.221849 | MOAD | Kd=0.006uM | P30405 | Peptidyl-prolyl cis-trans isomerase F, mitochondrial | CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)NCc1ccc2c(c1)[C@@H]1C[C@H](N2)[C@H](O)CO1 | 496.633 | 3.1878 | 102.93 | 6 | 35 | 4 | 6 | 0.458344 |
6r8o | 1.36 | 2,019 | JV2 | A | 304 | kd | = | 0.67 | uM | -6.173925 | MOAD | Kd=0.67uM | P30405 | Peptidyl-prolyl cis-trans isomerase F, mitochondrial | CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)NCc1ccc2c(c1)[C@H]1C[C@@H](N2)[C@H](O)CO1 | 496.633 | 3.1878 | 102.93 | 6 | 35 | 4 | 6 | 0.458344 |
6r8p | 1.45 | 2,019 | JVB | A | 517 | ic50 | = | 33 | uM | -4.481486 | MOAD | ic50=33.0uM | Q6P988 | Palmitoleoyl-protein carboxylesterase NOTUM | Cc1ccccc1OCC(=O)Nc1cccnc1 | 242.278 | 2.40752 | 51.22 | 4 | 18 | 1 | 3 | 0.895282 |
6r8q | 1.5 | 2,019 | JV5 | A | 515 | ic50 | = | 0.12 | uM | -6.920819 | MOAD | ic50=0.12uM | Q6P988 | Palmitoleoyl-protein carboxylesterase NOTUM | Cc1ccccc1OCC(=O)Nc1ccc2[nH]nnc2c1 | 282.303 | 2.28382 | 79.9 | 4 | 21 | 2 | 4 | 0.769042 |
6r8r | 1.27 | 2,019 | JV8 | A | 502 | ic50 | = | 0.085 | uM | -7.070581 | MOAD | ic50=0.085uM | Q6P988 | Palmitoleoyl-protein carboxylesterase NOTUM | Cc1ccccc1OCC(=O)Nc1ccc2cnccc2c1 | 292.338 | 3.56072 | 51.22 | 4 | 22 | 1 | 3 | 0.799596 |
6r8w | 1.4 | 2,019 | JVH | A | 303 | kd | = | 1.2 | uM | -5.920819 | MOAD | Kd=1.2uM | P30405 | Peptidyl-prolyl cis-trans isomerase F, mitochondrial | O=C(CN1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O)NCc1ccc2c(c1)[C@H]1C[C@@H](N2)[C@H](O)CO1 | 425.485 | 0.9503 | 107.97 | 4 | 31 | 3 | 6 | 0.620274 |
6r9s | 2.0 | 2,019 | JVN | A | 302 | kd | = | 7.1 | mM | -2.148742 | MOAD | Kd=7.1mM | P30405 | Peptidyl-prolyl cis-trans isomerase F, mitochondrial | O[C@@H]1CO[C@@H]2C[C@H]1Nc1ccc(F)cc12 | 209.22 | 1.4421 | 41.49 | 0 | 15 | 2 | 3 | 0.679024 |
6r9s | 2.0 | 2,019 | JVN | A | 301 | kd | = | 7.1 | mM | -2.148742 | MOAD | Kd=7.1mM | P30405 | Peptidyl-prolyl cis-trans isomerase F, mitochondrial | O[C@@H]1CO[C@@H]2C[C@H]1Nc1ccc(F)cc12 | 209.22 | 1.4421 | 41.49 | 0 | 15 | 2 | 3 | 0.679024 |
6r9u | 1.26 | 2,019 | JVQ | A | 301 | kd | = | 7.5 | mM | -2.124939 | MOAD | Kd=7.5mM | P30405 | Peptidyl-prolyl cis-trans isomerase F, mitochondrial | CCN1Cc2cc3c(cc2NCCC1=O)OCO3 | 248.282 | 1.5794 | 50.8 | 1 | 18 | 1 | 4 | 0.819459 |
6r9w | 1.75 | 2,019 | JVZ | A | 301 | ic50 | = | 0.22 | uM | -6.657577 | MOAD | ic50=0.22uM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | O[C@H](COc1ccc2c(c1)CCC2)Cn1cnc2ccccc21 | 308.381 | 2.9649 | 47.28 | 5 | 23 | 1 | 4 | 0.78807 |
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