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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6fnj | 1.239 | 2,018 | DWT | A | 1001 | kd | = | 142 | nM | -6.847712 | MOAD | Kd=142.0nM | P54760 | Ephrin type-B receptor 4 | Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12 | 503.488 | 5.74842 | 97.62 | 5 | 37 | 2 | 7 | 0.317106 |
6fnj | 1.239 | 2,018 | DWT | B | 1001 | kd | = | 142 | nM | -6.847712 | MOAD | Kd=142.0nM | P54760 | Ephrin type-B receptor 4 | Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12 | 503.488 | 5.74842 | 97.62 | 5 | 37 | 2 | 7 | 0.317106 |
6fnm | 1.157 | 2,018 | 1N1 | A | 1001 | kd | = | 0.34 | nM | -9.468521 | BindingDB | Kd=0.34nM | P54760 | Ephrin type-B receptor 4 | Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1 | 489.025 | 1.89644 | 107.71 | 7 | 33 | 4 | 8 | 0.402025 |
6fnq | 1.75 | 2,018 | AVJ | A | 401 | kd | = | 26 | uM | -4.585027 | MOAD | Kd=26.0uM | A0R5M8 | Histidine N-alpha-methyltransferase | C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)[O-] | 197.238 | -1.2231 | 68.81 | 4 | 14 | 1 | 3 | 0.614871 |
6fnq | 1.75 | 2,018 | AVJ | B | 401 | kd | = | 26 | uM | -4.585027 | MOAD | Kd=26.0uM | A0R5M8 | Histidine N-alpha-methyltransferase | C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)[O-] | 197.238 | -1.2231 | 68.81 | 4 | 14 | 1 | 3 | 0.614871 |
6fnr | 1.83 | 2,018 | DYT | A | 403 | ki | = | 2.6 | uM | -5.585027 | MOAD | Ki=2.6uM | A0R5M8 | Histidine N-alpha-methyltransferase | O=C([O-])[C@@H](Cl)Cc1cnc[nH]1 | 173.579 | -0.6905 | 68.81 | 3 | 11 | 1 | 3 | 0.615543 |
6fnr | 1.83 | 2,018 | DYT | B | 402 | ki | = | 2.6 | uM | -5.585027 | MOAD | Ki=2.6uM | A0R5M8 | Histidine N-alpha-methyltransferase | O=C([O-])[C@@H](Cl)Cc1cnc[nH]1 | 173.579 | -0.6905 | 68.81 | 3 | 11 | 1 | 3 | 0.615543 |
6fns | 1.85 | 2,018 | DY8 | A | 401 | ki | = | 93 | uM | -4.031517 | MOAD | Ki=93.0uM | A0R5M8 | Histidine N-alpha-methyltransferase | O=C([O-])[C@H](Cc1cnc[nH]1)[NH+]1CCOCC1 | 225.248 | -3.0142 | 82.48 | 4 | 16 | 2 | 4 | 0.571418 |
6fns | 1.85 | 2,018 | DY8 | B | 401 | ki | = | 93 | uM | -4.031517 | MOAD | Ki=93.0uM | A0R5M8 | Histidine N-alpha-methyltransferase | O=C([O-])[C@H](Cc1cnc[nH]1)[NH+]1CCOCC1 | 225.248 | -3.0142 | 82.48 | 4 | 16 | 2 | 4 | 0.571418 |
6fnt | 1.9 | 2,018 | AVO | A | 401 | ki | = | 21 | uM | -4.677781 | MOAD | Ki=21.0uM | A0R5M8 | Histidine N-alpha-methyltransferase | O=C([O-])[C@H](Cc1cnc[nH]1)[NH+]1CCCC1 | 209.249 | -2.2506 | 73.25 | 4 | 15 | 2 | 3 | 0.588109 |
6fnt | 1.9 | 2,018 | AVO | B | 401 | ki | = | 21 | uM | -4.677781 | MOAD | Ki=21.0uM | A0R5M8 | Histidine N-alpha-methyltransferase | O=C([O-])[C@H](Cc1cnc[nH]1)[NH+]1CCCC1 | 209.249 | -2.2506 | 73.25 | 4 | 15 | 2 | 3 | 0.588109 |
6fnx | 1.19 | 2,018 | DYZ | A | 201 | ic50 | = | 12.6 | uM | -4.899629 | MOAD | ic50=12.6uM | O60885 | Bromodomain-containing protein 4 | CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 | 270.292 | 0.9545 | 72.68 | 3 | 20 | 1 | 5 | 0.769941 |
6fo5 | 0.95 | 2,018 | DZH | A | 201 | kd | = | 0.19 | uM | -6.721246 | MOAD | Kd=0.19uM | O60885 | Bromodomain-containing protein 4 | CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1 | 522.587 | 1.7078 | 147.95 | 7 | 37 | 3 | 8 | 0.336574 |
6fo8 | 2.3 | 2,018 | DZT | 1 | 500 | ic50 | = | 18.4 | nM | -7.735182 | MOAD | ic50=18.4nM | Q9PTN2 | Vitamin D3 receptor A | C=C1/C(=C\C=C(/CCCCCC)c2cccc(CCCCCC(C)(C)O)c2)C[C@@H](O)C[C@@H]1O | 454.695 | 6.9124 | 60.69 | 13 | 33 | 3 | 3 | 0.283723 |
6fod | 2.5 | 2,018 | E05 | A | 4000 | ic50 | = | 7.11 | nM | -8.14813 | MOAD | ic50=7.11nM | Q9PTN2 | Vitamin D3 receptor A | C=C1/C(=C\C=C(/CC)c2cccc(CCCCCC(C)(C)O)c2)C[C@@H](O)C[C@@H]1O | 398.587 | 5.352 | 60.69 | 9 | 29 | 3 | 3 | 0.491323 |
6fp4 | 2.501 | 2,018 | E1T | A | 604 | ic50 | = | 1.1 | mM | -2.958607 | MOAD | ic50=1.1mM | G4V8J4 | Thioredoxin glutathione reductase | O=C([O-])c1ccc2cccnc2n1 | 173.151 | -0.0067 | 65.91 | 1 | 13 | 0 | 4 | 0.608057 |
6fqo | 1.35 | 2,018 | E2T | A | 1201 | ic50 | = | 0.14 | uM | -6.853872 | MOAD | ic50=0.14uM | Q92793,Q92793 | CREB-binding protein,CREB-binding protein | CCOc1ccc(C(C)=O)cc1-c1cc(NC(=O)c2ccco2)cc(-c2c(C)on(C)c2=O)c1 | 460.486 | 5.06732 | 103.68 | 7 | 34 | 1 | 7 | 0.386431 |
6fqo | 1.35 | 2,018 | E2T | B | 1201 | ic50 | = | 0.14 | uM | -6.853872 | MOAD | ic50=0.14uM | Q92793 | CREB-binding protein | CCOc1ccc(C(C)=O)cc1-c1cc(NC(=O)c2ccco2)cc(-c2c(C)on(C)c2=O)c1 | 460.486 | 5.06732 | 103.68 | 7 | 34 | 1 | 7 | 0.386431 |
6fqu | 1.43 | 2,018 | E3B | A | 1201 | ic50 | = | 2.2 | uM | -5.657577 | MOAD | ic50=2.2uM | Q92793 | CREB-binding protein | CCOc1ccc(C(C)=O)cc1-c1cccc(N2CCCC(F)(F)C2)c1 | 359.416 | 5.1904 | 29.54 | 5 | 26 | 0 | 3 | 0.688183 |
6fr0 | 1.5 | 2,018 | E3H | A | 1201 | ic50 | = | 0.146 | uM | -6.835647 | MOAD | ic50=0.146uM | Q92793,Q92793 | CREB-binding protein,CREB-binding protein | CCOc1ccc(C(C)=O)cc1-c1cc(NC(=O)c2ccco2)cc(-c2c(C)on(CC)c2=O)c1 | 474.513 | 5.55022 | 103.68 | 8 | 35 | 1 | 7 | 0.335888 |
6fr0 | 1.5 | 2,018 | E3H | B | 1201 | ic50 | = | 0.146 | uM | -6.835647 | MOAD | ic50=0.146uM | Q92793 | CREB-binding protein | CCOc1ccc(C(C)=O)cc1-c1cc(NC(=O)c2ccco2)cc(-c2c(C)on(CC)c2=O)c1 | 474.513 | 5.55022 | 103.68 | 8 | 35 | 1 | 7 | 0.335888 |
6fr2 | 2.262 | 2,018 | E3N | A | 601 | ic50 | = | 4.99 | nM | -8.301899 | MOAD | ic50=4.99nM | P34913 | Bifunctional epoxide hydrolase 2 | CC(C)S(=O)(=O)N1CCC2(CC1)C[C@@H](NC(=O)NCc1ccc(OC(F)(F)F)cc1)CCO2 | 493.548 | 3.1362 | 96.97 | 6 | 33 | 2 | 5 | 0.634851 |
6frf | 2.1 | 2,018 | E3T | A | 1201 | ic50 | = | 0.04 | uM | -7.39794 | MOAD | ic50=0.04uM | Q92793,Q92793 | CREB-binding protein,CREB-binding protein | CCOc1ccc(C(C)=O)cc1-c1cc(NC(=O)c2ccco2)cc(-c2c(C)noc2C)c1 | 444.487 | 6.07204 | 94.57 | 7 | 33 | 1 | 6 | 0.347614 |
6frf | 2.1 | 2,018 | E3T | B | 1201 | ic50 | = | 0.04 | uM | -7.39794 | MOAD | ic50=0.04uM | Q92793,Q92793 | CREB-binding protein,CREB-binding protein | CCOc1ccc(C(C)=O)cc1-c1cc(NC(=O)c2ccco2)cc(-c2c(C)noc2C)c1 | 444.487 | 6.07204 | 94.57 | 7 | 33 | 1 | 6 | 0.347614 |
6frf | 2.1 | 2,018 | E3T | C | 1201 | ic50 | = | 0.04 | uM | -7.39794 | MOAD | ic50=0.04uM | Q92793,Q92793,Q92793 | CREB-binding protein,CREB-binding protein,CREB-binding protein | CCOc1ccc(C(C)=O)cc1-c1cc(NC(=O)c2ccco2)cc(-c2c(C)noc2C)c1 | 444.487 | 6.07204 | 94.57 | 7 | 33 | 1 | 6 | 0.347614 |
6frf | 2.1 | 2,018 | E3T | D | 1201 | ic50 | = | 0.04 | uM | -7.39794 | MOAD | ic50=0.04uM | Q92793,Q92793,Q92793 | CREB-binding protein,CREB-binding protein,CREB-binding protein | CCOc1ccc(C(C)=O)cc1-c1cc(NC(=O)c2ccco2)cc(-c2c(C)noc2C)c1 | 444.487 | 6.07204 | 94.57 | 7 | 33 | 1 | 6 | 0.347614 |
6fs0 | 2.25 | 2,018 | E4W | A | 401 | kd | = | 0.00017 | uM | -9.769551 | MOAD | Kd=0.00017uM | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1c2c(nn1C)CSCc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCCc1c(C(=O)[O-])n(C)c3c-2c(Cl)ccc13 | 671.268 | 6.84152 | 89.93 | 1 | 46 | 0 | 10 | 0.189228 |
6fs1 | 1.6 | 2,018 | E4Q | A | 401 | kd | = | 0.098 | uM | -7.008774 | MOAD | Kd=0.098uM | Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(CSCc2nn(C)c(C)c2-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)[O-])[nH]c23)nn1C | 592.745 | 5.88044 | 100.79 | 11 | 43 | 1 | 8 | 0.188673 |
6fs1 | 1.6 | 2,018 | E4Q | B | 403 | kd | = | 0.098 | uM | -7.008774 | MOAD | Kd=0.098uM | Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(CSCc2nn(C)c(C)c2-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)[O-])[nH]c23)nn1C | 592.745 | 5.88044 | 100.79 | 11 | 43 | 1 | 8 | 0.188673 |
6fsy | 1.34 | 2,018 | E5Q | A | 203 | kd | = | 247 | nM | -6.607303 | BindingDB | IC50=166nM,Kd=247nM | O60885 | Bromodomain-containing protein 4 | Cc1noc(C)c1-c1cc(O)cc([C@@H](O)c2cccnc2)c1 | 296.326 | 3.14074 | 79.38 | 3 | 22 | 2 | 5 | 0.775879 |
6ft3 | 1.28 | 2,018 | E5T | A | 202 | ic50 | = | 377 | nM | -6.423659 | BindingDB | IC50=377nM | O60885 | Bromodomain-containing protein 4 | Cc1noc(C)c1-c1cc(O)cc([C@H](O)C2CC2)c1 | 259.305 | 3.10744 | 66.49 | 3 | 19 | 2 | 4 | 0.888407 |
6ft4 | 1.34 | 2,018 | E5W | A | 201 | ic50 | = | 235 | nM | -6.628932 | BindingDB | IC50=235nM | O60885 | Bromodomain-containing protein 4 | Cc1noc(C)c1-c1cc(O)cc(C[NH+]2CCC(F)(F)CC2)c1 | 323.363 | 2.47804 | 50.7 | 3 | 23 | 2 | 3 | 0.912287 |
6ftf | 1.09151939067 | 2,019 | 7CI | B | 604 | kd | = | 57 | nM | -7.244125 | MOAD | Kd=57.0nM | Q4DSV5 | Protein kinase A regulatory subunit, putative | N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12 | 292.251 | -1.79222 | 144.39 | 2 | 21 | 4 | 8 | 0.511122 |
6ftf | 1.09151939067 | 2,019 | 7CI | B | 605 | kd | = | 57 | nM | -7.244125 | MOAD | Kd=57.0nM | Q4DSV5 | Protein kinase A regulatory subunit, putative | N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12 | 292.251 | -1.79222 | 144.39 | 2 | 21 | 4 | 8 | 0.511122 |
6ftm | 2.1 | 2,019 | E6Z | A | 1026 | ki | = | 631 | nM | -6.199971 | BindingDB | Ki=631nM | Q8WQX9 | Phosphodiesterase | COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(N)=O | 419.525 | 3.3835 | 84.99 | 3 | 31 | 1 | 4 | 0.462991 |
6ftm | 2.1 | 2,019 | E6Z | B | 1013 | ki | = | 631 | nM | -6.199971 | BindingDB | Ki=631nM | Q8WQX9 | Phosphodiesterase | COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(N)=O | 419.525 | 3.3835 | 84.99 | 3 | 31 | 1 | 4 | 0.462991 |
6ftn | 2.0 | 2,018 | E78 | A | 1101 | ic50 | = | 200 | nM | -6.69897 | MOAD | ic50=200.0nM | O35904 | Phosphor inositol 3 kinase | CC(=O)Nc1nc(C)c(-c2cc(C)c3c(c2)CN([C@@H](C)C2CC2)C3=O)s1 | 369.49 | 4.13964 | 62.3 | 4 | 26 | 1 | 4 | 0.880925 |
6fty | 1.67 | 2,018 | E7H | A | 301 | kd | >= | 2,000,000 | nM | -2.69897 | BindingDB | Kd=>2000000nM | P00746 | Complement factor D | NC(=O)c1cc2c(NC(=O)[C@@]34C[C@@H]5C[C@@H](C[C@@]([NH3+])(C5)C3)C4)cccc2[nH]1 | 353.446 | 1.7862 | 115.62 | 3 | 26 | 4 | 2 | 0.67339 |
6ftz | 1.67 | 2,018 | E7E | A | 301 | kd | = | 1,000 | uM | -3 | MOAD | Kd=1000.0uM | P00746 | Complement factor D | NC(=O)c1cc2c(C(=O)Nc3cccc(C[NH3+])c3)cccc2[nH]1 | 309.349 | 1.261 | 115.62 | 4 | 23 | 4 | 2 | 0.580701 |
6fu4 | 2.45 | 2,018 | HSM | A | 401 | kd | = | 639 | nM | -6.194499 | MOAD | Kd=639.0nM | Q9I0I4 | Probable chemotaxis transducer | [NH3+]CCc1c[nH]cn1 | 112.156 | -0.8059 | 56.32 | 2 | 8 | 2 | 1 | 0.516436 |
6fu4 | 2.45 | 2,018 | HSM | B | 401 | kd | = | 639 | nM | -6.194499 | MOAD | Kd=639.0nM | Q9I0I4 | Probable chemotaxis transducer | [NH3+]CCc1c[nH]cn1 | 112.156 | -0.8059 | 56.32 | 2 | 8 | 2 | 1 | 0.516436 |
6fu4 | 2.45 | 2,018 | HSM | C | 401 | kd | = | 639 | nM | -6.194499 | MOAD | Kd=639.0nM | Q9I0I4 | Probable chemotaxis transducer | [NH3+]CCc1c[nH]cn1 | 112.156 | -0.8059 | 56.32 | 2 | 8 | 2 | 1 | 0.516436 |
6fu4 | 2.45 | 2,018 | HSM | D | 401 | kd | = | 639 | nM | -6.194499 | MOAD | Kd=639.0nM | Q9I0I4 | Probable chemotaxis transducer | [NH3+]CCc1c[nH]cn1 | 112.156 | -0.8059 | 56.32 | 2 | 8 | 2 | 1 | 0.516436 |
6fug | 2.21 | 2,018 | E85 | A | 301 | kd | = | 50 | uM | -4.30103 | MOAD | Kd=50.0uM | P00746 | Complement factor D | [NH3+]Cc1cccc(Nc2n[nH]c3ncnc(Nc4cccc(O)c4)c23)c1 | 348.39 | 2.2876 | 126.39 | 5 | 26 | 5 | 6 | 0.37656 |
6fug | 2.21 | 2,018 | E85 | B | 301 | kd | = | 50 | uM | -4.30103 | MOAD | Kd=50.0uM | P00746 | Complement factor D | [NH3+]Cc1cccc(Nc2n[nH]c3ncnc(Nc4cccc(O)c4)c23)c1 | 348.39 | 2.2876 | 126.39 | 5 | 26 | 5 | 6 | 0.37656 |
6fug | 2.21 | 2,018 | E85 | C | 301 | kd | = | 50 | uM | -4.30103 | MOAD | Kd=50.0uM | P00746 | Complement factor D | [NH3+]Cc1cccc(Nc2n[nH]c3ncnc(Nc4cccc(O)c4)c23)c1 | 348.39 | 2.2876 | 126.39 | 5 | 26 | 5 | 6 | 0.37656 |
6fug | 2.21 | 2,018 | E85 | D | 301 | kd | = | 50 | uM | -4.30103 | MOAD | Kd=50.0uM | P00746 | Complement factor D | [NH3+]Cc1cccc(Nc2n[nH]c3ncnc(Nc4cccc(O)c4)c23)c1 | 348.39 | 2.2876 | 126.39 | 5 | 26 | 5 | 6 | 0.37656 |
6fug | 2.21 | 2,018 | E85 | E | 301 | kd | = | 50 | uM | -4.30103 | MOAD | Kd=50.0uM | P00746 | Complement factor D | [NH3+]Cc1cccc(Nc2n[nH]c3ncnc(Nc4cccc(O)c4)c23)c1 | 348.39 | 2.2876 | 126.39 | 5 | 26 | 5 | 6 | 0.37656 |
6fug | 2.21 | 2,018 | E85 | F | 301 | kd | = | 50 | uM | -4.30103 | MOAD | Kd=50.0uM | P00746 | Complement factor D | [NH3+]Cc1cccc(Nc2n[nH]c3ncnc(Nc4cccc(O)c4)c23)c1 | 348.39 | 2.2876 | 126.39 | 5 | 26 | 5 | 6 | 0.37656 |
6fuh | 1.37 | 2,018 | E88 | A | 301 | kd | = | 170 | uM | -3.769551 | MOAD | Kd=170.0uM | P00746 | Complement factor D | CC(C)[C@H](Nc1nc(Nc2cccc(C[NH3+])c2)c2ccccc2n1)C(=O)[O-] | 365.437 | 1.3017 | 117.61 | 7 | 27 | 3 | 6 | 0.580846 |
6fui | 1.38 | 2,018 | E7W | A | 301 | kd | = | 35 | uM | -4.455932 | MOAD | Kd=35.0uM | P00746 | Complement factor D | [NH3+]Cc1cccc(Nc2nc(N[C@H]3CCCC[C@H]3C(=O)[O-])nc3ccccc23)c1 | 391.475 | 1.8359 | 117.61 | 6 | 29 | 3 | 6 | 0.59008 |
6fuj | 2.25 | 2,018 | E8B | A | 301 | ic50 | = | 120 | uM | -3.920819 | MOAD | ic50=120.0uM | P00746 | Complement factor D | CC(C)CC(=O)Nc1cccc(-c2cccc(C[NH3+])c2)c1 | 283.395 | 3.0801 | 56.74 | 5 | 21 | 2 | 1 | 0.870174 |
6fuj | 2.25 | 2,018 | E8B | B | 301 | ic50 | = | 120 | uM | -3.920819 | MOAD | ic50=120.0uM | P00746,P00746 | Complement factor D,Complement factor D | CC(C)CC(=O)Nc1cccc(-c2cccc(C[NH3+])c2)c1 | 283.395 | 3.0801 | 56.74 | 5 | 21 | 2 | 1 | 0.870174 |
6fuj | 2.25 | 2,018 | E8B | C | 301 | ic50 | = | 120 | uM | -3.920819 | MOAD | ic50=120.0uM | P00746,P00746 | Complement factor D,Complement factor D | CC(C)CC(=O)Nc1cccc(-c2cccc(C[NH3+])c2)c1 | 283.395 | 3.0801 | 56.74 | 5 | 21 | 2 | 1 | 0.870174 |
6ful | 1.649 | 2,018 | PG0 | A | 1510 | ic50 | = | 12 | uM | -4.920819 | MOAD | ic50=12.0uM | O15550 | Lysine-specific demethylase 6A | COCCOCCO | 120.148 | -0.3583 | 38.69 | 5 | 8 | 1 | 3 | 0.503511 |
6fut | 1.5 | 2,018 | E82 | A | 301 | kd | = | 20 | uM | -4.69897 | MOAD | Kd=20.0uM | P00746 | Complement factor D | [NH3+]Cc1cccc(-c2cccc(C(=O)N[C@H]3CCCc4ccccc43)c2)c1 | 357.477 | 3.9029 | 56.74 | 4 | 27 | 2 | 1 | 0.730856 |
6fv9 | 2.48 | 2,019 | E8H | A | 1006 | ki | = | 21 | nM | -7.677781 | BindingDB | Ki=21nM | Q8WQX9 | Phosphodiesterase | COc1ccc(C2=NN(C3CCN(C(=O)CN4C(=O)CCC4=O)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC | 508.575 | 1.9725 | 108.82 | 6 | 37 | 0 | 7 | 0.429482 |
6fv9 | 2.48 | 2,019 | E8H | B | 1004 | ki | = | 21 | nM | -7.677781 | BindingDB | Ki=21nM | Q8WQX9 | Phosphodiesterase | COc1ccc(C2=NN(C3CCN(C(=O)CN4C(=O)CCC4=O)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC | 508.575 | 1.9725 | 108.82 | 6 | 37 | 0 | 7 | 0.429482 |
6fvz | 1.8 | 2,018 | E8Z | A | 602 | ki | = | 55 | nM | -7.259637 | MOAD | Ki=55.0nM | P27338 | Amine oxidase [flavin-containing] B | Cc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1C | 293.322 | 3.66214 | 59.31 | 2 | 22 | 1 | 3 | 0.784038 |
6fvz | 1.8 | 2,018 | E8Z | B | 602 | ki | = | 55 | nM | -7.259637 | MOAD | Ki=55.0nM | P27338 | Amine oxidase [flavin-containing] B | Cc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1C | 293.322 | 3.66214 | 59.31 | 2 | 22 | 1 | 3 | 0.784038 |
6fw0 | 1.6 | 2,018 | E92 | A | 602 | ki | = | 17 | nM | -7.769551 | MOAD | Ki=17.0nM | P27338 | Amine oxidase [flavin-containing] B | O=C(Nc1cccc(Cl)c1)c1coc2ccccc2c1=O | 299.713 | 3.6987 | 59.31 | 2 | 21 | 1 | 3 | 0.784664 |
6fw0 | 1.6 | 2,018 | E92 | B | 602 | ki | = | 17 | nM | -7.769551 | MOAD | Ki=17.0nM | P27338 | Amine oxidase [flavin-containing] B | O=C(Nc1cccc(Cl)c1)c1coc2ccccc2c1=O | 299.713 | 3.6987 | 59.31 | 2 | 21 | 1 | 3 | 0.784664 |
6fw3 | 1.78 | 2,019 | E8H | A | 523 | ki | = | 0.06166 | nM | -10.209996 | BindingDB | Ki=0.061660nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc(C2=NN(C3CCN(C(=O)CN4C(=O)CCC4=O)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC | 508.575 | 1.9725 | 108.82 | 6 | 37 | 0 | 7 | 0.429482 |
6fw3 | 1.78 | 2,019 | E8H | B | 517 | ki | = | 0.06166 | nM | -10.209996 | BindingDB | Ki=0.061660nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc(C2=NN(C3CCN(C(=O)CN4C(=O)CCC4=O)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC | 508.575 | 1.9725 | 108.82 | 6 | 37 | 0 | 7 | 0.429482 |
6fw3 | 1.78 | 2,019 | E8H | C | 518 | ki | = | 0.06166 | nM | -10.209996 | BindingDB | Ki=0.061660nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc(C2=NN(C3CCN(C(=O)CN4C(=O)CCC4=O)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC | 508.575 | 1.9725 | 108.82 | 6 | 37 | 0 | 7 | 0.429482 |
6fw3 | 1.78 | 2,019 | E8H | D | 518 | ki | = | 0.06166 | nM | -10.209996 | BindingDB | Ki=0.061660nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc(C2=NN(C3CCN(C(=O)CN4C(=O)CCC4=O)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC | 508.575 | 1.9725 | 108.82 | 6 | 37 | 0 | 7 | 0.429482 |
6fwc | 1.7 | 2,018 | E98 | A | 602 | ki | = | 31 | nM | -7.508638 | MOAD | Ki=31.0nM | P27338 | Amine oxidase [flavin-containing] B | O=C(Nc1cccc(F)c1)c1coc2ccccc2c1=O | 283.258 | 3.1844 | 59.31 | 2 | 21 | 1 | 3 | 0.7854 |
6fwc | 1.7 | 2,018 | E98 | B | 602 | ki | = | 31 | nM | -7.508638 | MOAD | Ki=31.0nM | P27338 | Amine oxidase [flavin-containing] B | O=C(Nc1cccc(F)c1)c1coc2ccccc2c1=O | 283.258 | 3.1844 | 59.31 | 2 | 21 | 1 | 3 | 0.7854 |
6fx0 | 1.9 | 2,018 | E9T | A | 501 | ki | = | 77 | nM | -7.113509 | BindingDB | Ki=77nM,EC50=49nM | P13631 | Retinoic acid receptor gamma | O=C([O-])c1ccc2cc(-c3ccc(O)c([C@]45C[C@H]6C[C@H](C[C@H](C6)C4)C5)c3)ccc2c1 | 397.494 | 5.0437 | 60.36 | 3 | 30 | 1 | 3 | 0.673192 |
6fyi | 2.6 | 2,018 | EAE | A | 501 | kd | = | 95 | nM | -7.022276 | BindingDB | Kd=95nM | P49760 | Dual specificity protein kinase CLK2 | CCN1/C(=C/C(C)=O)Sc2ccc(OC)cc21 | 249.335 | 3.0576 | 29.54 | 3 | 17 | 0 | 4 | 0.770003 |
6fyk | 2.39 | 2,018 | EAZ | A | 501 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | P49760 | Dual specificity protein kinase CLK2 | Cc1[nH]nc2ccc(-c3cncc(OC[C@@H]([NH3+])CC(C)C)c3)cc12 | 325.436 | 2.96872 | 78.44 | 6 | 24 | 2 | 3 | 0.731113 |
6fyk | 2.39 | 2,018 | EAZ | B | 501 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | P49760 | Dual specificity protein kinase CLK2 | Cc1[nH]nc2ccc(-c3cncc(OC[C@@H]([NH3+])CC(C)C)c3)cc12 | 325.436 | 2.96872 | 78.44 | 6 | 24 | 2 | 3 | 0.731113 |
6fyk | 2.39 | 2,018 | EAZ | C | 501 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | P49760 | Dual specificity protein kinase CLK2 | Cc1[nH]nc2ccc(-c3cncc(OC[C@@H]([NH3+])CC(C)C)c3)cc12 | 325.436 | 2.96872 | 78.44 | 6 | 24 | 2 | 3 | 0.731113 |
6fyl | 1.95 | 2,018 | 3NG | A | 501 | ic50 | = | 7 | nM | -8.154902 | MOAD | ic50=7.0nM | P49760 | Dual specificity protein kinase CLK2 | O=C([O-])c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 | 348.769 | 3.5435 | 77.94 | 3 | 25 | 1 | 5 | 0.572803 |
6fyp | 2.29 | 2,018 | 3NG | A | 501 | ic50 | = | 143 | nM | -6.844664 | MOAD | ic50=143.0nM | P49761 | Dual specificity protein kinase CLK3 | O=C([O-])c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 | 348.769 | 3.5435 | 77.94 | 3 | 25 | 1 | 5 | 0.572803 |
6fyv | 2.46 | 2,018 | 3NG | A | 501 | ic50 | = | 11 | nM | -7.958607 | MOAD | ic50=11.0nM | Q9HAZ1 | Dual specificity protein kinase CLK4 | O=C([O-])c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 | 348.769 | 3.5435 | 77.94 | 3 | 25 | 1 | 5 | 0.572803 |
6fyz | 2.15 | 2,018 | EBE | A | 2001 | kd | = | 0.039 | uM | -7.408935 | MOAD | Kd=0.039uM | P56524 | Histone deacetylase 4 | Cc1ncc(-c2ccc([C@H](C(=O)NO)c3ccccc3F)cc2)cn1 | 337.354 | 3.22842 | 75.11 | 4 | 25 | 2 | 4 | 0.566079 |
6fyz | 2.15 | 2,018 | EBE | B | 2001 | kd | = | 0.039 | uM | -7.408935 | MOAD | Kd=0.039uM | P56524 | Histone deacetylase 4 | Cc1ncc(-c2ccc([C@H](C(=O)NO)c3ccccc3F)cc2)cn1 | 337.354 | 3.22842 | 75.11 | 4 | 25 | 2 | 4 | 0.566079 |
6fyz | 2.15 | 2,018 | EBE | C | 2001 | kd | = | 0.039 | uM | -7.408935 | MOAD | Kd=0.039uM | P56524 | Histone deacetylase 4 | Cc1ncc(-c2ccc([C@H](C(=O)NO)c3ccccc3F)cc2)cn1 | 337.354 | 3.22842 | 75.11 | 4 | 25 | 2 | 4 | 0.566079 |
6fz3 | 2.0 | 2,019 | EBK | A | 1000 | ki | = | 0.9 | nM | -9.045757 | BindingDB | IC50=25nM,Ki=0.900000nM | P30419 | Glycylpeptide N-tetradecanoyltransferase 1 | Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CC[NH+](C)CC3)c2)cc1Cl | 510.471 | 2.54124 | 84.56 | 5 | 33 | 2 | 6 | 0.551485 |
6fz3 | 2.0 | 2,019 | EBK | B | 1000 | ki | = | 0.9 | nM | -9.045757 | BindingDB | IC50=25nM,Ki=0.900000nM | P30419 | Glycylpeptide N-tetradecanoyltransferase 1 | Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CC[NH+](C)CC3)c2)cc1Cl | 510.471 | 2.54124 | 84.56 | 5 | 33 | 2 | 6 | 0.551485 |
6fz4 | 1.85 | 2,019 | EC8 | A | 307 | ki | = | 1.12 | uM | -5.950782 | MOAD | Ki=1.12uM | P22756 | Glutamate receptor ionotropic, kainate 1,Glutamate receptor ionotropic, kainate 1 | O=C(Nn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(F)cc21)c1ccccc1O | 383.257 | 1.9372 | 104.19 | 2 | 27 | 3 | 5 | 0.464709 |
6fz5 | 1.89 | 2,019 | BXN | A | 1000 | ki | = | 430 | nM | -6.366532 | MOAD | Ki=430.0nM | P30419 | Glycylpeptide N-tetradecanoyltransferase 1 | Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCC[N@H+]2CCN3CCC[C@@H]3C2)cc1Cl | 515.531 | 2.46434 | 62.88 | 7 | 33 | 1 | 5 | 0.61581 |
6fz5 | 1.89 | 2,019 | BXN | B | 1000 | ki | = | 430 | nM | -6.366532 | MOAD | Ki=430.0nM | P30419 | Glycylpeptide N-tetradecanoyltransferase 1 | Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCC[N@@H+]2CCN3CCC[C@@H]3C2)cc1Cl | 515.531 | 2.46434 | 62.88 | 7 | 33 | 1 | 5 | 0.61581 |
6fzf | 1.95 | 2,019 | EDK | A | 4000 | ki | = | 1.4 | nM | -8.853872 | BindingDB | Ki=1.4nM,EC50=6.2nM | P37231 | Peroxisome proliferator-activated receptor gamma | CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1)c1ccccn1 | 494.571 | 3.6009 | 94.59 | 12 | 37 | 1 | 7 | 0.300822 |
6fzf | 1.95 | 2,019 | EDK | B | 4000 | ki | = | 1.4 | nM | -8.853872 | BindingDB | Ki=1.4nM,EC50=6.2nM | P37231 | Peroxisome proliferator-activated receptor gamma | CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1)c1ccccn1 | 494.571 | 3.6009 | 94.59 | 12 | 37 | 1 | 7 | 0.300822 |
6fzg | 2.1 | 2,019 | EDK | A | 550 | ki | = | 1.4 | nM | -8.853872 | BindingDB | Ki=1.4nM,EC50=6.2nM | P37231 | Peroxisome proliferator-activated receptor gamma | CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1)c1ccccn1 | 494.571 | 3.6009 | 94.59 | 12 | 37 | 1 | 7 | 0.300822 |
6fzj | 2.011 | 2,019 | EDK | A | 550 | ki | = | 1.4 | nM | -8.853872 | BindingDB | Ki=1.4nM,EC50=6.2nM | P37231 | Peroxisome proliferator-activated receptor gamma | CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1)c1ccccn1 | 494.571 | 3.6009 | 94.59 | 12 | 37 | 1 | 7 | 0.300822 |
6fzj | 2.011 | 2,019 | EDK | B | 550 | ki | = | 1.4 | nM | -8.853872 | BindingDB | Ki=1.4nM,EC50=6.2nM | P37231 | Peroxisome proliferator-activated receptor gamma | CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1)c1ccccn1 | 494.571 | 3.6009 | 94.59 | 12 | 37 | 1 | 7 | 0.300822 |
6fzp | 2.3 | 2,019 | EDK | A | 550 | ki | = | 1.4 | nM | -8.853872 | BindingDB | Ki=1.4nM,EC50=6.2nM | P37231 | Peroxisome proliferator-activated receptor gamma | CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1)c1ccccn1 | 494.571 | 3.6009 | 94.59 | 12 | 37 | 1 | 7 | 0.300822 |
6fzu | 1.8 | 2,018 | EE8 | A | 601 | ic50 | = | 216 | uM | -3.665546 | MOAD | ic50=216.0uM | P51449 | Nuclear receptor ROR-gamma | CCOc1ccc(NC(C)=O)cc1Cl | 213.664 | 2.6971 | 38.33 | 3 | 14 | 1 | 2 | 0.838613 |
6fzu | 1.8 | 2,018 | EE8 | B | 601 | ic50 | = | 216 | uM | -3.665546 | MOAD | ic50=216.0uM | P51449 | Nuclear receptor ROR-gamma | CCOc1ccc(NC(C)=O)cc1Cl | 213.664 | 2.6971 | 38.33 | 3 | 14 | 1 | 2 | 0.838613 |
6fzx | 2.1 | 2,018 | EEK | A | 401 | ki | = | 12.3 | uM | -4.910095 | MOAD | Ki=12.3uM | P14756 | Keratinase KP2 | O=C(CC(=O)Nc1ccc(Cl)c(Cl)c1)NO | 263.08 | 1.8274 | 78.43 | 3 | 16 | 3 | 3 | 0.441912 |
6g05 | 1.9 | 2,018 | EF5 | A | 601 | ic50 | = | 10 | nM | -8 | BindingDB | IC50=10.0nM,EC50=251nM | P51449 | Nuclear receptor ROR-gamma | CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1 | 490.606 | 5.0159 | 93.2 | 8 | 34 | 1 | 6 | 0.350343 |
6g05 | 1.9 | 2,018 | EF5 | B | 601 | ic50 | = | 10 | nM | -8 | BindingDB | IC50=10.0nM,EC50=251nM | P51449 | Nuclear receptor ROR-gamma | CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1 | 490.606 | 5.0159 | 93.2 | 8 | 34 | 1 | 6 | 0.350343 |
6g07 | 1.66 | 2,018 | EEZ | A | 601 | kd | = | 35.5 | nM | -7.449772 | MOAD | Kd=35.5nM | P51449,P51449 | Nuclear receptor ROR-gamma,Nuclear receptor ROR-gamma | CCS(=O)(=O)c1ccc(CC(=O)Nc2cnc(O[C@@H](C)c3ccccc3)c(Cl)c2)cc1 | 458.967 | 4.8498 | 85.36 | 8 | 31 | 1 | 5 | 0.521128 |
6g07 | 1.66 | 2,018 | EEZ | B | 601 | kd | = | 35.5 | nM | -7.449772 | MOAD | Kd=35.5nM | P51449 | Nuclear receptor ROR-gamma | CCS(=O)(=O)c1ccc(CC(=O)Nc2cnc(O[C@@H](C)c3ccccc3)c(Cl)c2)cc1 | 458.967 | 4.8498 | 85.36 | 8 | 31 | 1 | 5 | 0.521128 |
6g07 | 1.66 | 2,018 | EEZ | C | 601 | kd | = | 35.5 | nM | -7.449772 | MOAD | Kd=35.5nM | P51449,P51449 | Nuclear receptor ROR-gamma,Nuclear receptor ROR-gamma | CCS(=O)(=O)c1ccc(CC(=O)Nc2cnc(O[C@@H](C)c3ccccc3)c(Cl)c2)cc1 | 458.967 | 4.8498 | 85.36 | 8 | 31 | 1 | 5 | 0.521128 |
6g07 | 1.66 | 2,018 | EEZ | D | 601 | kd | = | 35.5 | nM | -7.449772 | MOAD | Kd=35.5nM | P51449 | Nuclear receptor ROR-gamma | CCS(=O)(=O)c1ccc(CC(=O)Nc2cnc(O[C@@H](C)c3ccccc3)c(Cl)c2)cc1 | 458.967 | 4.8498 | 85.36 | 8 | 31 | 1 | 5 | 0.521128 |
6g0d | 1.314 | 2,020 | LY2 | A | 202 | ic50 | = | 12,400 | nM | -4.906578 | BindingDB | IC50=12400nM | O60885 | Bromodomain-containing protein 4 | O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12 | 307.349 | 3.2966 | 42.68 | 2 | 23 | 0 | 4 | 0.728379 |
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