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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6dha | 1.88 | 2,019 | GFV | A | 501 | kd | = | 708 | nM | -6.149967 | MOAD | Kd=708.0nM | P37231 | Peroxisome proliferator-activated receptor gamma | C[C@H](O)c1ccc(CCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc1 | 372.446 | 2.6505 | 88.52 | 7 | 26 | 2 | 6 | 0.776778 |
6dha | 1.88 | 2,019 | GFV | B | 501 | kd | = | 708 | nM | -6.149967 | MOAD | Kd=708.0nM | P37231 | Peroxisome proliferator-activated receptor gamma | C[C@H](O)c1ccc(CCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc1 | 372.446 | 2.6505 | 88.52 | 7 | 26 | 2 | 6 | 0.776778 |
6di0 | 1.3 | 2,018 | GJG | A | 701 | ic50 | >= | 6,000 | nM | -5.221849 | BindingDB | IC50=>6000nM | Q06187 | Tyrosine-protein kinase BTK | NC(=O)c1ccc(NC2CCCCC2)nc1 | 219.288 | 1.9251 | 68.01 | 3 | 16 | 2 | 3 | 0.815735 |
6di3 | 2.0 | 2,018 | GJA | A | 701 | ic50 | = | 25 | nM | -7.60206 | BindingDB | IC50=25nM | Q06187 | Tyrosine-protein kinase BTK | C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1 | 444.491 | 3.646 | 106.78 | 8 | 33 | 2 | 6 | 0.513886 |
6die | 1.78 | 2,019 | GHM | A | 701 | ic50 | = | 0.74 | mM | -3.130768 | MOAD | ic50=0.74mM | Q9NUW8 | Tdp1 catalytic domain (residues 149-609) | O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1 | 207.117 | -3.2229 | 120.39 | 3 | 15 | 0 | 6 | 0.513525 |
6die | 1.78 | 2,019 | GHM | B | 701 | ic50 | = | 0.74 | mM | -3.130768 | MOAD | ic50=0.74mM | Q9NUW8 | Tdp1 catalytic domain (residues 149-609) | O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1 | 207.117 | -3.2229 | 120.39 | 3 | 15 | 0 | 6 | 0.513525 |
6dif | 1.2 | 2,018 | TPV | B | 201 | ki | = | 0.019 | nM | -10.721246 | MOAD | Ki=0.019nM | P04585,P04585 | HIV-1 protease,HIV-1 protease | CCC[C@@]1(CCc2ccccc2)CC([O-])=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 | 601.667 | 6.1278 | 108.42 | 11 | 42 | 1 | 6 | 0.26516 |
6dih | 1.78 | 2,019 | GJS | A | 701 | ic50 | = | 1.9 | mM | -2.721246 | MOAD | ic50=1.9mM | Q9NUW8 | Tyrosyl-DNA phosphodiesterase 1 | O=C([O-])c1ccc(O)cc1C(=O)[O-] | 180.115 | -1.8808 | 100.49 | 2 | 13 | 1 | 5 | 0.573514 |
6dih | 1.78 | 2,019 | GJS | B | 701 | ic50 | = | 1.9 | mM | -2.721246 | MOAD | ic50=1.9mM | Q9NUW8 | Tyrosyl-DNA phosphodiesterase 1 | O=C([O-])c1ccc(O)cc1C(=O)[O-] | 180.115 | -1.8808 | 100.49 | 2 | 13 | 1 | 5 | 0.573514 |
6dil | 1.482 | 2,018 | TPV | B | 201 | ki | = | 7.6 | nM | -8.119186 | MOAD | Ki=7.6nM | P04585,P04585 | HIV-1 protease,HIV-1 protease | CCC[C@@]1(CCc2ccccc2)CC([O-])=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 | 601.667 | 6.1278 | 108.42 | 11 | 42 | 1 | 6 | 0.26516 |
6dj1 | 1.26 | 2,018 | AB1 | B | 201 | ki | = | 0.031 | nM | -10.508638 | MOAD | Ki=0.031nM | P04585,P04585 | HIV-1 protease,HIV-1 protease | Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O | 628.814 | 4.32814 | 120 | 15 | 46 | 4 | 5 | 0.199874 |
6dj2 | 1.36 | 2,018 | AB1 | B | 201 | ki | = | 4.5 | nM | -8.346787 | MOAD | Ki=4.5nM | P04585,P04585 | HIV-1 protease,HIV-1 protease | Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O | 628.814 | 4.32814 | 120 | 15 | 46 | 4 | 5 | 0.199874 |
6dj7 | 1.31 | 2,018 | G10 | B | 201 | ki | = | 1.9 | nM | -8.721246 | MOAD | Ki=1.9nM | P04585,P04585 | HIV-1 protease,HIV-1 protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC(F)(F)[C@H]21)S(=O)(=O)c1ccc(N)cc1 | 583.654 | 2.6205 | 140.42 | 11 | 40 | 3 | 8 | 0.343209 |
6djc | 1.46 | 2,018 | CF6 | A | 501 | ki | = | 232.8 | nM | -6.633017 | MOAD | Ki=232.8nM | O60885 | Bromodomain-containing protein 4 | Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=[NH+][C@@H](CC(=O)NCCCCCCCCCCNC(=O)C[C@@H]1[NH+]=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc31)c1nnc(C)n1-2 | 940.084 | 6.90732 | 147.56 | 17 | 64 | 4 | 10 | 0.073216 |
6djd | 1.777 | 2,019 | GJP | A | 701 | ic50 | = | 7.2 | mM | -2.142668 | MOAD | ic50=7.2mM | Q9NUW8 | Tyrosyl-DNA phosphodiesterase 1 | O=C([O-])c1cnc2ccccc2c1O | 188.162 | 0.3039 | 73.25 | 1 | 14 | 1 | 4 | 0.698215 |
6djd | 1.777 | 2,019 | GJP | B | 701 | ic50 | = | 7.2 | mM | -2.142668 | MOAD | ic50=7.2mM | Q9NUW8 | Tyrosyl-DNA phosphodiesterase 1 | O=C([O-])c1cnc2ccccc2c1O | 188.162 | 0.3039 | 73.25 | 1 | 14 | 1 | 4 | 0.698215 |
6dji | 1.75 | 2,019 | GOG | A | 701 | ic50 | = | 3.1 | mM | -2.508638 | MOAD | ic50=3.1mM | Q9NUW8 | Tyrosyl-DNA phosphodiesterase 1 | O=C([O-])c1cccc(O)c1C(=O)[O-] | 180.115 | -1.8808 | 100.49 | 2 | 13 | 1 | 5 | 0.573514 |
6dji | 1.75 | 2,019 | GOG | B | 701 | ic50 | = | 3.1 | mM | -2.508638 | MOAD | ic50=3.1mM | Q9NUW8 | Tyrosyl-DNA phosphodiesterase 1 | O=C([O-])c1cccc(O)c1C(=O)[O-] | 180.115 | -1.8808 | 100.49 | 2 | 13 | 1 | 5 | 0.573514 |
6djj | 1.741 | 2,019 | GM7 | A | 701 | ic50 | = | 80 | uM | -4.09691 | MOAD | ic50=80.0uM | Q9NUW8 | Tyrosyl-DNA phosphodiesterase 1 | Nc1ccc(C(=O)[O-])c(C(=O)[O-])c1 | 179.131 | -2.0042 | 106.28 | 2 | 13 | 1 | 5 | 0.527972 |
6djj | 1.741 | 2,019 | GM7 | B | 701 | ic50 | = | 80 | uM | -4.09691 | MOAD | ic50=80.0uM | Q9NUW8 | Tyrosyl-DNA phosphodiesterase 1 | Nc1ccc(C(=O)[O-])c(C(=O)[O-])c1 | 179.131 | -2.0042 | 106.28 | 2 | 13 | 1 | 5 | 0.527972 |
6djz | 3.084 | 2,018 | GMJ | A | 301 | ki | = | 3.7 | nM | -8.431798 | BindingDB | Ki=3.7nM,IC50=2.1nM | Q99720,Q99720 | Sigma non-opioid intracellular receptor 1,Sigma non-opioid intracellular receptor 1 | O=C(CCC[N@H+]1CC[C@](O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 | 376.879 | 3.0085 | 41.74 | 6 | 26 | 2 | 2 | 0.760885 |
6djz | 3.084 | 2,018 | GMJ | B | 301 | ki | = | 3.7 | nM | -8.431798 | BindingDB | Ki=3.7nM,IC50=2.1nM | Q99720,Q99720 | Sigma non-opioid intracellular receptor 1,Sigma non-opioid intracellular receptor 1 | O=C(CCC[N@H+]1CC[C@](O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 | 376.879 | 3.0085 | 41.74 | 6 | 26 | 2 | 2 | 0.760885 |
6djz | 3.084 | 2,018 | GMJ | C | 301 | ki | = | 3.7 | nM | -8.431798 | BindingDB | Ki=3.7nM,IC50=2.1nM | Q99720,Q99720 | Sigma non-opioid intracellular receptor 1,Sigma non-opioid intracellular receptor 1 | O=C(CCC[N@H+]1CC[C@](O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 | 376.879 | 3.0085 | 41.74 | 6 | 26 | 2 | 2 | 0.760885 |
6dk0 | 2.9 | 2,018 | GKY | A | 301 | ki | = | 1 | nM | -9 | BindingDB | IC50=1.3nM,Ki=1nM | Q99720 | Sigma non-opioid intracellular receptor 1 | CCC[NH+](CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1 | 356.53 | 3.5641 | 22.9 | 12 | 26 | 1 | 2 | 0.628287 |
6dk0 | 2.9 | 2,018 | GKY | B | 301 | ki | = | 1 | nM | -9 | BindingDB | IC50=1.3nM,Ki=1nM | Q99720 | Sigma non-opioid intracellular receptor 1 | CCC[NH+](CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1 | 356.53 | 3.5641 | 22.9 | 12 | 26 | 1 | 2 | 0.628287 |
6dk0 | 2.9 | 2,018 | GKY | C | 301 | ki | = | 1 | nM | -9 | BindingDB | IC50=1.3nM,Ki=1nM | Q99720,Q99720 | Sigma non-opioid intracellular receptor 1,Sigma non-opioid intracellular receptor 1 | CCC[NH+](CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1 | 356.53 | 3.5641 | 22.9 | 12 | 26 | 1 | 2 | 0.628287 |
6dk1 | 3.12 | 2,018 | GM4 | A | 301 | kd | = | 11.6 | nM | -7.935542 | BindingDB | Ki=3.1nM,Kd=11.6nM,IC50=8.2nM | Q99720,Q99720 | Sigma non-opioid intracellular receptor 1,Sigma non-opioid intracellular receptor 1 | CC(C)=CC[N@@H+]1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C | 286.439 | 2.4655 | 24.67 | 2 | 21 | 2 | 1 | 0.802186 |
6dk1 | 3.12 | 2,018 | GM4 | B | 301 | kd | = | 11.6 | nM | -7.935542 | BindingDB | Ki=3.1nM,Kd=11.6nM,IC50=8.2nM | Q99720,Q99720 | Sigma non-opioid intracellular receptor 1,Sigma non-opioid intracellular receptor 1 | CC(C)=CC[N@@H+]1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C | 286.439 | 2.4655 | 24.67 | 2 | 21 | 2 | 1 | 0.802186 |
6dk1 | 3.12 | 2,018 | GM4 | C | 301 | kd | = | 11.6 | nM | -7.935542 | BindingDB | Ki=3.1nM,Kd=11.6nM,IC50=8.2nM | Q99720,Q99720 | Sigma non-opioid intracellular receptor 1,Sigma non-opioid intracellular receptor 1 | CC(C)=CC[N@@H+]1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C | 286.439 | 2.4655 | 24.67 | 2 | 21 | 2 | 1 | 0.802186 |
6dkb | 2.68 | 2,018 | FKY | A | 4000 | kd | = | 0.7 | nM | -9.154902 | BindingDB | Kd=0.700000nM,IC50=1900nM | P04629 | High affinity nerve growth factor receptor | Cn1cnc(-c2cnc(O[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@H]3F)c(C(N)=O)c2)c1 | 521.471 | 3.0401 | 112.57 | 7 | 37 | 1 | 7 | 0.478643 |
6dkg | 2.53 | 2,018 | GO7 | A | 802 | kd | = | 1.1 | nM | -8.958607 | BindingDB | IC50=7700nM,Kd=1.1nM | P04629 | High affinity nerve growth factor receptor | CC(C)(O)COc1ccc(C(N)=O)c(O[C@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@H]2F)c1 | 528.499 | 3.3943 | 111.32 | 9 | 37 | 2 | 6 | 0.483039 |
6dki | 2.11 | 2,018 | GOD | A | 802 | kd | = | 5.7 | nM | -8.244125 | BindingDB | Kd=5.7nM,IC50=8.4nM | P04629 | High affinity nerve growth factor receptor | CNC(=O)c1cnc(N)c(O[C@H]2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2(F)F)c1 | 474.386 | 2.3896 | 106.78 | 6 | 33 | 2 | 6 | 0.623188 |
6dko | 1.556 | 2,018 | GXG | A | 804 | ic50 | = | 1.6 | uM | -5.79588 | MOAD | ic50=1.6uM | P9WK17 | Malate synthase G | O=C([O-])C(=O)CC(=O)c1c(F)cccc1F | 227.142 | -0.1434 | 74.27 | 4 | 16 | 0 | 4 | 0.40722 |
6dkw | 2.91 | 2,018 | GXA | A | 801 | ic50 | = | 7 | nM | -8.154902 | BindingDB | IC50=7.0nM | P04629 | Tyrosine-protein kinase receptor | Cn1cnc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)c1 | 502.493 | 3.6971 | 99.68 | 7 | 36 | 1 | 6 | 0.531308 |
6dkw | 2.91 | 2,018 | GXA | B | 801 | ic50 | = | 7 | nM | -8.154902 | BindingDB | IC50=7.0nM | P04629 | Tyrosine-protein kinase receptor | Cn1cnc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)c1 | 502.493 | 3.6971 | 99.68 | 7 | 36 | 1 | 6 | 0.531308 |
6dl2 | 1.47 | 2,019 | GUJ | A | 201 | ki | = | 33 | nM | -7.481486 | MOAD | Ki=33.0nM | O60885 | Bromodomain-containing protein 4 | Cc1sc2c(c1Cc1ccccc1)COCc1nnc(C)n1-2 | 311.41 | 3.56664 | 39.94 | 2 | 22 | 0 | 5 | 0.726209 |
6dl9 | 1.8 | 2,018 | GXD | A | 804 | ic50 | = | 1 | uM | -6 | MOAD | ic50=1.0uM | P9WK17 | Malate synthase G | O=C([O-])C(=O)CC(=O)c1c(Cl)cccc1Cl | 260.052 | 0.8852 | 74.27 | 4 | 16 | 0 | 4 | 0.457324 |
6dlx | 1.848 | 2,018 | GXY | A | 502 | kd | ~ | 480 | uM | -3.318759 | MOAD | Kd~480.0uM | P10121 | Signal recognition particle receptor FtsY | COc1cc(Br)c(OC)cc1N | 232.077 | 2.0485 | 44.48 | 2 | 12 | 1 | 3 | 0.793309 |
6dlx | 1.848 | 2,018 | GXY | A | 501 | kd | ~ | 480 | uM | -3.318759 | MOAD | Kd~480.0uM | P10121 | Signal recognition particle receptor FtsY | COc1cc(Br)c(OC)cc1N | 232.077 | 2.0485 | 44.48 | 2 | 12 | 1 | 3 | 0.793309 |
6dlx | 1.848 | 2,018 | GXY | B | 501 | kd | ~ | 480 | uM | -3.318759 | MOAD | Kd~480.0uM | P10121 | Signal recognition particle receptor FtsY | COc1cc(Br)c(OC)cc1N | 232.077 | 2.0485 | 44.48 | 2 | 12 | 1 | 3 | 0.793309 |
6dlx | 1.848 | 2,018 | GXY | B | 502 | kd | ~ | 480 | uM | -3.318759 | MOAD | Kd~480.0uM | P10121 | Signal recognition particle receptor FtsY | COc1cc(Br)c(OC)cc1N | 232.077 | 2.0485 | 44.48 | 2 | 12 | 1 | 3 | 0.793309 |
6dmj | 1.15 | 2,018 | 53W | A | 201 | kd | = | 780 | nM | -6.107905 | BindingDB | IC50=2.4e+3nM,Kd=7.8e+2nM | O60885 | Bromodomain-containing protein 4 | COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CC[NH+]2CCOCC2)cc1 | 461.586 | 3.01704 | 66.75 | 8 | 34 | 1 | 6 | 0.437015 |
6dmk | 1.66 | 2,018 | 2LL | A | 1202 | ic50 | = | 240 | nM | -6.619789 | BindingDB | IC50=240nM | Q92793 | CREB-binding protein | Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccccc1)n2CC[NH+]1CCOCC1 | 431.56 | 3.00844 | 57.52 | 7 | 32 | 1 | 5 | 0.488796 |
6dnp | 1.711 | 2,018 | GZV | A | 803 | ic50 | = | 6.6 | uM | -5.180456 | MOAD | ic50=6.6uM | P9WK17 | Malate synthase G | Cc1ccc(F)c(C(=O)C=C(O)C(=O)[O-])c1F | 241.169 | 0.64772 | 77.43 | 3 | 17 | 1 | 4 | 0.478449 |
6dpq | 2.94 | 2,018 | H7P | B | 501 | ic50 | = | 1.1 | nM | -8.958607 | BindingDB | IC50=1.1nM | P14902,P14902 | Indoleamine 2,3-dioxygenase 1,Indoleamine 2,3-dioxygenase 1 | C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1 | 410.92 | 6.5759 | 41.99 | 4 | 29 | 1 | 2 | 0.527641 |
6dpr | 3.2 | 2,018 | H7P | A | 502 | ic50 | = | 1.1 | nM | -8.958607 | BindingDB | IC50=1.1nM | P14902,P14902 | Indoleamine 2,3-dioxygenase 1,Indoleamine 2,3-dioxygenase 1 | C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@H](c2ccnc3ccc(F)cc32)CC1 | 410.92 | 6.5759 | 41.99 | 4 | 29 | 1 | 2 | 0.527641 |
6dpr | 3.2 | 2,018 | H7P | B | 501 | ic50 | = | 1.1 | nM | -8.958607 | BindingDB | IC50=1.1nM | P14902,P14902 | Indoleamine 2,3-dioxygenase 1,Indoleamine 2,3-dioxygenase 1 | C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@H](c2ccnc3ccc(F)cc32)CC1 | 410.92 | 6.5759 | 41.99 | 4 | 29 | 1 | 2 | 0.527641 |
6dq4 | 1.392 | 2,018 | K0I | A | 601 | kd | = | 12 | uM | -4.920819 | MOAD | Kd=12.0uM | P29375 | Linked KDM5A Jmj Domain | O=C([O-])CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1 | 388.451 | 1.6957 | 94.07 | 6 | 29 | 1 | 7 | 0.686699 |
6dq5 | 1.89 | 2,018 | H6G | A | 601 | kd | = | 6.4 | uM | -5.19382 | MOAD | Kd=6.4uM | P29375 | Linked KDM5A Jmj Domain | C=CC(=O)N1CCCN(c2cc(NCCC(=O)[O-])nc(-c3ccccn3)n2)CC1 | 395.443 | 0.3152 | 114.38 | 7 | 29 | 1 | 8 | 0.666665 |
6dq6 | 1.587 | 2,018 | H6J | A | 601 | kd | = | 8.5 | uM | -5.070581 | MOAD | Kd=8.5uM | P29375 | Linked KDM5A Jmj Domain | C=CS(=O)(=O)N1CCCN(c2cc(NCCC(=O)[O-])nc(-c3ccccn3)n2)CC1 | 431.498 | 0.0759 | 131.45 | 8 | 30 | 1 | 9 | 0.616791 |
6dq8 | 1.46 | 2,018 | H6T | A | 602 | kd | = | 0.26 | uM | -6.585027 | MOAD | Kd=0.26uM | P29375 | Linked KDM5A Jmj Domain | C[N@@H+]1CCC[C@H]1CCO[C@H](c1cc2nccc(C(=O)[O-])c2s1)c1ccccc1Cl | 430.957 | 2.4864 | 66.69 | 7 | 29 | 1 | 5 | 0.624997 |
6dq8 | 1.46 | 2,018 | H6S | A | 601 | kd | = | 0.26 | uM | -6.585027 | MOAD | Kd=0.26uM | P29375 | Linked KDM5A Jmj Domain | C[N@@H+]1CCC[C@H]1CCO[C@@H](c1cc2nccc(C(=O)[O-])c2s1)c1ccccc1Cl | 430.957 | 2.4864 | 66.69 | 7 | 29 | 1 | 5 | 0.624997 |
6dqa | 1.888 | 2,018 | H6V | A | 601 | ic50 | = | 4,900 | nM | -5.309804 | BindingDB | IC50=4900nM | P29375 | Linked KDM5A Jmj Domain | Nc1cccc([C@@H](OCC[NH+]2CCCCC2)c2cc3nccc(C(=O)[O-])c3s2)c1 | 411.527 | 1.4168 | 92.71 | 7 | 29 | 2 | 6 | 0.573806 |
6drw | 2.303 | 2,018 | SKE | A | 1201 | kd | = | 220 | nM | -6.657577 | BindingDB | Kd=220nM,IC50=2960nM,Ki=220000nM | O60674 | Tyrosine-protein kinase JAK2 | Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F | 394.363 | 1.218 | 145.99 | 4 | 27 | 3 | 8 | 0.602789 |
6dsp | 1.37 | 2,019 | PAV | A | 401 | kd | = | 0.81 | uM | -6.091515 | MOAD | Kd=0.81uM | U5MRH9 | Autoinducer 2-binding protein LsrB | C[C@@]1(O)OC[C@H](O)C1(O)O | 150.13 | -2.2331 | 90.15 | 0 | 10 | 4 | 5 | 0.293248 |
6dsp | 1.37 | 2,019 | PAV | B | 401 | kd | = | 0.81 | uM | -6.091515 | MOAD | Kd=0.81uM | U5MRH9 | Autoinducer 2-binding protein LsrB | C[C@@]1(O)OC[C@H](O)C1(O)O | 150.13 | -2.2331 | 90.15 | 0 | 10 | 4 | 5 | 0.293248 |
6duf | 1.963 | 2,018 | K5C | A | 601 | ic50 | = | 7.3 | nM | -8.136677 | MOAD | ic50=7.3nM | P03366,P03366 | p66 RT,p51 RT | Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(N[C@H]2CC[N@H+](Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12 | 575.74 | 3.94402 | 135.43 | 8 | 40 | 3 | 8 | 0.270871 |
6dug | 2.225 | 2,018 | K5C | A | 601 | ic50 | = | 5.4 | nM | -8.267606 | MOAD | ic50=5.4nM | P03366,P03366 | p66 RT,p51 RT | Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(N[C@H]2CC[N@H+](Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12 | 575.74 | 3.94402 | 135.43 | 8 | 40 | 3 | 8 | 0.270871 |
6duh | 2.003 | 2,018 | K5C | A | 601 | ic50 | = | 38 | nM | -7.420216 | MOAD | ic50=38.0nM | P03366,P03366 | p66 RT,p51 RT | Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(N[C@H]2CC[N@H+](Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12 | 575.74 | 3.94402 | 135.43 | 8 | 40 | 3 | 8 | 0.270871 |
6duk | 2.2 | 2,019 | JBJ | A | 1103 | ic50 | >= | 1,000 | nM | -6 | BindingDB | IC50=>1000nM | P00533,P00533 | Epidermal growth factor receptor,Epidermal growth factor receptor | O=C(Nc1nccs1)[C@@H](c1cc(F)ccc1O)N1Cc2ccc(-c3ccc(N4CC[NH2+]CC4)cc3)cc2C1=O | 544.632 | 3.374 | 102.38 | 6 | 39 | 3 | 6 | 0.345579 |
6duk | 2.2 | 2,019 | JBJ | B | 1103 | ic50 | >= | 1,000 | nM | -6 | BindingDB | IC50=>1000nM | P00533,P00533 | Epidermal growth factor receptor,Epidermal growth factor receptor | O=C(Nc1nccs1)[C@@H](c1cc(F)ccc1O)N1Cc2ccc(-c3ccc(N4CC[NH2+]CC4)cc3)cc2C1=O | 544.632 | 3.374 | 102.38 | 6 | 39 | 3 | 6 | 0.345579 |
6duk | 2.2 | 2,019 | JBJ | C | 1103 | ic50 | >= | 1,000 | nM | -6 | BindingDB | IC50=>1000nM | P00533,P00533 | Epidermal growth factor receptor,Epidermal growth factor receptor | O=C(Nc1nccs1)[C@@H](c1cc(F)ccc1O)N1Cc2ccc(-c3ccc(N4CC[NH2+]CC4)cc3)cc2C1=O | 544.632 | 3.374 | 102.38 | 6 | 39 | 3 | 6 | 0.345579 |
6duk | 2.2 | 2,019 | JBJ | D | 1103 | ic50 | >= | 1,000 | nM | -6 | BindingDB | IC50=>1000nM | P00533,P00533 | Epidermal growth factor receptor,Epidermal growth factor receptor | O=C(Nc1nccs1)[C@@H](c1cc(F)ccc1O)N1Cc2ccc(-c3ccc(N4CC[NH2+]CC4)cc3)cc2C1=O | 544.632 | 3.374 | 102.38 | 6 | 39 | 3 | 6 | 0.345579 |
6duk | 2.2 | 2,019 | JBJ | E | 1103 | ic50 | >= | 1,000 | nM | -6 | BindingDB | IC50=>1000nM | P00533,P00533 | Epidermal growth factor receptor,Epidermal growth factor receptor | O=C(Nc1nccs1)[C@@H](c1cc(F)ccc1O)N1Cc2ccc(-c3ccc(N4CC[NH2+]CC4)cc3)cc2C1=O | 544.632 | 3.374 | 102.38 | 6 | 39 | 3 | 6 | 0.345579 |
6duk | 2.2 | 2,019 | JBJ | F | 1103 | ic50 | >= | 1,000 | nM | -6 | BindingDB | IC50=>1000nM | P00533,P00533 | Epidermal growth factor receptor,Epidermal growth factor receptor | O=C(Nc1nccs1)[C@@H](c1cc(F)ccc1O)N1Cc2ccc(-c3ccc(N4CC[NH2+]CC4)cc3)cc2C1=O | 544.632 | 3.374 | 102.38 | 6 | 39 | 3 | 6 | 0.345579 |
6dum | 2.0 | 2,019 | A5Y | A | 603 | ic50 | = | 0.08 | uM | -7.09691 | MOAD | ic50=0.08uM | P00352 | Retinal dehydrogenase 1 | O=c1c2cn(C3COC3)nc2nc(SCc2cccc(F)c2)n1-c1ccccc1 | 408.458 | 3.5849 | 61.94 | 5 | 29 | 0 | 7 | 0.373121 |
6duv | 1.8 | 2,019 | 0S6 | A | 501 | ki | = | 17 | nM | -7.769551 | BindingDB | Ki=17nM,IC50=18.2nM | O60885 | Bromodomain-containing protein 4 | COC(=O)C[C@@H]1[NH+]=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21 | 415.926 | 2.44326 | 70.98 | 3 | 28 | 1 | 6 | 0.666832 |
6duv | 1.8 | 2,019 | 0S6 | B | 501 | ki | = | 17 | nM | -7.769551 | BindingDB | Ki=17nM,IC50=18.2nM | O60885 | Bromodomain-containing protein 4 | COC(=O)C[C@@H]1[NH+]=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21 | 415.926 | 2.44326 | 70.98 | 3 | 28 | 1 | 6 | 0.666832 |
6dv0 | 1.2 | 2,018 | GA8 | B | 201 | ki | = | 0.38 | nM | -9.420216 | MOAD | Ki=0.38nM | P04585,P04585 | Protease,Protease | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)[C@@H](NC(=O)OC(C)(C)C)CCS3)cc1 | 697.92 | 5.8057 | 134.27 | 13 | 48 | 3 | 8 | 0.204037 |
6dv4 | 1.14 | 2,018 | GA5 | B | 201 | ki | = | 1.6 | nM | -8.79588 | MOAD | Ki=1.6nM | P04585,P04585 | Protease,Protease | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)[C@H](NC(=O)OC(C)(C)C)CC[C@@H]3O)cc1 | 695.879 | 5.1371 | 154.5 | 13 | 49 | 4 | 8 | 0.191864 |
6dvl | 2.1 | 2,018 | HBG | A | 804 | ic50 | = | 11 | nM | -7.958607 | MOAD | ic50=11.0nM | F8W4B7 | Hdac6 protein | Cc1cc(C)cc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(C(=O)NO)cc2)c1 | 437.54 | 3.51374 | 98.74 | 7 | 32 | 3 | 4 | 0.455944 |
6dvl | 2.1 | 2,018 | HBG | B | 804 | ic50 | = | 11 | nM | -7.958607 | MOAD | ic50=11.0nM | F8W4B7 | Hdac6 protein | Cc1cc(C)cc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(C(=O)NO)cc2)c1 | 437.54 | 3.51374 | 98.74 | 7 | 32 | 3 | 4 | 0.455944 |
6dvm | 1.47 | 2,018 | HBJ | A | 804 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | F8W4B7 | Hdac6 protein | Cc1ccc(NC(=O)CN(Cc2ccc(C(=O)NO)cc2)C(=O)c2ccc(N(C)C)cc2)cc1 | 460.534 | 3.46112 | 101.98 | 8 | 34 | 3 | 5 | 0.353003 |
6dvm | 1.47 | 2,018 | HBJ | B | 804 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | F8W4B7,F8W4B7 | Hdac6 protein,Hdac6 protein | Cc1ccc(NC(=O)CN(Cc2ccc(C(=O)NO)cc2)C(=O)c2ccc(N(C)C)cc2)cc1 | 460.534 | 3.46112 | 101.98 | 8 | 34 | 3 | 5 | 0.353003 |
6dvm | 1.47 | 2,018 | HBJ | C | 804 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | F8W4B7,F8W4B7 | Hdac6 protein,Hdac6 protein | Cc1ccc(NC(=O)CN(Cc2ccc(C(=O)NO)cc2)C(=O)c2ccc(N(C)C)cc2)cc1 | 460.534 | 3.46112 | 101.98 | 8 | 34 | 3 | 5 | 0.353003 |
6dvm | 1.47 | 2,018 | HBJ | D | 804 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | F8W4B7 | Hdac6 protein | Cc1ccc(NC(=O)CN(Cc2ccc(C(=O)NO)cc2)C(=O)c2ccc(N(C)C)cc2)cc1 | 460.534 | 3.46112 | 101.98 | 8 | 34 | 3 | 5 | 0.353003 |
6dvn | 2.2 | 2,018 | HB7 | A | 804 | ic50 | = | 14 | nM | -7.853872 | MOAD | ic50=14.0nM | F8W4B7 | Hdac6 protein | CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2)cc1 | 460.534 | 2.8304 | 101.98 | 9 | 34 | 3 | 5 | 0.336719 |
6dvn | 2.2 | 2,018 | HB7 | B | 804 | ic50 | = | 14 | nM | -7.853872 | MOAD | ic50=14.0nM | F8W4B7,F8W4B7 | Hdac6 protein,Hdac6 protein | CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2)cc1 | 460.534 | 2.8304 | 101.98 | 9 | 34 | 3 | 5 | 0.336719 |
6dvn | 2.2 | 2,018 | HB7 | C | 804 | ic50 | = | 14 | nM | -7.853872 | MOAD | ic50=14.0nM | F8W4B7,F8W4B7 | Hdac6 protein,Hdac6 protein | CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2)cc1 | 460.534 | 2.8304 | 101.98 | 9 | 34 | 3 | 5 | 0.336719 |
6dvn | 2.2 | 2,018 | HB7 | D | 804 | ic50 | = | 14 | nM | -7.853872 | MOAD | ic50=14.0nM | F8W4B7 | Hdac6 protein | CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2)cc1 | 460.534 | 2.8304 | 101.98 | 9 | 34 | 3 | 5 | 0.336719 |
6dvo | 1.98 | 2,018 | HBV | A | 805 | ic50 | = | 60 | nM | -7.221849 | MOAD | ic50=60.0nM | F8W4B7 | Hdac6 protein | C[N@@H+](Cc1ccc(C(=O)NO)cc1F)C[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2 | 347.454 | 2.1758 | 53.77 | 5 | 25 | 3 | 2 | 0.564824 |
6dw0 | NMR | 2,018 | ABU | A | 408 | ec50 | = | 10,000 | nM | -5 | BindingDB | EC50=10000nM | P62813,P15431 | Gamma-aminobutyric acid receptor subunit alpha-1,Gamma-aminobutyric acid receptor subunit alpha-1,Gamma-aminobutyric acid receptor subunit beta-1,Gamma-aminobutyric acid receptor subunit beta-1 | [NH3+]CCCC(=O)[O-] | 103.121 | -2.2416 | 67.77 | 3 | 7 | 1 | 2 | 0.438481 |
6dw0 | NMR | 2,018 | ABU | B | 401 | ec50 | = | 10,000 | nM | -5 | BindingDB | EC50=10000nM | P62813,P15431 | Gamma-aminobutyric acid receptor subunit alpha-1,Gamma-aminobutyric acid receptor subunit alpha-1,Gamma-aminobutyric acid receptor subunit beta-1,Gamma-aminobutyric acid receptor subunit beta-1 | [NH3+]CCCC(=O)[O-] | 103.121 | -2.2416 | 67.77 | 3 | 7 | 1 | 2 | 0.438481 |
6dw1 | NMR | 2,018 | ABU | A | 409 | ec50 | = | 10,000 | nM | -5 | BindingDB | EC50=10000nM | P62813,P15431 | Gamma-aminobutyric acid receptor subunit alpha-1,Gamma-aminobutyric acid receptor subunit alpha-1,Gamma-aminobutyric acid receptor subunit beta-1,Gamma-aminobutyric acid receptor subunit beta-1 | [NH3+]CCCC(=O)[O-] | 103.121 | -2.2416 | 67.77 | 3 | 7 | 1 | 2 | 0.438481 |
6dw1 | NMR | 2,018 | ABU | A | 408 | ec50 | = | 10,000 | nM | -5 | BindingDB | EC50=10000nM | P62813,P15431 | Gamma-aminobutyric acid receptor subunit alpha-1,Gamma-aminobutyric acid receptor subunit alpha-1,Gamma-aminobutyric acid receptor subunit beta-1,Gamma-aminobutyric acid receptor subunit beta-1 | [NH3+]CCCC(=O)[O-] | 103.121 | -2.2416 | 67.77 | 3 | 7 | 1 | 2 | 0.438481 |
6dw1 | NMR | 2,018 | ABU | C | 405 | ec50 | = | 10,000 | nM | -5 | BindingDB | EC50=10000nM | P62813,P15431 | Gamma-aminobutyric acid receptor subunit alpha-1,Gamma-aminobutyric acid receptor subunit alpha-1,Gamma-aminobutyric acid receptor subunit beta-1,Gamma-aminobutyric acid receptor subunit beta-1 | [NH3+]CCCC(=O)[O-] | 103.121 | -2.2416 | 67.77 | 3 | 7 | 1 | 2 | 0.438481 |
6dxg | 1.905 | 2,018 | HGJ | A | 402 | ic50 | = | 14 | uM | -4.853872 | MOAD | ic50=14.0uM | Q86WV6 | Stimulator of interferon protein | CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C[C@H](O)c1ccccc1 | 432.484 | 2.64592 | 128.06 | 7 | 32 | 3 | 7 | 0.413573 |
6dxh | 2.0 | 2,018 | HH4 | A | 309 | kd | = | 170,000 | nM | -3.769551 | BindingDB | Kd=170000nM | P45974 | Ubiquitin carboxyl-terminal hydrolase 5 | CC(C)(C)c1ccc(C(=O)CCC(=O)[O-])cc1 | 233.287 | 1.6969 | 57.2 | 4 | 17 | 0 | 3 | 0.743576 |
6dxk | 3.05 | 2,018 | HJ4 | A | 801 | ic50 | = | 15 | nM | -7.823909 | BindingDB | IC50=15nM,EC50=>2500nM | P04150 | Glucocorticoid receptor | CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1 | 471.685 | 6.4327 | 40.54 | 2 | 35 | 1 | 3 | 0.505202 |
6dxk | 3.05 | 2,018 | HJ4 | B | 801 | ic50 | = | 15 | nM | -7.823909 | BindingDB | IC50=15nM,EC50=>2500nM | P04150 | Glucocorticoid receptor | CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1 | 471.685 | 6.4327 | 40.54 | 2 | 35 | 1 | 3 | 0.505202 |
6dxl | 2.45 | 2,018 | HG4 | A | 401 | kd | = | 1.6 | nM | -8.79588 | MOAD | Kd=1.6nM | Q86WV6,Q86WV6 | Stimulator of interferon protein,Stimulator of interferon protein | CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21 | 678.758 | 3.61844 | 215.66 | 13 | 50 | 4 | 12 | 0.132027 |
6dxt | 1.95 | 2,018 | HHY | A | 701 | kd | = | 370,000 | nM | -3.431798 | BindingDB | Kd=370000nM | P45974,P45974 | Ubiquitin carboxyl-terminal hydrolase 5,Ubiquitin carboxyl-terminal hydrolase 5 | O=C([O-])CCc1nnc(-c2ccccc2)o1 | 217.204 | 0.4191 | 79.05 | 4 | 16 | 0 | 5 | 0.741016 |
6dxx | 2.7 | 2,018 | WTF | B | 404 | ic50 | = | 500 | nM | -6.30103 | BindingDB | IC50=500nM | Q02083,Q02083,Q02083 | N-acylethanolamine-hydrolyzing acid amidase subunit alpha,N-acylethanolamine-hydrolyzing acid amidase subunit beta,N-acylethanolamine-hydrolyzing acid amidase subunit beta | CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)C[C@@H]1C | 447.557 | 3.5799 | 70.58 | 4 | 30 | 0 | 6 | 0.611463 |
6dxx | 2.7 | 2,018 | WTF | D | 408 | ic50 | = | 500 | nM | -6.30103 | BindingDB | IC50=500nM | Q02083,Q02083 | N-acylethanolamine-hydrolyzing acid amidase subunit alpha,N-acylethanolamine-hydrolyzing acid amidase subunit beta | CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)C[C@@H]1C | 447.557 | 3.5799 | 70.58 | 4 | 30 | 0 | 6 | 0.611463 |
6dxx | 2.7 | 2,018 | WTF | F | 405 | ic50 | = | 500 | nM | -6.30103 | BindingDB | IC50=500nM | Q02083,Q02083,Q02083 | N-acylethanolamine-hydrolyzing acid amidase subunit alpha,N-acylethanolamine-hydrolyzing acid amidase subunit beta,N-acylethanolamine-hydrolyzing acid amidase subunit beta | CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)C[C@@H]1C | 447.557 | 3.5799 | 70.58 | 4 | 30 | 0 | 6 | 0.611463 |
6dy7 | 1.9 | 2,019 | HH7 | A | 401 | kd | = | 66,200 | nM | -4.179142 | MOAD | Kd=66200.0nM | P61964 | WD repeat-containing protein 5 | Clc1ccc(OCCCNc2ncc[nH]2)c(Cl)c1 | 286.162 | 3.5975 | 49.94 | 6 | 18 | 2 | 3 | 0.797651 |
6dyn | 2.102 | 2,019 | HSM | A | 901 | kd | = | 638.9 | uM | -3.194567 | MOAD | Kd=638.9uM | Q9VDC6 | Ebony | [NH3+]CCc1c[nH]cn1 | 112.156 | -0.8059 | 56.32 | 2 | 8 | 2 | 1 | 0.516436 |
6dyr | 2.45 | 2,019 | HJD | A | 901 | kd | = | 218.6 | uM | -3.66035 | MOAD | Kd=218.6uM | Q9VDC6 | Ebony | [NH3+]CCC(=O)NCCc1cnc[nH]1 | 183.235 | -1.2996 | 85.42 | 5 | 13 | 3 | 2 | 0.529754 |
6dys | 2.3 | 2,019 | HJ1 | A | 902 | kd | = | 56.4 | uM | -4.248721 | MOAD | Kd=56.4uM | Q9VDC6 | Ebony | [NH3+]CCC(=O)NCCc1ccc(O)c(O)c1 | 225.268 | -0.6115 | 97.2 | 5 | 16 | 4 | 3 | 0.503074 |
6dyu | 1.6 | 2,019 | OS2 | A | 302 | kd | = | 0.055 | nM | -10.259637 | MOAD | Kd=0.055nM | Q9ZMY2,Q9ZMY2 | 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase | C#CCSC[C@H]1C[N@@H+](Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O | 318.426 | -0.7179 | 92.26 | 5 | 22 | 4 | 5 | 0.431409 |
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