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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5ko8 | 2.15 | 2,017 | IYR | A | 302 | kd | = | 8.2 | uM | -5.086186 | MOAD | Kd=8.2uM | F4KU78 | Nitroreductase | [NH3+][C@@H](Cc1ccc(O)c(I)c1)C(=O)[O-] | 307.087 | -1.1003 | 88 | 3 | 14 | 2 | 3 | 0.694918 |
5ko8 | 2.15 | 2,017 | IYR | B | 302 | kd | = | 8.2 | uM | -5.086186 | MOAD | Kd=8.2uM | F4KU78 | Nitroreductase | [NH3+][C@@H](Cc1ccc(O)c(I)c1)C(=O)[O-] | 307.087 | -1.1003 | 88 | 3 | 14 | 2 | 3 | 0.694918 |
5koq | 2.7 | 2,016 | 6VR | A | 402 | ic50 | = | 0.58 | nM | -9.236572 | BindingDB | IC50=0.580000nM | P00797 | Renin | CC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)[C@H]1CCC[NH2+]C1 | 414.574 | 2.8032 | 87.87 | 7 | 30 | 2 | 5 | 0.727373 |
5koq | 2.7 | 2,016 | 6VR | B | 402 | ic50 | = | 0.58 | nM | -9.236572 | BindingDB | IC50=0.580000nM | P00797 | Renin | CC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)[C@H]1CCC[NH2+]C1 | 414.574 | 2.8032 | 87.87 | 7 | 30 | 2 | 5 | 0.727373 |
5kos | 2.41 | 2,016 | 6VS | A | 402 | ic50 | = | 1.5 | nM | -8.823909 | MOAD | ic50=1.5nM | P00797 | Renin | COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1C[NH2+]C[C@H](C(=O)N2CCOCC2)C1 | 519.711 | 1.1314 | 113.5 | 10 | 37 | 2 | 7 | 0.445691 |
5kos | 2.41 | 2,016 | 6VS | B | 402 | ic50 | = | 1.5 | nM | -8.823909 | MOAD | ic50=1.5nM | P00797 | Renin | COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1C[NH2+]C[C@H](C(=O)N2CCOCC2)C1 | 519.711 | 1.1314 | 113.5 | 10 | 37 | 2 | 7 | 0.445691 |
5kot | 2.1 | 2,017 | 6VU | A | 402 | ic50 | = | 0.84 | nM | -9.075721 | BindingDB | IC50=0.840000nM | P00797 | Renin | COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2C[NH2+]C[C@H](C(=O)N3CCOCC3)C2)nc2ccccc21 | 500.664 | 1.3718 | 93.51 | 10 | 36 | 1 | 6 | 0.497661 |
5kot | 2.1 | 2,017 | 6VU | B | 402 | ic50 | = | 0.84 | nM | -9.075721 | BindingDB | IC50=0.840000nM | P00797 | Renin | COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2C[NH2+]C[C@H](C(=O)N3CCOCC3)C2)nc2ccccc21 | 500.664 | 1.3718 | 93.51 | 10 | 36 | 1 | 6 | 0.497661 |
5kpk | 2.4 | 2,018 | 6VK | A | 500 | ic50 | = | 0.005 | uM | -8.30103 | MOAD | ic50=0.005uM | P49841,P49841 | Glycogen synthase kinase-3 beta,Glycogen synthase kinase-3 beta | CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C3CC3)c1[C@]2(C)c1ccccc1 | 347.462 | 4.6618 | 57.78 | 2 | 26 | 2 | 3 | 0.830388 |
5kpk | 2.4 | 2,018 | 6VK | B | 500 | ic50 | = | 0.005 | uM | -8.30103 | MOAD | ic50=0.005uM | P49841,P49841 | Glycogen synthase kinase-3 beta,Glycogen synthase kinase-3 beta | CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C3CC3)c1[C@]2(C)c1ccccc1 | 347.462 | 4.6618 | 57.78 | 2 | 26 | 2 | 3 | 0.830388 |
5kpl | 2.6 | 2,018 | 6VL | A | 500 | ic50 | = | 515 | nM | -6.288193 | BindingDB | IC50=515nM | P49841 | Glycogen synthase kinase-3 beta | CC[C@@]1(c2ccccc2)C2=C(CC(C)(C)CC2=O)Nc2n[nH]cc21 | 321.424 | 4.1745 | 57.78 | 2 | 24 | 2 | 3 | 0.872372 |
5kpl | 2.6 | 2,018 | 6VL | B | 500 | ic50 | = | 515 | nM | -6.288193 | BindingDB | IC50=515nM | P49841 | Glycogen synthase kinase-3 beta | CC[C@@]1(c2ccccc2)C2=C(CC(C)(C)CC2=O)Nc2n[nH]cc21 | 321.424 | 4.1745 | 57.78 | 2 | 24 | 2 | 3 | 0.872372 |
5kqf | 1.98 | 2,016 | 6WD | A | 501 | ic50 | = | 0.31 | uM | -6.508638 | MOAD | ic50=0.31uM | P56817 | Beta-secretase 1 | C[C@@]1(c2ccc(F)cc2F)C[C@@H](c2cncnc2)SC(N)=[NH+]1 | 321.376 | 1.2435 | 65.77 | 2 | 22 | 2 | 4 | 0.873459 |
5kqg | 1.5 | 2,016 | 6VX | A | 200 | ki | = | 3.2 | uM | -5.49485 | MOAD | Ki=3.2uM | P24666 | Low molecular weight phosphotyrosine protein phosphatase | O=C(Nc1nc2ccccc2s1)[C@H](c1ccccc1)S(=O)(=O)[O-] | 347.397 | 2.5213 | 99.19 | 4 | 23 | 1 | 6 | 0.73116 |
5kqx | 2.4 | 2,016 | ROC | A | 101 | ki | = | 3.6 | nM | -8.443697 | MOAD | Ki=3.6nM | C8BD48,C8BD48 | Protease E35D-SQV,Protease E35D-SQV | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 | 671.863 | 1.6753 | 167.95 | 12 | 49 | 6 | 6 | 0.171369 |
5kqy | 1.65 | 2,016 | 017 | B | 101 | ki | = | 0.51 | nM | -9.29243 | MOAD | Ki=0.51nM | C8BD48,C8BD48 | Protease E35D-DRV,Protease E35D-DRV | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 | 547.674 | 2.3753 | 140.42 | 11 | 38 | 3 | 8 | 0.364423 |
5kr0 | 1.8 | 2,016 | 478 | A | 101 | ki | = | 0.71 | nM | -9.148742 | MOAD | Ki=0.71nM | C8BD48,C8BD48 | Protease E35D-APV,Protease E35D-APV | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 | 505.637 | 2.4028 | 131.19 | 11 | 35 | 3 | 7 | 0.39974 |
5kr1 | 1.6 | 2,016 | 017 | B | 101 | ki | = | 0.32 | nM | -9.49485 | MOAD | Ki=0.32nM | V5YAB1,V5YAB1 | Protease PR5-DRV,Protease PR5-DRV | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 | 547.674 | 2.3753 | 140.42 | 11 | 38 | 3 | 8 | 0.364423 |
5kr2 | 1.78 | 2,016 | ROC | A | 101 | ki | = | 3.3 | nM | -8.481486 | MOAD | Ki=3.3nM | V5YAB1,V5YAB1 | Protease PR5-SQV,Protease PR5-SQV | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 | 671.863 | 1.6753 | 167.95 | 12 | 49 | 6 | 6 | 0.171369 |
5kr2 | 1.78 | 2,016 | ROC | C | 101 | ki | = | 3.3 | nM | -8.481486 | MOAD | Ki=3.3nM | V5YAB1,V5YAB1,V5YAB1,V5YAB1 | Protease PR5-SQV,Protease PR5-SQV,Protease PR5-SQV,Protease PR5-SQV | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 | 671.863 | 1.6753 | 167.95 | 12 | 49 | 6 | 6 | 0.171369 |
5kr7 | 1.9 | 2,016 | 6X9 | A | 403 | ic50 | = | 2.88 | uM | -5.540608 | MOAD | ic50=2.88uM | Q9H3R0 | Lysine-specific demethylase 4C | CCc1c(C)[nH]c2c(C#N)c(C)nn2c1=O | 216.244 | 1.07352 | 73.95 | 1 | 16 | 1 | 4 | 0.774482 |
5kr7 | 1.9 | 2,016 | 6X9 | B | 403 | ic50 | = | 2.88 | uM | -5.540608 | MOAD | ic50=2.88uM | Q9H3R0 | Lysine-specific demethylase 4C | CCc1c(C)[nH]c2c(C#N)c(C)nn2c1=O | 216.244 | 1.07352 | 73.95 | 1 | 16 | 1 | 4 | 0.774482 |
5kr8 | 2.118 | 2,016 | 6WE | A | 502 | ic50 | = | 150 | nM | -6.823909 | MOAD | ic50=150.0nM | P56817 | Beta-secretase 1 | Cc1noc(C)c1[C@@H]1C[C@@](C)(c2ccc(F)cc2F)[NH+]=C(N)S1 | 338.403 | 2.05834 | 66.02 | 2 | 23 | 2 | 4 | 0.879618 |
5kr9 | 2.25 | 2,017 | CUE | A | 601 | ic50 | = | 75.7 | nM | -7.120904 | BindingDB | IC50=75.7nM | P03372 | Estrogen receptor | O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12 | 268.224 | 3.1036 | 83.81 | 0 | 20 | 2 | 5 | 0.478597 |
5kr9 | 2.25 | 2,017 | CUE | B | 601 | ic50 | = | 75.7 | nM | -7.120904 | BindingDB | IC50=75.7nM | P03372 | Estrogen receptor | O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12 | 268.224 | 3.1036 | 83.81 | 0 | 20 | 2 | 5 | 0.478597 |
5krd | 2.103 | 2,017 | 6X8 | A | 302 | kd | = | 67 | uM | -4.173925 | MOAD | Kd=67.0uM | F4KU78 | Nitroreductase | Oc1ccccc1I | 220.009 | 1.9968 | 20.23 | 0 | 8 | 1 | 1 | 0.662595 |
5krd | 2.103 | 2,017 | 6X8 | B | 302 | kd | = | 67 | uM | -4.173925 | MOAD | Kd=67.0uM | F4KU78 | Nitroreductase | Oc1ccccc1I | 220.009 | 1.9968 | 20.23 | 0 | 8 | 1 | 1 | 0.662595 |
5ksx | 2.65 | 2,017 | 7AM | F | 402 | ic50 | = | 3,700 | nM | -5.431798 | BindingDB | IC50=3700nM | P14324 | Farnesyl pyrophosphate synthase | Cc1ccc(-c2cc3c(N[C@@H](Cc4ccccc4)C(=O)NP(=O)([O-])[O-])ncnc3s2)cc1 | 466.459 | 2.63482 | 130.1 | 7 | 32 | 2 | 8 | 0.400539 |
5ksx | 2.65 | 2,017 | 7AM | F | 403 | ic50 | = | 3,700 | nM | -5.431798 | BindingDB | IC50=3700nM | P14324 | Farnesyl pyrophosphate synthase | Cc1ccc(-c2cc3c(N[C@@H](Cc4ccccc4)C(=O)NP(=O)([O-])[O-])ncnc3s2)cc1 | 466.459 | 2.63482 | 130.1 | 7 | 32 | 2 | 8 | 0.400539 |
5ktu | 1.38 | 2,016 | 6XB | A | 1201 | ic50 | = | 620 | nM | -6.207608 | BindingDB | IC50=620nM | Q92793,Q92793 | CREB-binding protein,CREB-binding protein | CC(=O)N1CCc2[nH]nc(Nc3ccccc3)c2C1 | 256.309 | 2.0579 | 61.02 | 2 | 19 | 2 | 3 | 0.86422 |
5ktw | 1.087 | 2,016 | 6XG | A | 1201 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20.0nM | Q92793 | CREB-binding protein | CC(=O)N1CCc2c(c(Nc3cccc(C(=O)NC(C)C)c3)nn2CC2CC2)C1 | 395.507 | 3.0795 | 79.26 | 6 | 29 | 2 | 5 | 0.787826 |
5ktw | 1.087 | 2,016 | 6XG | B | 1201 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20.0nM | Q92793,Q92793 | CREB-binding protein,CREB-binding protein | CC(=O)N1CCc2c(c(Nc3cccc(C(=O)NC(C)C)c3)nn2CC2CC2)C1 | 395.507 | 3.0795 | 79.26 | 6 | 29 | 2 | 5 | 0.787826 |
5ktw | 1.087 | 2,016 | 6XG | C | 1201 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20.0nM | Q92793,Q92793 | CREB-binding protein,CREB-binding protein | CC(=O)N1CCc2c(c(Nc3cccc(C(=O)NC(C)C)c3)nn2CC2CC2)C1 | 395.507 | 3.0795 | 79.26 | 6 | 29 | 2 | 5 | 0.787826 |
5ktx | 1.27 | 2,016 | 6XH | A | 1201 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM,EC50=1900nM | Q92793 | CREB-binding protein | CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2[C@H]2CCOC2)C1 | 424.48 | 3.0323 | 77.21 | 4 | 31 | 1 | 7 | 0.696746 |
5ku3 | 1.14 | 2,016 | 6XH | A | 211 | ic50 | = | 10,510 | nM | -4.978397 | BindingDB | IC50=10510nM | O60885 | Bromodomain-containing protein 4 | CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2[C@H]2CCOC2)C1 | 424.48 | 3.0323 | 77.21 | 4 | 31 | 1 | 7 | 0.696746 |
5ku6 | 1.8 | 2,017 | MZM | A | 301 | ki | = | 6,200 | nM | -5.207608 | BindingDB | Ki=6200nM,IC50=205nM | P22748 | Carbonic anhydrase 4 | CC(=O)N=c1sc(S(N)(=O)=O)nn1C | 236.278 | -1.4238 | 107.41 | 1 | 14 | 1 | 6 | 0.64491 |
5ku6 | 1.8 | 2,017 | MZM | B | 302 | ki | = | 6,200 | nM | -5.207608 | BindingDB | Ki=6200nM,IC50=205nM | P22748 | Carbonic anhydrase 4 | CC(=O)N=c1sc(S(N)(=O)=O)nn1C | 236.278 | -1.4238 | 107.41 | 1 | 14 | 1 | 6 | 0.64491 |
5ku6 | 1.8 | 2,017 | MZM | C | 301 | ki | = | 6,200 | nM | -5.207608 | BindingDB | Ki=6200nM,IC50=205nM | P22748 | Carbonic anhydrase 4 | CC(=O)N=c1sc(S(N)(=O)=O)nn1C | 236.278 | -1.4238 | 107.41 | 1 | 14 | 1 | 6 | 0.64491 |
5ku6 | 1.8 | 2,017 | MZM | D | 301 | ki | = | 6,200 | nM | -5.207608 | BindingDB | Ki=6200nM,IC50=205nM | P22748 | Carbonic anhydrase 4 | CC(=O)N=c1sc(S(N)(=O)=O)nn1C | 236.278 | -1.4238 | 107.41 | 1 | 14 | 1 | 6 | 0.64491 |
5ku9 | 2.2 | 2,017 | 6XJ | A | 402 | ic50 | = | 1.49 | uM | -5.826814 | MOAD | ic50=1.49uM | null | null | CNC(=O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)CN1C(=O)[C@@H](NC(=O)C[C@@H]([NH3+])Cc2ccc(Br)cc2)CCc2ccccc21 | 718.5 | 3.6268 | 135.25 | 12 | 45 | 4 | 4 | 0.227757 |
5ku9 | 2.2 | 2,017 | 6XJ | B | 401 | ic50 | = | 1.49 | uM | -5.826814 | MOAD | ic50=1.49uM | null | null | CNC(=O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)CN1C(=O)[C@@H](NC(=O)C[C@@H]([NH3+])Cc2ccc(Br)cc2)CCc2ccccc21 | 718.5 | 3.6268 | 135.25 | 12 | 45 | 4 | 4 | 0.227757 |
5kup | 1.389 | 2,016 | 6XL | A | 706 | ic50 | = | 7.2 | nM | -8.142668 | MOAD | ic50=7.2nM | Q06187 | Tyrosine-protein kinase BTK | Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccncn2)c1=O | 527.56 | 3.6089 | 127.82 | 5 | 39 | 2 | 10 | 0.354891 |
5kv8 | 1.949 | 2,017 | 6Y6 | A | 606 | ic50 | = | 14.5 | uM | -4.838632 | MOAD | ic50=14.5uM | G8G134 | Hemagglutinin-neuraminidase | COCc1cn([C@H]2C=C(C(=O)[O-])O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]2NC(=O)C(C)C)nn1 | 413.407 | -3.1469 | 179.09 | 9 | 29 | 4 | 11 | 0.322941 |
5kv8 | 1.949 | 2,017 | 6Y6 | B | 606 | ic50 | = | 14.5 | uM | -4.838632 | MOAD | ic50=14.5uM | G8G134 | Hemagglutinin-neuraminidase | COCc1cn([C@H]2C=C(C(=O)[O-])O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]2NC(=O)C(C)C)nn1 | 413.407 | -3.1469 | 179.09 | 9 | 29 | 4 | 11 | 0.322941 |
5kv9 | 2.0 | 2,017 | I57 | B | 605 | ic50 | = | 1.4 | uM | -5.853872 | MOAD | ic50=1.4uM | G8G134 | Hemagglutinin-neuraminidase | CC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1n1cc(-c2ccccc2)nn1 | 445.452 | -1.6263 | 169.86 | 8 | 32 | 4 | 10 | 0.372568 |
5kva | 1.827 | 2,016 | SAM | A | 301 | kd | = | 7.32 | uM | -5.135489 | MOAD | Kd=7.32uM | C5Z4W3 | caffeoyl-CoA O-methyltransferase | C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 399.453 | -3.9737 | 187.08 | 7 | 27 | 4 | 10 | 0.336655 |
5kva | 1.827 | 2,016 | SAM | B | 301 | kd | = | 7.32 | uM | -5.135489 | MOAD | Kd=7.32uM | C5Z4W3 | caffeoyl-CoA O-methyltransferase | C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 399.453 | -3.9737 | 187.08 | 7 | 27 | 4 | 10 | 0.336655 |
5kvt | 2.45 | 2,017 | YMX | A | 801 | ic50 | = | 0.6 | nM | -9.221849 | BindingDB | IC50=0.600nM | P04629 | High affinity nerve growth factor receptor | C[NH+]1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1 | 561.657 | 3.6098 | 86.72 | 7 | 41 | 4 | 5 | 0.277145 |
5kww | 2.5 | 2,017 | 6YA | F | 613 | kd | = | 7.4 | nM | -8.130768 | MOAD | Kd=7.4nM | null | null | CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)cc2cc(Cl)ccc21 | 500.93 | 3.8514 | 78.89 | 7 | 33 | 0 | 7 | 0.385942 |
5kx7 | 2.8 | 2,016 | 6YD | B | 9901 | ic50 | = | 36 | nM | -7.443697 | BindingDB | IC50=36nM | Q9NWZ3 | Interleukin-1 receptor-associated kinase 4 | Cn1cc(-c2cccc(C(=O)Nc3cn(C)nc3C(N)=O)n2)cn1 | 325.332 | 0.5668 | 120.72 | 4 | 24 | 2 | 7 | 0.726064 |
5kx8 | 2.671 | 2,016 | 6YE | A | 501 | ic50 | = | 38 | nM | -7.420216 | BindingDB | IC50=38nM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | Cn1cc(NC(=O)c2cnn3ccc(N4CC[NH2+]CC4)nc23)c(C(N)=O)n1 | 370.397 | -1.8026 | 140.05 | 4 | 27 | 3 | 8 | 0.494828 |
5kx8 | 2.671 | 2,016 | 6YE | B | 501 | ic50 | = | 38 | nM | -7.420216 | BindingDB | IC50=38nM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | Cn1cc(NC(=O)c2cnn3ccc(N4CC[NH2+]CC4)nc23)c(C(N)=O)n1 | 370.397 | -1.8026 | 140.05 | 4 | 27 | 3 | 8 | 0.494828 |
5kx8 | 2.671 | 2,016 | 6YE | C | 501 | ic50 | = | 38 | nM | -7.420216 | BindingDB | IC50=38nM | Q9NWZ3 | Interleukin-1 receptor-associated kinase 4 | Cn1cc(NC(=O)c2cnn3ccc(N4CC[NH2+]CC4)nc23)c(C(N)=O)n1 | 370.397 | -1.8026 | 140.05 | 4 | 27 | 3 | 8 | 0.494828 |
5kx8 | 2.671 | 2,016 | 6YE | D | 501 | ic50 | = | 38 | nM | -7.420216 | BindingDB | IC50=38nM | Q9NWZ3 | Interleukin-1 receptor-associated kinase 4 | Cn1cc(NC(=O)c2cnn3ccc(N4CC[NH2+]CC4)nc23)c(C(N)=O)n1 | 370.397 | -1.8026 | 140.05 | 4 | 27 | 3 | 8 | 0.494828 |
5kxa | 2.59 | 2,016 | 6Y7 | A | 905 | ic50 | <= | 500 | nM | -6.30103 | BindingDB | IC50=<500nM | Q13822 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 | CCn1cc(-n2c(C3CC3)c(Sc3cccc(C(=O)[O-])c3F)c3ccc(Cl)c(F)c32)cn1 | 472.924 | 5.1706 | 62.88 | 6 | 32 | 0 | 6 | 0.38812 |
5kxe | 2.09 | 2,016 | 6Y2 | A | 306 | kd | = | 5.45 | uM | -5.263603 | MOAD | Kd=5.45uM | A0A1D5B395 | Wisteria floribunda agglutinin | CC(=O)N[C@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O | 545.498 | -3.1147 | 239.41 | 9 | 38 | 7 | 13 | 0.120204 |
5kxe | 2.09 | 2,016 | 6Y2 | B | 308 | kd | = | 5.45 | uM | -5.263603 | MOAD | Kd=5.45uM | A0A1D5B395 | Wisteria floribunda agglutinin | CC(=O)N[C@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O | 545.498 | -3.1147 | 239.41 | 9 | 38 | 7 | 13 | 0.120204 |
5kxe | 2.09 | 2,016 | 6Y2 | C | 303 | kd | = | 5.45 | uM | -5.263603 | MOAD | Kd=5.45uM | A0A1D5B395 | Wisteria floribunda agglutinin | CC(=O)N[C@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O | 545.498 | -3.1147 | 239.41 | 9 | 38 | 7 | 13 | 0.120204 |
5kxe | 2.09 | 2,016 | 6Y2 | D | 303 | kd | = | 5.45 | uM | -5.263603 | MOAD | Kd=5.45uM | A0A1D5B395 | Wisteria floribunda agglutinin | CC(=O)N[C@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O | 545.498 | -3.1147 | 239.41 | 9 | 38 | 7 | 13 | 0.120204 |
5kxi | 3.941 | 2,016 | NCT | A | 402 | ki | = | 12 | nM | -7.920819 | BindingDB | IC50=3.8nM,Ki=12.0nM,EC50=132000nM | P43681,P17787 | Neuronal acetylcholine receptor subunit alpha-4,Neuronal acetylcholine receptor subunit beta-2 | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
5kxi | 3.941 | 2,016 | NCT | D | 402 | ki | = | 2 | nM | -8.69897 | BindingDB | Ki=2nM,IC50=430nM,EC50=2400nM | P17787,P43681 | Neuronal acetylcholine receptor subunit beta-2,Neuronal acetylcholine receptor subunit alpha-4 | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
5kya | 2.598 | 2,016 | 6Y4 | A | 501 | ki | = | 6 | nM | -8.221849 | BindingDB | EC50=46nM,Ki=6.0nM | P55055 | Oxysterols receptor LXR-beta | CC(C)[C@@H]1c2nn(-c3cccc(S(C)(=O)=O)c3)cc2CN1c1ncc(CO)c(C(F)(F)F)n1 | 481.5 | 3.2942 | 101.21 | 5 | 33 | 1 | 8 | 0.596776 |
5kya | 2.598 | 2,016 | 6Y4 | E | 501 | ki | = | 6 | nM | -8.221849 | BindingDB | EC50=46nM,Ki=6.0nM | P55055 | Oxysterols receptor LXR-beta | CC(C)[C@@H]1c2nn(-c3cccc(S(C)(=O)=O)c3)cc2CN1c1ncc(CO)c(C(F)(F)F)n1 | 481.5 | 3.2942 | 101.21 | 5 | 33 | 1 | 8 | 0.596776 |
5kyj | 2.8 | 2,016 | 6Y8 | A | 501 | ki | = | 13 | nM | -7.886057 | BindingDB | Ki=13nM,EC50=15nM | P55055 | Oxysterols receptor LXR-beta | COc1ncc(F)c(N2Cc3cn(-c4cccc(S(C)(=O)=O)c4)nc3[C@H]2C(C)C)n1 | 431.493 | 2.9308 | 90.21 | 5 | 30 | 0 | 8 | 0.613457 |
5kyj | 2.8 | 2,016 | 6Y8 | E | 501 | ki | = | 13 | nM | -7.886057 | BindingDB | Ki=13nM,EC50=15nM | P55055 | Oxysterols receptor LXR-beta | COc1ncc(F)c(N2Cc3cn(-c4cccc(S(C)(=O)=O)c4)nc3[C@H]2C(C)C)n1 | 431.493 | 2.9308 | 90.21 | 5 | 30 | 0 | 8 | 0.613457 |
5kz0 | 2.3 | 2,016 | 6YL | A | 1501 | ki | = | 22 | nM | -7.657577 | MOAD | Ki=22.0nM | Q9UM73 | ALK tyrosine kinase receptor | Cc1nn(C)cc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2C(=O)N(C)C)c1 | 397.454 | 3.35362 | 86.27 | 5 | 29 | 1 | 6 | 0.713479 |
5kzd | 2.334 | 2,017 | RCJ | A | 301 | ki | = | 0.39 | mM | -3.408935 | MOAD | Ki=0.39mM | Q2G160,Q2G160,Q2G160 | N-acetylneuraminate lyase,N-acetylneuraminate lyase,N-acetylneuraminate lyase | CC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)C[C@H](O)C(=O)[O-] | 310.279 | -5.5721 | 190.61 | 9 | 21 | 7 | 9 | 0.217421 |
5kzd | 2.334 | 2,017 | RCJ | B | 301 | ki | = | 0.39 | mM | -3.408935 | MOAD | Ki=0.39mM | Q2G160,Q2G160,Q2G160 | N-acetylneuraminate lyase,N-acetylneuraminate lyase,N-acetylneuraminate lyase | CC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)C[C@H](O)C(=O)[O-] | 310.279 | -5.5721 | 190.61 | 9 | 21 | 7 | 9 | 0.217421 |
5kzd | 2.334 | 2,017 | RCJ | C | 301 | ki | = | 0.39 | mM | -3.408935 | MOAD | Ki=0.39mM | Q2G160,Q2G160,Q2G160 | N-acetylneuraminate lyase,N-acetylneuraminate lyase,N-acetylneuraminate lyase | CC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)C[C@H](O)C(=O)[O-] | 310.279 | -5.5721 | 190.61 | 9 | 21 | 7 | 9 | 0.217421 |
5kzd | 2.334 | 2,017 | RCJ | D | 301 | ki | = | 0.39 | mM | -3.408935 | MOAD | Ki=0.39mM | Q2G160,Q2G160,Q2G160 | N-acetylneuraminate lyase,N-acetylneuraminate lyase,N-acetylneuraminate lyase | CC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)C[C@H](O)C(=O)[O-] | 310.279 | -5.5721 | 190.61 | 9 | 21 | 7 | 9 | 0.217421 |
5kzi | 2.1 | 2,016 | 6YN | A | 401 | ic50 | = | 0.07 | nM | -10.154902 | MOAD | ic50=0.07nM | P11309 | Serine/threonine-protein kinase pim-1 | [NH3+][C@H]1CCCN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C1 | 422.463 | 3.0238 | 85.99 | 4 | 31 | 2 | 6 | 0.528091 |
5l01 | 1.9 | 2,017 | 6Z4 | A | 502 | ic50 | = | 33 | nM | -7.481486 | MOAD | ic50=33.0nM | P17752 | Tryptophan 5-hydroxylase 1 | Nc1nc(O[C@H](c2ccc(Cl)cc2-c2ccccc2)C(F)(F)F)cc(N2CCC3(CC2)C[NH2+][C@H](C(=O)[O-])C3)n1 | 561.992 | 2.7338 | 121.01 | 6 | 39 | 2 | 7 | 0.474548 |
5l0b | 2.41 | 2,016 | 6ZM | A | 911 | ic50 | = | 520 | nM | -6.283997 | MOAD | ic50=520.0nM | Q64610 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 | CC(=O)N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1 | 308.385 | 1.9605 | 58.12 | 2 | 23 | 1 | 4 | 0.921224 |
5l0b | 2.41 | 2,016 | 6ZM | B | 908 | ic50 | = | 520 | nM | -6.283997 | MOAD | ic50=520.0nM | Q64610 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 | CC(=O)N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1 | 308.385 | 1.9605 | 58.12 | 2 | 23 | 1 | 4 | 0.921224 |
5l0k | 2.73 | 2,016 | 6ZO | A | 906 | ic50 | = | 307 | nM | -6.512862 | BindingDB | IC50=307nM | Q64610,Q64610 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 2,Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 | O=C(CC[NH+]1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1 | 479.34 | 2.538 | 97.05 | 6 | 32 | 2 | 5 | 0.53016 |
5l0k | 2.73 | 2,016 | 6ZO | B | 907 | ic50 | = | 307 | nM | -6.512862 | BindingDB | IC50=307nM | Q64610 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 | O=C(CC[NH+]1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1 | 479.34 | 2.538 | 97.05 | 6 | 32 | 2 | 5 | 0.53016 |
5l11 | 1.849 | 2,016 | RJW | A | 601 | ki | = | 374 | nM | -6.427128 | BindingDB | Ki=374nM,EC50=600nM | O00482 | Nuclear receptor subfamily 5 group A member 2 | C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1ccccc1 | 386.579 | 7.285 | 20.23 | 8 | 29 | 1 | 1 | 0.472409 |
5l13 | 2.4 | 2,017 | 6ZE | A | 606 | ki | = | 19 | nM | -7.721246 | MOAD | Ki=19.0nM | P05091,P05091 | Aldehyde dehydrogenase, mitochondrial,Aldehyde dehydrogenase, mitochondrial | CCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O | 270.328 | 4.41696 | 43.35 | 2 | 20 | 0 | 3 | 0.64741 |
5l13 | 2.4 | 2,017 | 6ZE | B | 605 | ki | = | 19 | nM | -7.721246 | MOAD | Ki=19.0nM | P05091,P05091 | Aldehyde dehydrogenase, mitochondrial,Aldehyde dehydrogenase, mitochondrial | CCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O | 270.328 | 4.41696 | 43.35 | 2 | 20 | 0 | 3 | 0.64741 |
5l13 | 2.4 | 2,017 | 6ZE | C | 603 | ki | = | 19 | nM | -7.721246 | MOAD | Ki=19.0nM | P05091,P05091 | Aldehyde dehydrogenase, mitochondrial,Aldehyde dehydrogenase, mitochondrial | CCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O | 270.328 | 4.41696 | 43.35 | 2 | 20 | 0 | 3 | 0.64741 |
5l13 | 2.4 | 2,017 | 6ZE | D | 607 | ki | = | 19 | nM | -7.721246 | MOAD | Ki=19.0nM | P05091,P05091 | Aldehyde dehydrogenase, mitochondrial,Aldehyde dehydrogenase, mitochondrial | CCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O | 270.328 | 4.41696 | 43.35 | 2 | 20 | 0 | 3 | 0.64741 |
5l13 | 2.4 | 2,017 | 6ZE | E | 607 | ki | = | 19 | nM | -7.721246 | MOAD | Ki=19.0nM | P05091,P05091 | Aldehyde dehydrogenase, mitochondrial,Aldehyde dehydrogenase, mitochondrial | CCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O | 270.328 | 4.41696 | 43.35 | 2 | 20 | 0 | 3 | 0.64741 |
5l13 | 2.4 | 2,017 | 6ZE | F | 605 | ki | = | 19 | nM | -7.721246 | MOAD | Ki=19.0nM | P05091,P05091 | Aldehyde dehydrogenase, mitochondrial,Aldehyde dehydrogenase, mitochondrial | CCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O | 270.328 | 4.41696 | 43.35 | 2 | 20 | 0 | 3 | 0.64741 |
5l13 | 2.4 | 2,017 | 6ZE | G | 608 | ki | = | 19 | nM | -7.721246 | MOAD | Ki=19.0nM | P05091,P05091 | Aldehyde dehydrogenase, mitochondrial,Aldehyde dehydrogenase, mitochondrial | CCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O | 270.328 | 4.41696 | 43.35 | 2 | 20 | 0 | 3 | 0.64741 |
5l13 | 2.4 | 2,017 | 6ZE | H | 603 | ki | = | 19 | nM | -7.721246 | MOAD | Ki=19.0nM | P05091,P05091 | Aldehyde dehydrogenase, mitochondrial,Aldehyde dehydrogenase, mitochondrial | CCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O | 270.328 | 4.41696 | 43.35 | 2 | 20 | 0 | 3 | 0.64741 |
5l1o | 2.03 | 2,016 | 7PF | A | 401 | kd | = | 7.2 | uM | -5.142668 | MOAD | Kd=7.2uM | E3VWI3 | Pentalenolactone synthase | CC1(C)C[C@H]2C=C(C(=O)[O-])[C@@H]3COC(=O)[C@]4(CO4)[C@]23C1 | 277.296 | 0.0409 | 78.96 | 1 | 20 | 0 | 5 | 0.499289 |
5l1q | 2.03 | 2,016 | 7DF | A | 502 | kd | = | 170 | uM | -3.769551 | MOAD | Kd=170.0uM | E3VWI3 | Pentalenolactone synthase | CC1(C)C[C@H]2C[C@@H](C(=O)[O-])[C@@H]3COC(=O)[C@]4(CO4)[C@]23C1 | 279.312 | 0.1208 | 78.96 | 1 | 20 | 0 | 5 | 0.50301 |
5l1s | 2.08 | 2,016 | 7PF | A | 401 | kd | = | 160 | uM | -3.79588 | MOAD | Kd=160.0uM | E3VWI3 | Pentalenolactone synthase | CC1(C)C[C@H]2C=C(C(=O)[O-])[C@@H]3COC(=O)[C@]4(CO4)[C@]23C1 | 277.296 | 0.0409 | 78.96 | 1 | 20 | 0 | 5 | 0.499289 |
5l1t | 2.082 | 2,016 | 7PF | A | 401 | kd | = | 115 | uM | -3.939302 | MOAD | Kd=115.0uM | E3VWI3 | Pentalenolactone synthase | CC1(C)C[C@H]2C=C(C(=O)[O-])[C@@H]3COC(=O)[C@]4(CO4)[C@]23C1 | 277.296 | 0.0409 | 78.96 | 1 | 20 | 0 | 5 | 0.499289 |
5l1u | 2.074 | 2,016 | 7PF | A | 401 | kd | = | 340 | uM | -3.468521 | MOAD | Kd=340.0uM | E3VWI3 | Pentalenolactone synthase | CC1(C)C[C@H]2C=C(C(=O)[O-])[C@@H]3COC(=O)[C@]4(CO4)[C@]23C1 | 277.296 | 0.0409 | 78.96 | 1 | 20 | 0 | 5 | 0.499289 |
5l1v | 2.12 | 2,016 | 7PF | A | 401 | kd | = | 43 | uM | -4.366532 | MOAD | Kd=43.0uM | E3VWI3 | Pentalenolactone synthase | CC1(C)C[C@H]2C=C(C(=O)[O-])[C@@H]3COC(=O)[C@]4(CO4)[C@]23C1 | 277.296 | 0.0409 | 78.96 | 1 | 20 | 0 | 5 | 0.499289 |
5l1w | 2.06 | 2,016 | 7PF | A | 401 | kd | = | 31 | uM | -4.508638 | MOAD | Kd=31.0uM | E3VWI3 | Pentalenolactone synthase | CC1(C)C[C@H]2C=C(C(=O)[O-])[C@@H]3COC(=O)[C@]4(CO4)[C@]23C1 | 277.296 | 0.0409 | 78.96 | 1 | 20 | 0 | 5 | 0.499289 |
5l2i | 2.75 | 2,016 | LQQ | A | 900 | ki | = | 27 | nM | -7.568636 | BindingDB | IC50=16nM,Ki=27nM | Q00534 | Cyclin-dependent kinase 6 | CC(=O)c1c(C)c2cnc(Nc3ccc(N4CC[NH2+]CC4)cn3)nc2n(C2CCCC2)c1=O | 448.551 | 1.93962 | 109.62 | 5 | 33 | 2 | 8 | 0.574182 |
5l2m | 1.7 | 2,017 | 6ZY | A | 602 | ki | = | 170 | nM | -6.769551 | MOAD | Ki=170.0nM | P00352 | Retinal dehydrogenase 1 | Cc1oc2cc3oc(=O)c(CCC(=O)N4CCCCC4)c(C)c3cc2c1C | 367.445 | 4.40956 | 63.66 | 3 | 27 | 0 | 4 | 0.643392 |
5l2n | 1.7 | 2,017 | 6ZU | A | 602 | ic50 | = | 2.8 | uM | -5.552842 | MOAD | ic50=2.8uM | P00352 | Retinal dehydrogenase 1 | Cc1c(Cc2ccccc2)c(=O)oc2cc(OS(C)(=O)=O)ccc12 | 344.388 | 3.03062 | 73.58 | 4 | 24 | 0 | 5 | 0.53716 |
5l2o | 2.05 | 2,017 | 6ZW | A | 601 | ic50 | = | 0.76 | uM | -6.119186 | MOAD | ic50=0.76uM | P00352 | Retinal dehydrogenase 1 | CCN(CC)c1ccc2c(C)cc(=O)oc2c1 | 231.295 | 2.94762 | 33.45 | 3 | 17 | 0 | 3 | 0.761405 |
5l2o | 2.05 | 2,017 | 6ZW | B | 601 | ic50 | = | 0.76 | uM | -6.119186 | MOAD | ic50=0.76uM | P00352 | Retinal dehydrogenase 1 | CCN(CC)c1ccc2c(C)cc(=O)oc2c1 | 231.295 | 2.94762 | 33.45 | 3 | 17 | 0 | 3 | 0.761405 |
5l2o | 2.05 | 2,017 | 6ZW | C | 601 | ic50 | = | 0.76 | uM | -6.119186 | MOAD | ic50=0.76uM | P00352 | Retinal dehydrogenase 1 | CCN(CC)c1ccc2c(C)cc(=O)oc2c1 | 231.295 | 2.94762 | 33.45 | 3 | 17 | 0 | 3 | 0.761405 |
5l2o | 2.05 | 2,017 | 6ZW | D | 601 | ic50 | = | 0.76 | uM | -6.119186 | MOAD | ic50=0.76uM | P00352 | Retinal dehydrogenase 1 | CCN(CC)c1ccc2c(C)cc(=O)oc2c1 | 231.295 | 2.94762 | 33.45 | 3 | 17 | 0 | 3 | 0.761405 |
5l2o | 2.05 | 2,017 | 6ZW | E | 601 | ic50 | = | 0.76 | uM | -6.119186 | MOAD | ic50=0.76uM | P00352 | Retinal dehydrogenase 1 | CCN(CC)c1ccc2c(C)cc(=O)oc2c1 | 231.295 | 2.94762 | 33.45 | 3 | 17 | 0 | 3 | 0.761405 |
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