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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5ueo | 1.85 | 2,017 | 87G | B | 501 | ki | = | 11 | nM | -7.958607 | BindingDB | EC50=56nM,Ki=11nM | O60885,O60885 | Bromodomain-containing protein 4,Bromodomain-containing protein 4 | CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c3c(=O)[nH]ccc23)c1 | 459.474 | 4.3657 | 93.19 | 6 | 32 | 2 | 5 | 0.447968 |
5uep | 1.77 | 2,017 | 88P | A | 501 | ki | = | 25,000 | nM | -4.60206 | BindingDB | Ki=25000nM | O60885 | Bromodomain-containing protein 4 | CCOC(=O)c1[nH]c(C)c2c1CCCC2=O | 221.256 | 2.01882 | 59.16 | 2 | 16 | 1 | 3 | 0.777064 |
5ueq | 1.7 | 2,017 | 87M | A | 501 | ki | = | 10 | nM | -8 | BindingDB | Ki=10nM,EC50=75nM | O60885 | Bromodomain-containing protein 4 | CCS(=O)(=O)Nc1ccc(Oc2ccccc2)c(-c2[nH]c(C)c3c(=O)[nH]ncc23)c1 | 424.482 | 3.78052 | 116.94 | 6 | 30 | 3 | 5 | 0.435434 |
5uer | 1.87 | 2,017 | 87P | A | 501 | ki | = | 43 | nM | -7.366532 | BindingDB | Ki=43.0nM,EC50=51nM | O60885 | Bromodomain-containing protein 4 | Cc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)c2c1C(=O)CCC2 | 410.495 | 4.67292 | 88.26 | 5 | 29 | 2 | 4 | 0.639565 |
5ues | 1.62 | 2,017 | 87S | A | 501 | ki | = | 410 | nM | -6.387216 | BindingDB | EC50=280nM,Ki=410nM | O60885 | Bromodomain-containing protein 4 | Cc1[nH]c(-c2ccccc2Oc2ccc(Cl)cc2)cc1C(N)=O | 326.783 | 4.53472 | 68.11 | 4 | 23 | 2 | 2 | 0.738954 |
5uet | 2.29 | 2,017 | 87V | A | 501 | ki | = | 12,000 | nM | -4.920819 | BindingDB | Ki=12000nM | O60885 | Bromodomain-containing protein 4 | Cc1[nH]c(-c2ccccc2)cc1C(N)=O | 200.241 | 2.08902 | 58.88 | 2 | 15 | 2 | 1 | 0.765727 |
5ueu | 2.26 | 2,017 | 0S6 | A | 501 | ki | = | 17 | nM | -7.769551 | BindingDB | Ki=17nM,IC50=18.2nM | O60885,O60885 | Bromodomain-containing protein 4,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 |
5ueu | 2.26 | 2,017 | 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 |
5uev | 1.94 | 2,017 | 88Y | A | 501 | ki | = | 21,000 | nM | -4.677781 | BindingDB | Ki=21000nM | O60885 | Bromodomain-containing protein 4 | CC(=O)c1cc(-c2ccccc2N)[nH]c1C | 214.268 | 2.77492 | 58.88 | 2 | 16 | 2 | 2 | 0.59618 |
5uex | 2.29 | 2,017 | 89D | A | 501 | ki | = | 1.5 | nM | -8.823909 | MOAD | Ki=1.5nM | O60885 | Bromodomain-containing protein 4 | CCS(=O)(=O)Nc1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(F)cc(F)c1O2 | 490.528 | 4.5995 | 86.63 | 3 | 34 | 1 | 6 | 0.580043 |
5uey | 2.41 | 2,017 | 88M | A | 501 | ki | = | 5.1 | nM | -8.29243 | MOAD | Ki=5.1nM | O60885 | Bromodomain-containing protein 4 | CCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1Oc1ccc(F)cc1F | 464.49 | 4.2831 | 86.63 | 8 | 32 | 1 | 6 | 0.537743 |
5uez | 1.51 | 2,017 | 89G | A | 501 | ki | = | 970 | nM | -6.013228 | MOAD | Ki=970.0nM | O60885 | Bromodomain-containing protein 4 | COc1cc(=O)n(C)nc1-c1ccccc1Oc1ccccc1 | 308.337 | 3.2482 | 53.35 | 4 | 23 | 0 | 5 | 0.742201 |
5uf0 | 1.35 | 2,017 | 89J | A | 501 | ki | = | 160 | uM | -3.79588 | MOAD | Ki=160.0uM | O60885 | Bromodomain-containing protein 4 | CNc1cc(=O)n(C)nc1-c1ccccc1 | 215.256 | 1.489 | 46.92 | 2 | 16 | 1 | 4 | 0.825187 |
5ufi | 2.58 | 2,017 | 8B1 | A | 301 | ic50 | = | 21 | nM | -7.677781 | BindingDB | IC50=21nM | Q96GG9,Q96GG9 | DCN1-like protein 1,DCN1-like protein 1 | CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)CC[NH+]1CCOCC1)C1CCCCC1 | 586.823 | 2.3435 | 113.86 | 13 | 41 | 4 | 6 | 0.287884 |
5ufi | 2.58 | 2,017 | 8B1 | B | 301 | ic50 | = | 21 | nM | -7.677781 | BindingDB | IC50=21nM | Q96GG9,Q96GG9 | DCN1-like protein 1,DCN1-like protein 1 | CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)CC[NH+]1CCOCC1)C1CCCCC1 | 586.823 | 2.3435 | 113.86 | 13 | 41 | 4 | 6 | 0.287884 |
5ufi | 2.58 | 2,017 | 8B1 | C | 301 | ic50 | = | 21 | nM | -7.677781 | BindingDB | IC50=21nM | Q96GG9,Q96GG9 | DCN1-like protein 1,DCN1-like protein 1 | CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)CC[NH+]1CCOCC1)C1CCCCC1 | 586.823 | 2.3435 | 113.86 | 13 | 41 | 4 | 6 | 0.287884 |
5ufi | 2.58 | 2,017 | 8B1 | D | 301 | ic50 | = | 21 | nM | -7.677781 | BindingDB | IC50=21nM | Q96GG9,Q96GG9 | DCN1-like protein 1,DCN1-like protein 1 | CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)CC[NH+]1CCOCC1)C1CCCCC1 | 586.823 | 2.3435 | 113.86 | 13 | 41 | 4 | 6 | 0.287884 |
5ufo | 2.802 | 2,017 | 87J | A | 601 | kd | = | 37 | nM | -7.431798 | BindingDB | EC50=240nM,Kd=37nM | P51449 | Nuclear receptor ROR-gamma | COc1nc2ccc([C@](O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1-c1ccc(S(C)(=O)=O)cc1 | 603.022 | 5.3988 | 107.2 | 6 | 41 | 1 | 8 | 0.277318 |
5ufp | 1.9 | 2,017 | 86D | A | 401 | ic50 | = | 10 | nM | -8 | BindingDB | IC50=10.0nM,EC50=6.0nM | Q99814 | Endothelial PAS domain-containing protein 1 | N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)[C@H]3O)c1 | 419.327 | 3.71078 | 87.39 | 4 | 28 | 1 | 5 | 0.763863 |
5ufr | 2.068 | 2,017 | 88J | A | 601 | kd | = | 0.002 | uM | -8.69897 | MOAD | Kd=0.002uM | P51449 | Nuclear receptor ROR-gamma | CN(C)c1nc2ccc([C@](O)(c3ccncc3)c3cncn3C)cc2c(Cl)c1-c1ccccc1 | 469.976 | 5.0339 | 67.07 | 5 | 34 | 1 | 6 | 0.390592 |
5ufr | 2.068 | 2,017 | 88J | B | 601 | kd | = | 0.002 | uM | -8.69897 | MOAD | Kd=0.002uM | P51449 | Nuclear receptor ROR-gamma | CN(C)c1nc2ccc([C@](O)(c3ccncc3)c3cncn3C)cc2c(Cl)c1-c1ccccc1 | 469.976 | 5.0339 | 67.07 | 5 | 34 | 1 | 6 | 0.390592 |
5ufs | 2.118 | 2,017 | 1TA | A | 301 | ki | = | 3.2 | nM | -8.49485 | MOAD | Ki=3.2nM | A0A1X8XLE9 | Ancestral Glucocorticoid Receptor2 | CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 | 434.504 | 2.4188 | 93.06 | 2 | 31 | 2 | 6 | 0.693508 |
5ufs | 2.118 | 2,017 | 1TA | B | 301 | ki | = | 3.2 | nM | -8.49485 | MOAD | Ki=3.2nM | A0A1X8XLE9 | Ancestral Glucocorticoid Receptor2 | CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 | 434.504 | 2.4188 | 93.06 | 2 | 31 | 2 | 6 | 0.693508 |
5ug2 | 1.34 | 2,017 | 86J | A | 302 | kd | ~ | 712 | uM | -3.14752 | MOAD | Kd~712.0uM | B3LRE1 | Peroxidase | Cc1nc2ccc(F)cn2c1N | 165.171 | 1.36402 | 43.32 | 0 | 12 | 1 | 3 | 0.640143 |
5uga | 1.82 | 2,017 | 8BM | A | 9001 | ki | = | 161 | nM | -6.793174 | MOAD | Ki=161.0nM | P00533 | Epidermal growth factor receptor | CC(=O)N1CC[C@H](Nc2nc(Nc3ccc(N4CC[NH+](C)CC4)cc3)c3ncn(C(C)C)c3n2)C1 | 478.625 | 1.5182 | 95.65 | 6 | 35 | 3 | 8 | 0.494428 |
5ugb | 2.53 | 2,017 | 8BM | A | 9001 | ki | = | 161 | nM | -6.793174 | BindingDB | Ki=161nM | P00533 | Epidermal growth factor receptor | CC(=O)N1CC[C@H](Nc2nc(Nc3ccc(N4CC[NH+](C)CC4)cc3)c3ncn(C(C)C)c3n2)C1 | 478.625 | 1.5182 | 95.65 | 6 | 35 | 3 | 8 | 0.494428 |
5ugd | 1.38 | 2,017 | 89S | A | 801 | ic50 | = | 240 | nM | -6.619789 | BindingDB | IC50=240nM | P00747 | Plasminogen | CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccncc2)cc1)NC(=O)[C@H]1CC[C@H](C[NH3+])CC1 | 523.742 | 4.2129 | 107.96 | 16 | 38 | 3 | 4 | 0.286463 |
5ugf | 2.2 | 2,017 | IM5 | A | 308 | ki | = | 7 | nM | -8.154902 | BindingDB | Ki=7nM | P00491,P00491 | Purine nucleoside phosphorylase,Purine nucleoside phosphorylase | Nc1nc2c(C[N@@H+]3C[C@H](CO)[C@@H](O)C3)c[nH]c2c(=O)[nH]1 | 280.308 | -2.7987 | 132.46 | 3 | 20 | 6 | 5 | 0.361286 |
5ugf | 2.2 | 2,017 | IM5 | B | 306 | ki | = | 7 | nM | -8.154902 | BindingDB | Ki=7nM | P00491,P00491 | Purine nucleoside phosphorylase,Purine nucleoside phosphorylase | Nc1nc2c(C[N@@H+]3C[C@H](CO)[C@@H](O)C3)c[nH]c2c(=O)[nH]1 | 280.308 | -2.7987 | 132.46 | 3 | 20 | 6 | 5 | 0.361286 |
5ugf | 2.2 | 2,017 | IM5 | C | 305 | ki | = | 7 | nM | -8.154902 | BindingDB | Ki=7nM | P00491,P00491 | Purine nucleoside phosphorylase,Purine nucleoside phosphorylase | Nc1nc2c(C[N@@H+]3C[C@H](CO)[C@@H](O)C3)c[nH]c2c(=O)[nH]1 | 280.308 | -2.7987 | 132.46 | 3 | 20 | 6 | 5 | 0.361286 |
5ugf | 2.2 | 2,017 | IM5 | D | 307 | ki | = | 7 | nM | -8.154902 | BindingDB | Ki=7nM | P00491,P00491 | Purine nucleoside phosphorylase,Purine nucleoside phosphorylase | Nc1nc2c(C[N@@H+]3C[C@H](CO)[C@@H](O)C3)c[nH]c2c(=O)[nH]1 | 280.308 | -2.7987 | 132.46 | 3 | 20 | 6 | 5 | 0.361286 |
5ugf | 2.2 | 2,017 | IM5 | E | 306 | ki | = | 7 | nM | -8.154902 | BindingDB | Ki=7nM | P00491,P00491 | Purine nucleoside phosphorylase,Purine nucleoside phosphorylase | Nc1nc2c(C[N@@H+]3C[C@H](CO)[C@@H](O)C3)c[nH]c2c(=O)[nH]1 | 280.308 | -2.7987 | 132.46 | 3 | 20 | 6 | 5 | 0.361286 |
5ugf | 2.2 | 2,017 | IM5 | F | 303 | ki | = | 7 | nM | -8.154902 | BindingDB | Ki=7nM | P00491,P00491 | Purine nucleoside phosphorylase,Purine nucleoside phosphorylase | Nc1nc2c(C[N@@H+]3C[C@H](CO)[C@@H](O)C3)c[nH]c2c(=O)[nH]1 | 280.308 | -2.7987 | 132.46 | 3 | 20 | 6 | 5 | 0.361286 |
5ugg | 1.2 | 2,017 | 89M | A | 801 | ic50 | = | 380 | nM | -6.420216 | BindingDB | IC50=380nM | P00747 | Plasminogen | CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccc3ccccc3n2)cc1)NC(=O)[C@H]1CC[C@H](C[NH3+])CC1 | 573.802 | 5.3661 | 107.96 | 16 | 42 | 3 | 4 | 0.200398 |
5ugh | 2.062 | 2,017 | 8AJ | A | 401 | kd | = | 170 | nM | -6.769551 | MOAD | Kd=170.0nM | P31153,P31153 | S-adenosylmethionine synthase isoform type-2,S-adenosylmethionine synthase isoform type-2 | C[NH+](C)CCc1nnc2cc(-c3ccccc3)c3cc(Cl)ccc3n12 | 351.861 | 2.8899 | 34.63 | 4 | 25 | 1 | 3 | 0.61324 |
5ugh | 2.062 | 2,017 | 8AJ | B | 402 | kd | = | 170 | nM | -6.769551 | MOAD | Kd=170.0nM | P31153,P31153 | S-adenosylmethionine synthase isoform type-2,S-adenosylmethionine synthase isoform type-2 | C[NH+](C)CCc1nnc2cc(-c3ccccc3)c3cc(Cl)ccc3n12 | 351.861 | 2.8899 | 34.63 | 4 | 25 | 1 | 3 | 0.61324 |
5ugh | 2.062 | 2,017 | 8AJ | B | 401 | kd | = | 170 | nM | -6.769551 | MOAD | Kd=170.0nM | P31153,P31153 | S-adenosylmethionine synthase isoform type-2,S-adenosylmethionine synthase isoform type-2 | C[NH+](C)CCc1nnc2cc(-c3ccccc3)c3cc(Cl)ccc3n12 | 351.861 | 2.8899 | 34.63 | 4 | 25 | 1 | 3 | 0.61324 |
5ugh | 2.062 | 2,017 | 8AJ | C | 401 | kd | = | 170 | nM | -6.769551 | MOAD | Kd=170.0nM | P31153,P31153 | S-adenosylmethionine synthase isoform type-2,S-adenosylmethionine synthase isoform type-2 | C[NH+](C)CCc1nnc2cc(-c3ccccc3)c3cc(Cl)ccc3n12 | 351.861 | 2.8899 | 34.63 | 4 | 25 | 1 | 3 | 0.61324 |
5ugu | 1.95 | 2,017 | XTV | A | 302 | ki | = | 370 | nM | -6.431798 | MOAD | Ki=370.0nM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | N#Cc1ccccc1Oc1ccc(Cn2cc(C3CC3)nn2)cc1O | 332.363 | 3.57338 | 83.96 | 5 | 25 | 1 | 6 | 0.771879 |
5uhi | 3.198 | 2,017 | 8A4 | A | 601 | kd | = | 9.2 | nM | -8.036212 | BindingDB | Kd=9.2nM,IC50=73nM | P51449 | Nuclear receptor ROR-gamma | COc1nc2ccc([C@](O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1 | 570.48 | 6.3444 | 77.99 | 7 | 40 | 1 | 7 | 0.242346 |
5uhi | 3.198 | 2,017 | 8A4 | B | 601 | kd | = | 9.2 | nM | -8.036212 | BindingDB | Kd=9.2nM,IC50=73nM | P51449 | Nuclear receptor ROR-gamma | COc1nc2ccc([C@](O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1 | 570.48 | 6.3444 | 77.99 | 7 | 40 | 1 | 7 | 0.242346 |
5uih | 1.647 | 2,017 | 8CV | A | 201 | kd | = | 0.188 | mM | -3.725842 | MOAD | Kd=0.188mM | P0ABQ4 | Dihydrofolate reductase | NC(=[NH2+])NC(=[NH2+])NCCc1ccccc1 | 207.281 | -3.4028 | 101.26 | 3 | 15 | 5 | 0 | 0.263627 |
5uiq | 2.64 | 2,017 | 8BV | A | 501 | ic50 | = | 55,000 | nM | -4.259637 | BindingDB | IC50=55000nM | Q9NWZ3 | Interleukin-1 receptor-associated kinase 4 | CC(C)Oc1ccccc1C(N)=O | 179.219 | 1.5727 | 52.32 | 3 | 13 | 1 | 2 | 0.765294 |
5uiq | 2.64 | 2,017 | 8BV | B | 501 | ic50 | = | 55,000 | nM | -4.259637 | BindingDB | IC50=55000nM | Q9NWZ3 | Interleukin-1 receptor-associated kinase 4 | CC(C)Oc1ccccc1C(N)=O | 179.219 | 1.5727 | 52.32 | 3 | 13 | 1 | 2 | 0.765294 |
5uiq | 2.64 | 2,017 | 8BV | C | 501 | ic50 | = | 55,000 | nM | -4.259637 | BindingDB | IC50=55000nM | Q9NWZ3 | Interleukin-1 receptor-associated kinase 4 | CC(C)Oc1ccccc1C(N)=O | 179.219 | 1.5727 | 52.32 | 3 | 13 | 1 | 2 | 0.765294 |
5uiq | 2.64 | 2,017 | 8BV | D | 501 | ic50 | = | 55,000 | nM | -4.259637 | BindingDB | IC50=55000nM | Q9NWZ3 | Interleukin-1 receptor-associated kinase 4 | CC(C)Oc1ccccc1C(N)=O | 179.219 | 1.5727 | 52.32 | 3 | 13 | 1 | 2 | 0.765294 |
5uir | 2.64 | 2,017 | 8BY | A | 800 | ic50 | = | 72 | nM | -7.142668 | BindingDB | IC50=72nM | Q9NWZ3 | Interleukin-1 receptor-associated kinase 4 | CC(C)Oc1cc2c(-c3ccc(C#N)cc3)cccc2cc1C(N)=O | 330.387 | 4.26458 | 76.11 | 4 | 25 | 1 | 3 | 0.776063 |
5uir | 2.64 | 2,017 | 8BY | B | 801 | ic50 | = | 72 | nM | -7.142668 | BindingDB | IC50=72nM | Q9NWZ3 | Interleukin-1 receptor-associated kinase 4 | CC(C)Oc1cc2c(-c3ccc(C#N)cc3)cccc2cc1C(N)=O | 330.387 | 4.26458 | 76.11 | 4 | 25 | 1 | 3 | 0.776063 |
5uis | 2.5 | 2,017 | 8C1 | A | 800 | ic50 | = | 146 | nM | -6.835647 | MOAD | ic50=146.0nM | Q9NWZ3 | Interleukin-1 receptor-associated kinase 4 | CC(C)Oc1cc2c(O[C@@H]3CCC[NH2+]C3)ccnc2cc1C(N)=O | 330.408 | 1.2255 | 91.05 | 5 | 24 | 2 | 4 | 0.862356 |
5uis | 2.5 | 2,017 | 8C1 | B | 801 | ic50 | = | 146 | nM | -6.835647 | MOAD | ic50=146.0nM | Q9NWZ3 | Interleukin-1 receptor-associated kinase 4 | CC(C)Oc1cc2c(O[C@@H]3CCC[NH2+]C3)ccnc2cc1C(N)=O | 330.408 | 1.2255 | 91.05 | 5 | 24 | 2 | 4 | 0.862356 |
5uis | 2.5 | 2,017 | 8C1 | C | 501 | ic50 | = | 146 | nM | -6.835647 | MOAD | ic50=146.0nM | Q9NWZ3 | Interleukin-1 receptor-associated kinase 4 | CC(C)Oc1cc2c(O[C@@H]3CCC[NH2+]C3)ccnc2cc1C(N)=O | 330.408 | 1.2255 | 91.05 | 5 | 24 | 2 | 4 | 0.862356 |
5uis | 2.5 | 2,017 | 8C1 | D | 501 | ic50 | = | 146 | nM | -6.835647 | MOAD | ic50=146.0nM | Q9NWZ3 | Interleukin-1 receptor-associated kinase 4 | CC(C)Oc1cc2c(O[C@@H]3CCC[NH2+]C3)ccnc2cc1C(N)=O | 330.408 | 1.2255 | 91.05 | 5 | 24 | 2 | 4 | 0.862356 |
5uit | 1.84 | 2,017 | 8CD | A | 501 | ic50 | = | 4.6 | nM | -8.337242 | MOAD | ic50=4.6nM | Q9NWZ3 | Interleukin-1 receptor-associated kinase 4 | CC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O | 343.383 | 1.7783 | 103.54 | 6 | 25 | 2 | 5 | 0.831916 |
5uit | 1.84 | 2,017 | 8CD | B | 501 | ic50 | = | 4.6 | nM | -8.337242 | MOAD | ic50=4.6nM | Q9NWZ3 | Interleukin-1 receptor-associated kinase 4 | CC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O | 343.383 | 1.7783 | 103.54 | 6 | 25 | 2 | 5 | 0.831916 |
5uiu | 2.02 | 2,017 | 8CG | A | 4000 | ic50 | = | 0.2 | nM | -9.69897 | MOAD | ic50=0.2nM | Q9NWZ3 | Interleukin-1 receptor-associated kinase 4 | CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12 | 361.373 | 1.5838 | 103.54 | 6 | 26 | 2 | 5 | 0.813054 |
5uiu | 2.02 | 2,017 | 8CG | B | 4000 | ic50 | = | 0.2 | nM | -9.69897 | MOAD | ic50=0.2nM | Q9NWZ3 | Interleukin-1 receptor-associated kinase 4 | CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12 | 361.373 | 1.5838 | 103.54 | 6 | 26 | 2 | 5 | 0.813054 |
5uk8 | 2.5 | 2,017 | 8DV | A | 1101 | kd | = | 0.4 | uM | -6.39794 | MOAD | Kd=0.4uM | P42336 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | C[C@@H]1COCCN1c1cc(C2(S(=O)(=O)C3CC3)CC2)nc(-c2cccc3[nH]ccc23)n1 | 438.553 | 3.4163 | 88.18 | 5 | 31 | 1 | 6 | 0.656754 |
5ukj | 2.8 | 2,017 | 3K6 | A | 1101 | ic50 | >= | 10,000 | nM | -5 | BindingDB | IC50=>10000nM | P42336 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | C[C@@H]1Cn2ncc(-c3ccc(S(=O)(=O)N(C)C)cc3)c2CN1c1ccnc2[nH]ccc12 | 436.541 | 3.0854 | 87.12 | 4 | 31 | 1 | 6 | 0.531253 |
5ukl | 2.15 | 2,017 | SIX | A | 702 | ic50 | = | 0.63 | uM | -6.200659 | MOAD | ic50=0.63uM | P25098 | Beta-adrenergic receptor kinase 1 | O=C(Cc1cc([C@@H]2CC[NH2+]C[C@H]2COc2ccc3c(c2)OCO3)ccc1F)NCCc1cn[nH]c1 | 481.548 | 1.9248 | 102.08 | 9 | 35 | 3 | 5 | 0.433577 |
5ukm | 3.03 | 2,017 | T0E | A | 701 | ic50 | = | 30 | nM | -7.522879 | BindingDB | IC50=30nM | P21146 | Beta-adrenergic receptor kinase 1 | O=C(NCc1ccn[nH]1)c1cc([C@@H]2CC[NH2+]C[C@H]2COc2ccc3c(c2)OCO3)ccc1F | 453.494 | 1.9534 | 102.08 | 7 | 33 | 3 | 5 | 0.507689 |
5ul5 | 2.2 | 2,017 | 8D7 | A | 603 | ic50 | = | 106 | nM | -6.974694 | MOAD | ic50=106.0nM | Q28175 | Retinoid isomerohydrolase | CCCC(CCC)COc1cccc([C@H](O)CC[NH3+])c1 | 280.432 | 2.9472 | 57.1 | 10 | 20 | 2 | 2 | 0.692063 |
5ul5 | 2.2 | 2,017 | 8D7 | B | 603 | ic50 | = | 106 | nM | -6.974694 | MOAD | ic50=106.0nM | Q28175 | Retinoid isomerohydrolase | CCCC(CCC)COc1cccc([C@H](O)CC[NH3+])c1 | 280.432 | 2.9472 | 57.1 | 10 | 20 | 2 | 2 | 0.692063 |
5ula | 1.5 | 2,017 | 5MJ | A | 201 | ki | = | 77 | nM | -7.113509 | MOAD | Ki=77.0nM | O60885 | Bromodomain-containing protein 4 | COc1ccc(NC(=O)c2ccc(NC3=C(C)C(=O)CC3)c(Cl)c2)cc1 | 370.836 | 4.6497 | 67.43 | 5 | 26 | 2 | 4 | 0.803456 |
5ula | 1.5 | 2,017 | 5MJ | B | 201 | ki | = | 77 | nM | -7.113509 | MOAD | Ki=77.0nM | O60885 | Bromodomain-containing protein 4 | COc1ccc(NC(=O)c2ccc(NC3=C(C)C(=O)CC3)c(Cl)c2)cc1 | 370.836 | 4.6497 | 67.43 | 5 | 26 | 2 | 4 | 0.803456 |
5ulg | 2.1 | 2,017 | 8E4 | A | 603 | ic50 | = | 189 | nM | -6.723538 | MOAD | ic50=189.0nM | Q28175 | Retinoid isomerohydrolase | CCC[C@@H](CCO)COc1cccc([C@H](O)CC[NH3+])c1 | 282.404 | 1.5295 | 77.33 | 10 | 20 | 3 | 3 | 0.608826 |
5ulg | 2.1 | 2,017 | 8E4 | B | 603 | ic50 | = | 189 | nM | -6.723538 | MOAD | ic50=189.0nM | Q28175 | Retinoid isomerohydrolase | CCC[C@@H](CCO)COc1cccc([C@H](O)CC[NH3+])c1 | 282.404 | 1.5295 | 77.33 | 10 | 20 | 3 | 3 | 0.608826 |
5uln | 1.35 | 2,017 | 8JS | A | 303 | ki | = | 14.2 | nM | -7.847712 | MOAD | Ki=14.2nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1 | 325.39 | 2.282 | 84.22 | 3 | 21 | 3 | 3 | 0.75411 |
5ulp | 1.55 | 2,017 | KB1 | A | 301 | kd | = | 24.3 | uM | -4.614394 | MOAD | Kd=24.3uM | A0A024B7W1,A0A024B7W1 | MRNA cap 0-1 NS5-type methyltransferase,MRNA cap 0-1 NS5-type methyltransferase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@H+](CC[C@H]([NH3+])C(=O)[O-])Cc2ccc(F)cc2)[C@@H](O)[C@H]1O | 476.489 | -3.9976 | 191.52 | 9 | 34 | 5 | 10 | 0.204723 |
5ulp | 1.55 | 2,017 | KB1 | B | 301 | kd | = | 24.3 | uM | -4.614394 | MOAD | Kd=24.3uM | A0A024B7W1,A0A024B7W1 | MRNA cap 0-1 NS5-type methyltransferase,MRNA cap 0-1 NS5-type methyltransferase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@H+](CC[C@H]([NH3+])C(=O)[O-])Cc2ccc(F)cc2)[C@@H](O)[C@H]1O | 476.489 | -3.9976 | 191.52 | 9 | 34 | 5 | 10 | 0.204723 |
5ult | 1.53 | 2,017 | 8FM | B | 201 | ki | = | 0.014 | nM | -10.853872 | MOAD | Ki=0.014nM | P03366,P03366 | Protease,Protease | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)cc1 | 588.723 | 3.0477 | 123.63 | 12 | 41 | 2 | 8 | 0.387994 |
5umw | 2.27 | 2,018 | RBF | B | 201 | kd | = | 59,500 | nM | -4.225483 | MOAD | Kd=59500.0nM | A0A125SA26,A0A125SA26 | Glyoxalase/bleomycin resisance protein/dioxygenase,Glyoxalase/bleomycin resisance protein/dioxygenase | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C | 376.369 | -1.72356 | 161.56 | 5 | 27 | 5 | 9 | 0.328412 |
5umw | 2.27 | 2,018 | RBF | F | 201 | kd | = | 59,500 | nM | -4.225483 | MOAD | Kd=59500.0nM | A0A125SA26,A0A125SA26,A0A125SA26,A0A125SA26 | Glyoxalase/bleomycin resisance protein/dioxygenase,Glyoxalase/bleomycin resisance protein/dioxygenase,Glyoxalase/bleomycin resisance protein/dioxygenase,Glyoxalase/bleomycin resisance protein/dioxygenase | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C | 376.369 | -1.72356 | 161.56 | 5 | 27 | 5 | 9 | 0.328412 |
5umx | 1.59 | 2,018 | RBF | B | 202 | kd | = | 1,100 | nM | -5.958607 | MOAD | Kd=1100.0nM | A0A125SA29,A0A125SA29 | Glyoxalase/bleomycin resisance protein/dioxygenase,Glyoxalase/bleomycin resisance protein/dioxygenase | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C | 376.369 | -1.72356 | 161.56 | 5 | 27 | 5 | 9 | 0.328412 |
5umx | 1.59 | 2,018 | RBF | B | 201 | kd | = | 1,100 | nM | -5.958607 | MOAD | Kd=1100.0nM | A0A125SA29,A0A125SA29 | Glyoxalase/bleomycin resisance protein/dioxygenase,Glyoxalase/bleomycin resisance protein/dioxygenase | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C | 376.369 | -1.72356 | 161.56 | 5 | 27 | 5 | 9 | 0.328412 |
5umy | 1.78 | 2,018 | TNN | A | 201 | kd | = | 108 | nM | -6.966576 | MOAD | Kd=108.0nM | A0A125SA29,A0A125SA29 | Glyoxalase/bleomycin resisance protein/dioxygenase,Glyoxalase/bleomycin resisance protein/dioxygenase | COc1ccc2c(c1O)C(=O)c1c3c(cc(O)c1C2=O)[C@@]12O[C@@]1([C@@H](C)O)[C@H](C#CC=CC#C[C@H]2O)N3 | 485.448 | 0.9585 | 148.85 | 2 | 36 | 5 | 9 | 0.203263 |
5umy | 1.78 | 2,018 | TNN | A | 202 | kd | = | 108 | nM | -6.966576 | MOAD | Kd=108.0nM | A0A125SA29,A0A125SA29 | Glyoxalase/bleomycin resisance protein/dioxygenase,Glyoxalase/bleomycin resisance protein/dioxygenase | COc1ccc2c(c1O)C(=O)c1c3c(cc(O)c1C2=O)[C@@]12O[C@@]1([C@@H](C)O)[C@H](C#CC=CC#C[C@H]2O)N3 | 485.448 | 0.9585 | 148.85 | 2 | 36 | 5 | 9 | 0.203263 |
5un9 | 2.5 | 2,017 | NHT | A | 801 | ki | = | 21 | nM | -7.677781 | MOAD | Ki=21.0nM | O60502,O60502 | Protein O-GlcNAcase,Protein O-GlcNAcase | CCNC1=[NH+][C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1 | 249.312 | -3.4131 | 95.92 | 2 | 16 | 5 | 6 | 0.349846 |
5un9 | 2.5 | 2,017 | NHT | B | 801 | ki | = | 21 | nM | -7.677781 | MOAD | Ki=21.0nM | O60502,O60502 | Protein O-GlcNAcase,Protein O-GlcNAcase | CCNC1=[NH+][C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1 | 249.312 | -3.4131 | 95.92 | 2 | 16 | 5 | 6 | 0.349846 |
5unj | 1.959 | 2,017 | RJW | A | 601 | kd | = | 0.24 | uM | -6.619789 | MOAD | Kd=0.24uM | 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 |
5unr | 1.95 | 2,017 | 8EV | A | 803 | ki | = | 0.035 | uM | -7.455932 | MOAD | Ki=0.035uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | C[NH2+]Cc1cc(C#N)cc(OCc2ccc3ccc(N)nc3c2)c1 | 319.388 | 1.96088 | 88.54 | 5 | 24 | 2 | 4 | 0.752202 |
5unr | 1.95 | 2,017 | 8EV | B | 803 | ki | = | 0.035 | uM | -7.455932 | MOAD | Ki=0.035uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | C[NH2+]Cc1cc(C#N)cc(OCc2ccc3ccc(N)nc3c2)c1 | 319.388 | 1.96088 | 88.54 | 5 | 24 | 2 | 4 | 0.752202 |
5uns | 1.9 | 2,017 | 8J4 | A | 803 | ki | = | 0.054 | uM | -7.267606 | MOAD | Ki=0.054uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | CCc1cc(C[NH2+]C)cc(OCc2ccc3ccc(N)nc3c2)c1 | 322.432 | 2.6516 | 64.75 | 6 | 24 | 2 | 3 | 0.733124 |
5uns | 1.9 | 2,017 | 8J4 | B | 803 | ki | = | 0.054 | uM | -7.267606 | MOAD | Ki=0.054uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | CCc1cc(C[NH2+]C)cc(OCc2ccc3ccc(N)nc3c2)c1 | 322.432 | 2.6516 | 64.75 | 6 | 24 | 2 | 3 | 0.733124 |
5unt | 2.05 | 2,017 | 8J1 | A | 803 | ki | = | 0.039 | uM | -7.408935 | MOAD | Ki=0.039uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | C[NH2+]Cc1cccc(OCc2ccc3c(C)cc(N)nc3c2)c1 | 308.405 | 2.39762 | 64.75 | 5 | 23 | 2 | 3 | 0.760483 |
5unt | 2.05 | 2,017 | 8J1 | B | 803 | ki | = | 0.039 | uM | -7.408935 | MOAD | Ki=0.039uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | C[NH2+]Cc1cccc(OCc2ccc3c(C)cc(N)nc3c2)c1 | 308.405 | 2.39762 | 64.75 | 5 | 23 | 2 | 3 | 0.760483 |
5unu | 2.05 | 2,017 | 8EY | A | 804 | ki | = | 0.033 | uM | -7.481486 | MOAD | Ki=0.033uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | C[NH2+]Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1 | 333.415 | 2.2693 | 88.54 | 5 | 25 | 2 | 4 | 0.749477 |
5unu | 2.05 | 2,017 | 8EY | B | 803 | ki | = | 0.033 | uM | -7.481486 | MOAD | Ki=0.033uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | C[NH2+]Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1 | 333.415 | 2.2693 | 88.54 | 5 | 25 | 2 | 4 | 0.749477 |
5unv | 2.0 | 2,017 | 8J7 | A | 803 | ki | = | 0.033 | uM | -7.481486 | MOAD | Ki=0.033uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | C[NH2+]Cc1cccc(CCc2ccc3c(C)cc(N)nc3c2)c1 | 306.433 | 2.60382 | 55.52 | 5 | 23 | 2 | 2 | 0.761085 |
5unv | 2.0 | 2,017 | 8J7 | B | 803 | ki | = | 0.033 | uM | -7.481486 | MOAD | Ki=0.033uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | C[NH2+]Cc1cccc(CCc2ccc3c(C)cc(N)nc3c2)c1 | 306.433 | 2.60382 | 55.52 | 5 | 23 | 2 | 2 | 0.761085 |
5unw | 2.044 | 2,017 | 8F7 | A | 803 | ki | = | 0.036 | uM | -7.443697 | MOAD | Ki=0.036uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | C[NH2+]Cc1cc(C#N)cc(CCc2ccc3c(C)cc(N)nc3c2)c1 | 331.443 | 2.4755 | 79.31 | 5 | 25 | 2 | 3 | 0.753612 |
5unw | 2.044 | 2,017 | 8F7 | B | 803 | ki | = | 0.036 | uM | -7.443697 | MOAD | Ki=0.036uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | C[NH2+]Cc1cc(C#N)cc(CCc2ccc3c(C)cc(N)nc3c2)c1 | 331.443 | 2.4755 | 79.31 | 5 | 25 | 2 | 3 | 0.753612 |
5unx | 2.03 | 2,017 | 8F1 | A | 803 | ki | = | 0.042 | uM | -7.376751 | MOAD | Ki=0.042uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | C[NH2+]CCc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1 | 347.442 | 2.3118 | 88.54 | 6 | 26 | 2 | 4 | 0.716048 |
5unx | 2.03 | 2,017 | 8F1 | B | 803 | ki | = | 0.042 | uM | -7.376751 | MOAD | Ki=0.042uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | C[NH2+]CCc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1 | 347.442 | 2.3118 | 88.54 | 6 | 26 | 2 | 4 | 0.716048 |
5uny | 1.82 | 2,017 | 8FD | A | 804 | kd | = | 0.05 | uM | -7.30103 | MOAD | Kd=0.05uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | C[NH2+][C@@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1 | 361.469 | 2.7003 | 88.54 | 6 | 27 | 2 | 4 | 0.706414 |
5uny | 1.82 | 2,017 | M4R | A | 803 | ki | = | 0.05 | uM | -7.30103 | MOAD | Ki=0.05uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | C[NH2+][C@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1 | 361.469 | 2.7003 | 88.54 | 6 | 27 | 2 | 4 | 0.706414 |
5uny | 1.82 | 2,017 | M4R | B | 803 | ki | = | 0.05 | uM | -7.30103 | MOAD | Ki=0.05uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | C[NH2+][C@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1 | 361.469 | 2.7003 | 88.54 | 6 | 27 | 2 | 4 | 0.706414 |
5uny | 1.82 | 2,017 | 8FD | B | 804 | kd | = | 0.05 | uM | -7.30103 | MOAD | Kd=0.05uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | C[NH2+][C@@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1 | 361.469 | 2.7003 | 88.54 | 6 | 27 | 2 | 4 | 0.706414 |
5unz | 1.95 | 2,017 | M4R | A | 803 | ki | = | 0.061 | uM | -7.21467 | MOAD | Ki=0.061uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | C[NH2+][C@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1 | 361.469 | 2.7003 | 88.54 | 6 | 27 | 2 | 4 | 0.706414 |
5unz | 1.95 | 2,017 | M4R | B | 803 | ki | = | 0.061 | uM | -7.21467 | MOAD | Ki=0.061uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | C[NH2+][C@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1 | 361.469 | 2.7003 | 88.54 | 6 | 27 | 2 | 4 | 0.706414 |
5uo0 | 1.97 | 2,017 | 8FD | A | 803 | ki | = | 0.05 | uM | -7.30103 | MOAD | Ki=0.05uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | C[NH2+][C@@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1 | 361.469 | 2.7003 | 88.54 | 6 | 27 | 2 | 4 | 0.706414 |
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