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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2h6t | 1.9 | 2,007 | IVA-STA | B | 1-6 | ki | = | 60 | nM | -7.221849 | MOAD | Ki=60.0nM | P0CY29 | Candidapepsin-3 | CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)[O-])C(C)C)C(C)C | 684.896 | 0.1325 | 226.09 | 22 | 48 | 7 | 9 | 0.082168 |
2h8h | 2.2 | 2,006 | H8H | A | 534 | ic50 | = | 2.7 | nM | -8.568636 | MOAD | ic50=2.7nM | P12931 | Proto-oncogene tyrosine-protein kinase Src | C[NH+]1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1 | 543.044 | 2.5224 | 91.64 | 8 | 38 | 2 | 9 | 0.445312 |
2h8z | 1.42 | 2,006 | 8CM | A | 801 | kd | = | 2.5 | uM | -5.60206 | MOAD | Kd=2.5uM | Q88NF7 | Xenobiotic reductase A | O=c1ccc2cccc(O)c2o1 | 162.144 | 1.4986 | 50.44 | 0 | 12 | 1 | 3 | 0.596945 |
2h8z | 1.42 | 2,006 | 8CM | A | 802 | kd | = | 2.5 | uM | -5.60206 | MOAD | Kd=2.5uM | Q88NF7 | Xenobiotic reductase A | O=c1ccc2cccc(O)c2o1 | 162.144 | 1.4986 | 50.44 | 0 | 12 | 1 | 3 | 0.596945 |
2h90 | 1.42 | 2,006 | COU | A | 801 | kd | = | 5 | uM | -5.30103 | MOAD | Kd=5.0uM | Q88NF7 | Xenobiotic reductase A | O=c1ccc2ccccc2o1 | 146.145 | 1.793 | 30.21 | 0 | 11 | 0 | 2 | 0.530222 |
2h90 | 1.42 | 2,006 | COU | A | 802 | kd | = | 5 | uM | -5.30103 | MOAD | Kd=5.0uM | Q88NF7 | Xenobiotic reductase A | O=c1ccc2ccccc2o1 | 146.145 | 1.793 | 30.21 | 0 | 11 | 0 | 2 | 0.530222 |
2h96 | 3.0 | 2,006 | 893 | B | 902 | ic50 | = | 230 | nM | -6.638272 | BindingDB | IC50=230nM | Q9UQF2,P45983 | C-jun-amino-terminal kinase-interacting protein 1,Mitogen-activated protein kinase 8 | CCOc1nc(C(=O)NCc2cc(OC)ccc2OC)ccc1C#N | 341.367 | 2.29918 | 93.47 | 7 | 25 | 1 | 6 | 0.830392 |
2h96 | 3.0 | 2,006 | 893 | A | 901 | ic50 | = | 230 | nM | -6.638272 | BindingDB | IC50=230nM | P45983,Q9UQF2 | Mitogen-activated protein kinase 8,C-jun-amino-terminal kinase-interacting protein 1 | CCOc1nc(C(=O)NCc2cc(OC)ccc2OC)ccc1C#N | 341.367 | 2.29918 | 93.47 | 7 | 25 | 1 | 6 | 0.830392 |
2h9v | 3.1 | 2,006 | Y27 | A | 500 | ic50 | = | 500 | nM | -6.30103 | BindingDB | IC50=500nM | Q28021 | Rho-associated protein kinase 2 | C[C@@H]([NH3+])[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1 | 248.35 | 1.4569 | 69.63 | 3 | 18 | 2 | 2 | 0.849822 |
2ha0 | 2.2 | 2,006 | CHH | A | 710 | kd | = | 0.037 | mM | -4.431798 | MOAD | Kd=0.037mM | P21836 | Acetylcholinesterase | CC(=O)CCC[N+](C)(C)C | 144.238 | 1.0618 | 17.07 | 4 | 10 | 0 | 1 | 0.539188 |
2ha0 | 2.2 | 2,006 | CHH | B | 1610 | kd | = | 0.037 | mM | -4.431798 | MOAD | Kd=0.037mM | P21836 | Acetylcholinesterase | CC(=O)CCC[N+](C)(C)C | 144.238 | 1.0618 | 17.07 | 4 | 10 | 0 | 1 | 0.539188 |
2ha2 | 2.05 | 2,006 | SCK | B | 951 | kd | = | 0.022 | mM | -4.657577 | MOAD | Kd=0.022mM | P21836 | Acetylcholinesterase | C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C | 290.404 | 0.2654 | 52.6 | 9 | 20 | 0 | 4 | 0.451587 |
2ha2 | 2.05 | 2,006 | SCK | A | 901 | kd | = | 0.022 | mM | -4.657577 | MOAD | Kd=0.022mM | P21836 | Acetylcholinesterase | C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C | 290.404 | 0.2654 | 52.6 | 9 | 20 | 0 | 4 | 0.451587 |
2ha3 | 2.25 | 2,006 | CHT | A | 951 | kd | = | 0.93 | mM | -3.031517 | MOAD | Kd=0.93mM | P21836 | Acetylcholinesterase | C[N+](C)(C)CCO | 104.173 | -0.3151 | 20.23 | 2 | 7 | 1 | 1 | 0.476184 |
2ha3 | 2.25 | 2,006 | CHT | A | 952 | kd | = | 0.93 | mM | -3.031517 | MOAD | Kd=0.93mM | P21836 | Acetylcholinesterase | C[N+](C)(C)CCO | 104.173 | -0.3151 | 20.23 | 2 | 7 | 1 | 1 | 0.476184 |
2ha3 | 2.25 | 2,006 | CHT | B | 962 | kd | = | 0.93 | mM | -3.031517 | MOAD | Kd=0.93mM | P21836 | Acetylcholinesterase | C[N+](C)(C)CCO | 104.173 | -0.3151 | 20.23 | 2 | 7 | 1 | 1 | 0.476184 |
2ha3 | 2.25 | 2,006 | CHT | B | 961 | kd | = | 0.93 | mM | -3.031517 | MOAD | Kd=0.93mM | P21836 | Acetylcholinesterase | C[N+](C)(C)CCO | 104.173 | -0.3151 | 20.23 | 2 | 7 | 1 | 1 | 0.476184 |
2ha6 | 2.25 | 2,006 | SCK | B | 951 | ki | = | 21,000 | nM | -4.677781 | BindingDB | Ki=21000nM | P21836 | Acetylcholinesterase | C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C | 290.404 | 0.2654 | 52.6 | 9 | 20 | 0 | 4 | 0.451587 |
2ha6 | 2.25 | 2,006 | SCK | A | 901 | ki | = | 21,000 | nM | -4.677781 | BindingDB | Ki=21000nM | P21836 | Acetylcholinesterase | C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C | 290.404 | 0.2654 | 52.6 | 9 | 20 | 0 | 4 | 0.451587 |
2ha6 | 2.25 | 2,006 | SCK | B | 952 | ki | = | 21,000 | nM | -4.677781 | BindingDB | Ki=21000nM | P21836 | Acetylcholinesterase | C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C | 290.404 | 0.2654 | 52.6 | 9 | 20 | 0 | 4 | 0.451587 |
2ha6 | 2.25 | 2,006 | SCK | A | 902 | ki | = | 21,000 | nM | -4.677781 | BindingDB | Ki=21000nM | P21836 | Acetylcholinesterase | C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C | 290.404 | 0.2654 | 52.6 | 9 | 20 | 0 | 4 | 0.451587 |
2hai | 1.58 | 2,006 | PFI | A | 601 | ic50 | = | 0.53 | uM | -6.275724 | MOAD | ic50=0.53uM | Q99AU2 | HEPATITIS C VIRUS NS5B RNA POLYMERASE | CC(C)Oc1ccc(CC[C@@]2(C3CCCC3)CC([O-])=CC(=O)O2)cc1F | 361.433 | 3.6656 | 58.59 | 6 | 26 | 0 | 4 | 0.725662 |
2haw | 1.75 | 2,006 | 2PN | A | 2001 | kd | = | 12 | uM | -4.920819 | MOAD | Kd=12.0uM | P37487,P37487 | Manganese-dependent inorganic pyrophosphatase,Manganese-dependent inorganic pyrophosphatase | O=P([O-])([O-])NP(=O)([O-])[O-] | 172.957 | -3.7666 | 138.41 | 2 | 9 | 1 | 6 | 0.422403 |
2haw | 1.75 | 2,006 | 2PN | B | 2002 | kd | = | 12 | uM | -4.920819 | MOAD | Kd=12.0uM | P37487,P37487 | Manganese-dependent inorganic pyrophosphatase,Manganese-dependent inorganic pyrophosphatase | O=P([O-])([O-])NP(=O)([O-])[O-] | 172.957 | -3.7666 | 138.41 | 2 | 9 | 1 | 6 | 0.422403 |
2hb1 | 2.0 | 2,006 | 512 | A | 800 | ki | = | 160 | uM | -3.79588 | MOAD | Ki=160.0uM | P18031 | Tyrosine-protein phosphatase non-receptor type 1 | O=C([O-])COc1c(Br)csc1C(=O)[O-] | 279.067 | -0.9972 | 89.49 | 4 | 14 | 0 | 6 | 0.70505 |
2hb3 | 1.35 | 2,006 | GRL | B | 201 | ki | = | 0.0045 | nM | -11.346787 | MOAD | Ki=0.0045nM | Q7SSI0,Q7SSI0 | Protease,Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C[C@@H]2CCO[C@@H]2C1)S(=O)(=O)c1ccc(CO)cc1 | 560.713 | 3.0915 | 125.4 | 12 | 39 | 3 | 7 | 0.364317 |
2hb9 | 1.75 | 2,007 | L13 | A | 500 | ic50 | = | 15 | uM | -4.823909 | MOAD | ic50=15.0uM | P52700 | Metallo-beta-lactamase L1 | Cc1ccccc1-c1n[nH]c(=S)n1N | 206.274 | 1.62991 | 59.63 | 1 | 14 | 2 | 4 | 0.550436 |
2hb9 | 1.75 | 2,007 | L13 | A | 501 | ic50 | = | 15 | uM | -4.823909 | MOAD | ic50=15.0uM | P52700 | Metallo-beta-lactamase L1 | Cc1ccccc1-c1n[nH]c(=S)n1N | 206.274 | 1.62991 | 59.63 | 1 | 14 | 2 | 4 | 0.550436 |
2hbt | 1.6 | 2,006 | UN9 | A | 1 | kd | = | 80 | nM | -7.09691 | BindingDB | IC50=300nM,EC50=79000nM,Kd=80nM | Q9GZT9 | Egl nine homolog 1 | O=C([O-])CNC(=O)c1nc(Cl)c2ccccc2c1O | 279.659 | 0.0735 | 102.35 | 3 | 19 | 2 | 5 | 0.774373 |
2hbu | 1.85 | 2,006 | UN9 | A | 1 | kd | = | 80 | nM | -7.09691 | BindingDB | IC50=300nM,EC50=79000nM,Kd=80nM | Q9GZT9 | Egl nine homolog 1 | O=C([O-])CNC(=O)c1nc(Cl)c2ccccc2c1O | 279.659 | 0.0735 | 102.35 | 3 | 19 | 2 | 5 | 0.774373 |
2hc4 | 2.2 | 2,007 | VDX | A | 525 | kd | = | 1,200 | nM | -5.920819 | BindingDB | Kd=1200nM,EC50=5.5nM | Q9PTN2 | Vitamin D receptor | C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O | 416.646 | 5.7047 | 60.69 | 6 | 30 | 3 | 3 | 0.519992 |
2hd1 | 2.23 | 2,006 | IBM | A | 1 | ic50 | ~ | 500 | uM | -3.30103 | MOAD | ic50~500.0uM | O76083 | Phosphodiesterase 9A | CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21 | 222.248 | 0.0793 | 72.68 | 2 | 16 | 1 | 5 | 0.781641 |
2hd1 | 2.23 | 2,006 | IBM | B | 1 | ic50 | ~ | 500 | uM | -3.30103 | MOAD | ic50~500.0uM | O76083 | Phosphodiesterase 9A | CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21 | 222.248 | 0.0793 | 72.68 | 2 | 16 | 1 | 5 | 0.781641 |
2hd6 | 1.8 | 2,006 | BOS | A | 266 | ki | = | 16 | nM | -7.79588 | MOAD | Ki=16.0nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(NC(=O)c2ccccc2[S-])cc1 | 307.376 | 1.4921 | 89.26 | 3 | 20 | 2 | 4 | 0.840826 |
2hdk | 2.4 | 2,006 | COI | B | 900 | kd | = | 6.1 | mM | -2.21467 | MOAD | Kd=6.1mM | O15382,O15382 | Branched-chain-amino-acid aminotransferase, mitochondrial,Branched-chain-amino-acid aminotransferase, mitochondrial | CC(C)CC(=O)C(=O)[O-] | 129.135 | -0.6485 | 57.2 | 3 | 9 | 0 | 3 | 0.475689 |
2hdq | 2.1 | 2,006 | C21 | B | 505 | ki | = | 40 | mM | -1.39794 | MOAD | Ki=40.0mM | P00811 | Beta-lactamase | O=C([O-])c1cccs1 | 127.144 | 0.1116 | 40.13 | 1 | 8 | 0 | 3 | 0.536886 |
2hdq | 2.1 | 2,006 | C21 | B | 512 | ki | = | 40 | mM | -1.39794 | MOAD | Ki=40.0mM | P00811 | Beta-lactamase | O=C([O-])c1cccs1 | 127.144 | 0.1116 | 40.13 | 1 | 8 | 0 | 3 | 0.536886 |
2hdq | 2.1 | 2,006 | C21 | B | 504 | ki | = | 40 | mM | -1.39794 | MOAD | Ki=40.0mM | P00811,P00811 | Beta-lactamase,Beta-lactamase | O=C([O-])c1cccs1 | 127.144 | 0.1116 | 40.13 | 1 | 8 | 0 | 3 | 0.536886 |
2hdq | 2.1 | 2,006 | C21 | B | 507 | ki | = | 40 | mM | -1.39794 | MOAD | Ki=40.0mM | P00811 | Beta-lactamase | O=C([O-])c1cccs1 | 127.144 | 0.1116 | 40.13 | 1 | 8 | 0 | 3 | 0.536886 |
2hdq | 2.1 | 2,006 | C21 | B | 510 | ki | = | 40 | mM | -1.39794 | MOAD | Ki=40.0mM | P00811 | Beta-lactamase | O=C([O-])c1cccs1 | 127.144 | 0.1116 | 40.13 | 1 | 8 | 0 | 3 | 0.536886 |
2hdq | 2.1 | 2,006 | C21 | A | 502 | ki | = | 40 | mM | -1.39794 | MOAD | Ki=40.0mM | P00811,P00811 | Beta-lactamase,Beta-lactamase | O=C([O-])c1cccs1 | 127.144 | 0.1116 | 40.13 | 1 | 8 | 0 | 3 | 0.536886 |
2hdq | 2.1 | 2,006 | C21 | A | 509 | ki | = | 40 | mM | -1.39794 | MOAD | Ki=40.0mM | P00811 | Beta-lactamase | O=C([O-])c1cccs1 | 127.144 | 0.1116 | 40.13 | 1 | 8 | 0 | 3 | 0.536886 |
2hdq | 2.1 | 2,006 | C21 | A | 503 | ki | = | 40 | mM | -1.39794 | MOAD | Ki=40.0mM | P00811 | Beta-lactamase | O=C([O-])c1cccs1 | 127.144 | 0.1116 | 40.13 | 1 | 8 | 0 | 3 | 0.536886 |
2hdq | 2.1 | 2,006 | C21 | A | 501 | ki | = | 40 | mM | -1.39794 | MOAD | Ki=40.0mM | P00811 | Beta-lactamase | O=C([O-])c1cccs1 | 127.144 | 0.1116 | 40.13 | 1 | 8 | 0 | 3 | 0.536886 |
2hdq | 2.1 | 2,006 | C21 | A | 506 | ki | = | 40 | mM | -1.39794 | MOAD | Ki=40.0mM | P00811 | Beta-lactamase | O=C([O-])c1cccs1 | 127.144 | 0.1116 | 40.13 | 1 | 8 | 0 | 3 | 0.536886 |
2hdr | 2.2 | 2,006 | 4A3 | B | 514 | ki | = | 19 | mM | -1.721246 | MOAD | Ki=19.0mM | P00811 | Beta-lactamase | Nc1ccc(C(=O)[O-])cc1O | 152.129 | -0.6621 | 86.38 | 1 | 11 | 2 | 4 | 0.412737 |
2hdr | 2.2 | 2,006 | 4A3 | B | 515 | ki | = | 19 | mM | -1.721246 | MOAD | Ki=19.0mM | P00811 | Beta-lactamase | Nc1ccc(C(=O)[O-])cc1O | 152.129 | -0.6621 | 86.38 | 1 | 11 | 2 | 4 | 0.412737 |
2hdr | 2.2 | 2,006 | 4A3 | B | 507 | ki | = | 19 | mM | -1.721246 | MOAD | Ki=19.0mM | P00811,P00811 | Beta-lactamase,Beta-lactamase | Nc1ccc(C(=O)[O-])cc1O | 152.129 | -0.6621 | 86.38 | 1 | 11 | 2 | 4 | 0.412737 |
2hdr | 2.2 | 2,006 | 4A3 | B | 512 | ki | = | 19 | mM | -1.721246 | MOAD | Ki=19.0mM | P00811 | Beta-lactamase | Nc1ccc(C(=O)[O-])cc1O | 152.129 | -0.6621 | 86.38 | 1 | 11 | 2 | 4 | 0.412737 |
2hdr | 2.2 | 2,006 | 4A3 | B | 504 | ki | = | 19 | mM | -1.721246 | MOAD | Ki=19.0mM | P00811 | Beta-lactamase | Nc1ccc(C(=O)[O-])cc1O | 152.129 | -0.6621 | 86.38 | 1 | 11 | 2 | 4 | 0.412737 |
2hdr | 2.2 | 2,006 | 4A3 | A | 509 | ki | = | 19 | mM | -1.721246 | MOAD | Ki=19.0mM | P00811 | Beta-lactamase | Nc1ccc(C(=O)[O-])cc1O | 152.129 | -0.6621 | 86.38 | 1 | 11 | 2 | 4 | 0.412737 |
2hdr | 2.2 | 2,006 | 4A3 | B | 502 | ki | = | 19 | mM | -1.721246 | MOAD | Ki=19.0mM | P00811 | Beta-lactamase | Nc1ccc(C(=O)[O-])cc1O | 152.129 | -0.6621 | 86.38 | 1 | 11 | 2 | 4 | 0.412737 |
2hdr | 2.2 | 2,006 | 4A3 | A | 511 | ki | = | 19 | mM | -1.721246 | MOAD | Ki=19.0mM | P00811 | Beta-lactamase | Nc1ccc(C(=O)[O-])cc1O | 152.129 | -0.6621 | 86.38 | 1 | 11 | 2 | 4 | 0.412737 |
2hdr | 2.2 | 2,006 | 4A3 | A | 513 | ki | = | 19 | mM | -1.721246 | MOAD | Ki=19.0mM | P00811 | Beta-lactamase | Nc1ccc(C(=O)[O-])cc1O | 152.129 | -0.6621 | 86.38 | 1 | 11 | 2 | 4 | 0.412737 |
2hdr | 2.2 | 2,006 | 4A3 | A | 501 | ki | = | 19 | mM | -1.721246 | MOAD | Ki=19.0mM | P00811 | Beta-lactamase | Nc1ccc(C(=O)[O-])cc1O | 152.129 | -0.6621 | 86.38 | 1 | 11 | 2 | 4 | 0.412737 |
2hdr | 2.2 | 2,006 | 4A3 | A | 506 | ki | = | 19 | mM | -1.721246 | MOAD | Ki=19.0mM | P00811,P00811 | Beta-lactamase,Beta-lactamase | Nc1ccc(C(=O)[O-])cc1O | 152.129 | -0.6621 | 86.38 | 1 | 11 | 2 | 4 | 0.412737 |
2hdr | 2.2 | 2,006 | 4A3 | B | 505 | ki | = | 19 | mM | -1.721246 | MOAD | Ki=19.0mM | P00811 | Beta-lactamase | Nc1ccc(C(=O)[O-])cc1O | 152.129 | -0.6621 | 86.38 | 1 | 11 | 2 | 4 | 0.412737 |
2hdr | 2.2 | 2,006 | 4A3 | A | 508 | ki | = | 19 | mM | -1.721246 | MOAD | Ki=19.0mM | P00811 | Beta-lactamase | Nc1ccc(C(=O)[O-])cc1O | 152.129 | -0.6621 | 86.38 | 1 | 11 | 2 | 4 | 0.412737 |
2hdr | 2.2 | 2,006 | 4A3 | A | 503 | ki | = | 19 | mM | -1.721246 | MOAD | Ki=19.0mM | P00811 | Beta-lactamase | Nc1ccc(C(=O)[O-])cc1O | 152.129 | -0.6621 | 86.38 | 1 | 11 | 2 | 4 | 0.412737 |
2hdr | 2.2 | 2,006 | 4A3 | A | 510 | ki | = | 19 | mM | -1.721246 | MOAD | Ki=19.0mM | P00811 | Beta-lactamase | Nc1ccc(C(=O)[O-])cc1O | 152.129 | -0.6621 | 86.38 | 1 | 11 | 2 | 4 | 0.412737 |
2hdu | 1.49 | 2,006 | F12 | B | 1008 | ki | = | 5 | mM | -2.30103 | MOAD | Ki=5.0mM | P00811 | Beta-lactamase | CC(=O)Nc1sccc1C(=O)[O-] | 184.196 | 0.07 | 69.23 | 2 | 12 | 1 | 4 | 0.706685 |
2hdu | 1.49 | 2,006 | F12 | B | 1006 | ki | = | 5 | mM | -2.30103 | MOAD | Ki=5.0mM | P00811 | Beta-lactamase | CC(=O)Nc1sccc1C(=O)[O-] | 184.196 | 0.07 | 69.23 | 2 | 12 | 1 | 4 | 0.706685 |
2hdu | 1.49 | 2,006 | F12 | B | 1002 | ki | = | 5 | mM | -2.30103 | MOAD | Ki=5.0mM | P00811,P00811 | Beta-lactamase,Beta-lactamase | CC(=O)Nc1sccc1C(=O)[O-] | 184.196 | 0.07 | 69.23 | 2 | 12 | 1 | 4 | 0.706685 |
2hdu | 1.49 | 2,006 | F12 | B | 1001 | ki | = | 5 | mM | -2.30103 | MOAD | Ki=5.0mM | P00811 | Beta-lactamase | CC(=O)Nc1sccc1C(=O)[O-] | 184.196 | 0.07 | 69.23 | 2 | 12 | 1 | 4 | 0.706685 |
2hdu | 1.49 | 2,006 | F12 | A | 1004 | ki | = | 5 | mM | -2.30103 | MOAD | Ki=5.0mM | P00811 | Beta-lactamase | CC(=O)Nc1sccc1C(=O)[O-] | 184.196 | 0.07 | 69.23 | 2 | 12 | 1 | 4 | 0.706685 |
2hdu | 1.49 | 2,006 | F12 | A | 1009 | ki | = | 5 | mM | -2.30103 | MOAD | Ki=5.0mM | P00811 | Beta-lactamase | CC(=O)Nc1sccc1C(=O)[O-] | 184.196 | 0.07 | 69.23 | 2 | 12 | 1 | 4 | 0.706685 |
2hdu | 1.49 | 2,006 | F12 | B | 1005 | ki | = | 5 | mM | -2.30103 | MOAD | Ki=5.0mM | P00811 | Beta-lactamase | CC(=O)Nc1sccc1C(=O)[O-] | 184.196 | 0.07 | 69.23 | 2 | 12 | 1 | 4 | 0.706685 |
2hdu | 1.49 | 2,006 | F12 | B | 1003 | ki | = | 5 | mM | -2.30103 | MOAD | Ki=5.0mM | P00811 | Beta-lactamase | CC(=O)Nc1sccc1C(=O)[O-] | 184.196 | 0.07 | 69.23 | 2 | 12 | 1 | 4 | 0.706685 |
2hf8 | 2.1 | 2,006 | GSP | A | 300 | kd | = | 3.4 | uM | -5.468521 | MOAD | Kd=3.4uM | Q57884,Q57884 | Probable hydrogenase nickel incorporation protein hypB,Probable hydrogenase nickel incorporation protein hypB | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(O)(O)=S)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 537.233 | -3.4833 | 287.69 | 8 | 32 | 6 | 16 | 0.178138 |
2hf8 | 2.1 | 2,006 | GSP | B | 300 | kd | = | 3.4 | uM | -5.468521 | MOAD | Kd=3.4uM | Q57884,Q57884 | Probable hydrogenase nickel incorporation protein hypB,Probable hydrogenase nickel incorporation protein hypB | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(O)(O)=S)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 537.233 | -3.4833 | 287.69 | 8 | 32 | 6 | 16 | 0.178138 |
2hf9 | 1.9 | 2,006 | GSP | A | 300 | kd | = | 3.4 | uM | -5.468521 | MOAD | Kd=3.4uM | Q57884,Q57884 | Probable hydrogenase nickel incorporation protein hypB,Probable hydrogenase nickel incorporation protein hypB | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(O)(O)=S)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 537.233 | -3.4833 | 287.69 | 8 | 32 | 6 | 16 | 0.178138 |
2hf9 | 1.9 | 2,006 | GSP | B | 300 | kd | = | 3.4 | uM | -5.468521 | MOAD | Kd=3.4uM | Q57884,Q57884 | Probable hydrogenase nickel incorporation protein hypB,Probable hydrogenase nickel incorporation protein hypB | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(O)(O)=S)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 537.233 | -3.4833 | 287.69 | 8 | 32 | 6 | 16 | 0.178138 |
2hfp | 2.0 | 2,006 | NSI | A | 479 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | P37231 | Peroxisome proliferator-activated receptor gamma | COc1ccc(-c2c(C(=O)NS(=O)(=O)c3ccccc3)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)cc1 | 564.585 | 6.5027 | 77.4 | 7 | 40 | 1 | 5 | 0.244806 |
2hfp | 2.0 | 2,006 | NSI | A | 478 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | P37231 | Peroxisome proliferator-activated receptor gamma | COc1ccc(-c2c(C(=O)NS(=O)(=O)c3ccccc3)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)cc1 | 564.585 | 6.5027 | 77.4 | 7 | 40 | 1 | 5 | 0.244806 |
2hh5 | 1.8 | 2,006 | GNQ | A | 401 | ki | = | 0.032 | uM | -7.49485 | MOAD | Ki=0.032uM | P25774,P25774 | Cathepsin S,Cathepsin S | C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1 | 572.606 | 2.5272 | 126.07 | 11 | 39 | 3 | 7 | 0.37792 |
2hh5 | 1.8 | 2,006 | GNQ | B | 501 | ki | = | 0.032 | uM | -7.49485 | MOAD | Ki=0.032uM | P25774,P25774 | Cathepsin S,Cathepsin S | C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1 | 572.606 | 2.5272 | 126.07 | 11 | 39 | 3 | 7 | 0.37792 |
2hha | 2.35 | 2,006 | 3TP | B | 2000 | ic50 | = | 0.122 | uM | -6.91364 | MOAD | ic50=0.122uM | P27487 | Hypothetical protein DPP4 | C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2)no1)[C@H]([NH3+])C(=O)N1CCCC1 | 379.462 | 0.4765 | 121.01 | 5 | 26 | 1 | 6 | 0.806249 |
2hha | 2.35 | 2,006 | 3TP | A | 1000 | ic50 | = | 0.122 | uM | -6.91364 | MOAD | ic50=0.122uM | P27487 | Hypothetical protein DPP4 | C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2)no1)[C@H]([NH3+])C(=O)N1CCCC1 | 379.462 | 0.4765 | 121.01 | 5 | 26 | 1 | 6 | 0.806249 |
2hhn | 1.55 | 2,007 | GNQ | B | 901 | ki | = | 32 | nM | -7.49485 | MOAD | Ki=32.0nM | P25774,P25774 | Cathepsin S,Cathepsin S | C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1 | 572.606 | 2.5272 | 126.07 | 11 | 39 | 3 | 7 | 0.37792 |
2hhp | 1.8 | 2,007 | FLC | A | 532 | ic50 | = | 20 | mM | -1.69897 | MOAD | ic50=20.0mM | P29468 | Poly(A) polymerase | O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] | 189.099 | -5.2526 | 140.62 | 5 | 13 | 1 | 7 | 0.454904 |
2hhp | 1.8 | 2,007 | FLC | A | 531 | ic50 | = | 20 | mM | -1.69897 | MOAD | ic50=20.0mM | P29468 | Poly(A) polymerase | O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] | 189.099 | -5.2526 | 140.62 | 5 | 13 | 1 | 7 | 0.454904 |
2hi4 | 1.95 | 2,007 | BHF | A | 800 | ki | = | 25 | nM | -7.60206 | MOAD | Ki=25.0nM | P05177 | Cytochrome P450 1A2 | O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 | 272.303 | 4.6132 | 30.21 | 1 | 21 | 0 | 2 | 0.473442 |
2hiw | 2.2 | 2,006 | 7MP | A | 531 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | P00519 | Proto-oncogene tyrosine-protein kinase ABL1 | Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1cc2cnc(N)nc2[n+](C)c1=O | 455.42 | 2.76692 | 106.78 | 3 | 33 | 2 | 6 | 0.462294 |
2hiw | 2.2 | 2,006 | 7MP | B | 531 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | P00519 | Proto-oncogene tyrosine-protein kinase ABL1 | Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1cc2cnc(N)nc2[n+](C)c1=O | 455.42 | 2.76692 | 106.78 | 3 | 33 | 2 | 6 | 0.462294 |
2hiz | 2.5 | 2,007 | LIJ | B | 802 | ic50 | = | 112 | nM | -6.950782 | MOAD | ic50=112.0nM | P56817 | Beta-secretase 1 | CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]Cc1cccc(OC)c1 | 668.877 | 3.5256 | 147.64 | 20 | 47 | 4 | 7 | 0.144091 |
2hiz | 2.5 | 2,007 | LIJ | A | 801 | ic50 | = | 112 | nM | -6.950782 | MOAD | ic50=112.0nM | P56817 | Beta-secretase 1 | CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]Cc1cccc(OC)c1 | 668.877 | 3.5256 | 147.64 | 20 | 47 | 4 | 7 | 0.144091 |
2hiz | 2.5 | 2,007 | LIJ | C | 803 | ic50 | = | 112 | nM | -6.950782 | MOAD | ic50=112.0nM | P56817 | Beta-secretase 1 | CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]Cc1cccc(OC)c1 | 668.877 | 3.5256 | 147.64 | 20 | 47 | 4 | 7 | 0.144091 |
2hjh | 1.85 | 2,008 | NCA | B | 901 | ic50 | <= | 50,000 | nM | -4.30103 | BindingDB | IC50=<50000nM | P06700 | NAD-dependent histone deacetylase SIR2 | NC(=O)c1cccnc1 | 122.127 | 0.1805 | 55.98 | 1 | 9 | 1 | 2 | 0.577263 |
2hjh | 1.85 | 2,008 | NCA | A | 900 | ic50 | <= | 50,000 | nM | -4.30103 | BindingDB | IC50=<50000nM | P06700 | NAD-dependent histone deacetylase SIR2 | NC(=O)c1cccnc1 | 122.127 | 0.1805 | 55.98 | 1 | 9 | 1 | 2 | 0.577263 |
2hk5 | 2.0 | 2,006 | 1BM | A | 499 | ic50 | = | 46 | nM | -7.337242 | MOAD | ic50=46.0nM | P08631 | Tyrosine-protein kinase HCK | CC[NH+](CC)CCNc1cc(Nc2cc(O)ccc2C)nc(-n2cnc3ccccc32)n1 | 432.552 | 2.90972 | 92.33 | 9 | 32 | 4 | 7 | 0.32508 |
2hkk | 1.9 | 2,007 | ALE | A | 300 | kd | = | 0.010417 | M | -1.982271 | MOAD | Ka=96.0M^-1 | P00918 | Carbonic anhydrase 2 | C[NH2+]C[C@@H](O)c1ccc(O)c(O)c1 | 184.215 | -0.6756 | 77.3 | 3 | 13 | 4 | 3 | 0.470196 |
2hl4 | 1.55 | 2,007 | BO1 | A | 264 | ki | = | 23 | nM | -7.638272 | MOAD | Ki=23.0nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 | 334.35 | -2.4542 | 162.34 | 4 | 22 | 6 | 8 | 0.353207 |
2hm1 | 2.2 | 2,007 | LIQ | A | 801 | ic50 | = | 2 | nM | -8.69897 | MOAD | ic50=2.0nM | P56817 | Beta-secretase 1 | CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1 | 645.793 | 2.4776 | 142.07 | 18 | 45 | 4 | 6 | 0.156765 |
2hn7 | 1.6 | 2,006 | ALA-LYS | C | 1-10 | ic50 | = | 31 | nM | -7.508638 | MOAD | ic50=31.0nM | P61769,P04439 | Beta-2-microglobulin,HLA class I histocompatibility antigen, A-11 alpha chain | CC[C@H](C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] | 1,195.5 | -5.3918 | 423.6 | 34 | 84 | 13 | 13 | 0.017681 |
2hnc | 1.55 | 2,006 | 1SA | A | 265 | ki | = | 60 | nM | -7.221849 | MOAD | Ki=60.0nM | P00918 | Carbonic anhydrase 2 | Nc1nnc(S(N)(=O)=O)s1 | 180.214 | -1.2323 | 111.96 | 1 | 10 | 2 | 6 | 0.561445 |
2hny | 2.5 | 2,006 | NVP | A | 999 | ic50 | = | 1,165 | nM | -5.933674 | MOAD | ic50=1165.0nM | P04585,P03367 | Reverse transcriptase/ribonuclease H,Reverse transcriptase/ribonuclease H | Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1 | 266.304 | 2.65122 | 58.12 | 1 | 20 | 1 | 4 | 0.861716 |
2hoc | 2.1 | 2,006 | 1CN | A | 265 | ki | = | 0.3 | nM | -9.522879 | MOAD | Ki=0.3nM | P00918 | Carbonic anhydrase 2 | Nc1c(F)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Cl | 387.827 | 0.361 | 158.13 | 4 | 22 | 3 | 8 | 0.638411 |
2hoc | 2.1 | 2,006 | 1CN | A | 266 | ki | = | 0.3 | nM | -9.522879 | MOAD | Ki=0.3nM | P00918 | Carbonic anhydrase 2 | Nc1c(F)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Cl | 387.827 | 0.361 | 158.13 | 4 | 22 | 3 | 8 | 0.638411 |
2hog | 1.9 | 2,007 | 710 | A | 324 | ic50 | = | 0.3 | nM | -9.522879 | MOAD | ic50=0.3nM | O14757 | Serine/threonine-protein kinase Chk1 | OCc1n[nH]nc1-c1ccc2c(-c3cc4cc(C[NH+]5CCCCC5)ccc4[nH]3)n[nH]c2c1 | 428.52 | 2.5574 | 110.71 | 5 | 32 | 5 | 4 | 0.296252 |
2hqu | 2.2 | 2,007 | DUP | B | 777 | kd | = | 7.2 | uM | -5.142668 | MOAD | Kd=7.2uM | P33316,P33316,P33316 | Deoxyuridine 5'-triphosphate nucleotidohydrolase,Deoxyuridine 5'-triphosphate nucleotidohydrolase,Deoxyuridine 5'-triphosphate nucleotidohydrolase | O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])N[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1 | 463.125 | -4.4267 | 258.26 | 8 | 28 | 3 | 14 | 0.307472 |
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