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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5fff | 1.501 | 2,016 | 5XC | A | 302 | ic50 | = | 425 | uM | -3.371611 | MOAD | ic50=425.0uM | A0A1A9TAK5,A0A1A9TAK5 | Noroxomaritidine/Norcraugsodine Reductase,Noroxomaritidine/Norcraugsodine Reductase | O=Cc1ccc2c(c1)OCO2 | 150.133 | 1.2278 | 35.53 | 1 | 11 | 0 | 3 | 0.564562 |
5fg4 | 1.65 | 2,016 | 5XE | A | 801 | kd | = | 100 | nM | -7 | BindingDB | IC50=270nM,Kd=100nM | P55201 | Peregrin | COc1cc2c(cc1NS(=O)(=O)c1ccc(Br)cc1C)n(C)c(=O)n2C | 440.319 | 2.75732 | 82.33 | 4 | 26 | 1 | 6 | 0.676704 |
5fg5 | 1.5 | 2,015 | 5XF | A | 801 | kd | = | 13 | nM | -7.886057 | BindingDB | IC50=50nM,Kd=13nM | P55201,P55201 | Peregrin,Peregrin | COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C | 380.448 | 2.7381 | 68.5 | 4 | 28 | 1 | 6 | 0.755724 |
5fg5 | 1.5 | 2,015 | 5XF | B | 802 | kd | = | 13 | nM | -7.886057 | BindingDB | IC50=50nM,Kd=13nM | P55201,P55201 | Peregrin,Peregrin | COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C | 380.448 | 2.7381 | 68.5 | 4 | 28 | 1 | 6 | 0.755724 |
5fg6 | 1.1 | 2,016 | 5XE | A | 705 | kd | = | 500 | nM | -6.30103 | BindingDB | IC50=128nM,Kd=500nM | O95696 | Bromodomain-containing protein 1 | COc1cc2c(cc1NS(=O)(=O)c1ccc(Br)cc1C)n(C)c(=O)n2C | 440.319 | 2.75732 | 82.33 | 4 | 26 | 1 | 6 | 0.676704 |
5fgk | 2.36 | 2,016 | 5XG | A | 401 | ic50 | = | 1.7 | nM | -8.769551 | MOAD | ic50=1.7nM | P49336 | Cyclin-dependent kinase 8 | Nc1[nH]nc2cc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)ccc12 | 396.882 | 2.967 | 99.93 | 2 | 28 | 3 | 5 | 0.617952 |
5fh3 | 1.6 | 2,016 | OXL | A | 703 | ki | = | 970 | uM | -3.013228 | MOAD | Ki=970.0uM | P07379 | Phosphoenolpyruvate carboxykinase, cytosolic [GTP] | O=C([O-])C(=O)[O-] | 88.018 | -3.5138 | 80.26 | 0 | 6 | 0 | 4 | 0.287408 |
5fh4 | 1.49 | 2,016 | SPV | A | 705 | ki | = | 174 | uM | -3.759451 | MOAD | Ki=174.0uM | P07379 | Phosphoenolpyruvate carboxykinase, cytosolic [GTP] | O=C([O-])C(=O)CS(=O)(=O)[O-] | 166.11 | -3.1494 | 114.4 | 3 | 10 | 0 | 6 | 0.322756 |
5fh7 | 1.47 | 2,016 | 5XL | A | 803 | kd | = | 137 | nM | -6.863279 | MOAD | Kd=137.0nM | Q86U86,Q86U86 | Protein polybromo-1,Protein polybromo-1 | C[NH+](C)Cc1ccn2c1[nH]c(=O)c1c(Cl)cccc12 | 276.747 | 1.0787 | 41.71 | 2 | 19 | 2 | 2 | 0.722604 |
5fh7 | 1.47 | 2,016 | 5XL | B | 801 | kd | = | 137 | nM | -6.863279 | MOAD | Kd=137.0nM | Q86U86,Q86U86 | Protein polybromo-1,Protein polybromo-1 | C[NH+](C)Cc1ccn2c1[nH]c(=O)c1c(Cl)cccc12 | 276.747 | 1.0787 | 41.71 | 2 | 19 | 2 | 2 | 0.722604 |
5fh8 | 1.55 | 2,016 | 5XK | A | 801 | kd | = | 170 | nM | -6.769551 | MOAD | Kd=170.0nM | Q86U86,Q86U86 | Protein polybromo-1,Protein polybromo-1 | CCC(CC)Cc1ccn2c1[nH]c(=O)c1c(Cl)cccc12 | 302.805 | 4.4129 | 37.27 | 4 | 21 | 1 | 2 | 0.761146 |
5fh8 | 1.55 | 2,016 | 5XK | B | 801 | kd | = | 170 | nM | -6.769551 | MOAD | Kd=170.0nM | Q86U86 | Protein polybromo-1 | CCC(CC)Cc1ccn2c1[nH]c(=O)c1c(Cl)cccc12 | 302.805 | 4.4129 | 37.27 | 4 | 21 | 1 | 2 | 0.761146 |
5fh8 | 1.55 | 2,016 | 5XK | C | 801 | kd | = | 170 | nM | -6.769551 | MOAD | Kd=170.0nM | Q86U86,Q86U86 | Protein polybromo-1,Protein polybromo-1 | CCC(CC)Cc1ccn2c1[nH]c(=O)c1c(Cl)cccc12 | 302.805 | 4.4129 | 37.27 | 4 | 21 | 1 | 2 | 0.761146 |
5fh8 | 1.55 | 2,016 | 5XK | D | 801 | kd | = | 170 | nM | -6.769551 | MOAD | Kd=170.0nM | Q86U86,Q86U86,Q86U86 | Protein polybromo-1,Protein polybromo-1,Protein polybromo-1 | CCC(CC)Cc1ccn2c1[nH]c(=O)c1c(Cl)cccc12 | 302.805 | 4.4129 | 37.27 | 4 | 21 | 1 | 2 | 0.761146 |
5fhm | 1.55 | 2,016 | 5XP | A | 304 | ki | = | 8,150 | nM | -5.088842 | BindingDB | EC50=432000nM,Ki=8150nM | P19491 | Glutamate receptor 2,Glutamate receptor 2 | [NH3+]Cc1cccc(Cn2nnc(-c3onc(O)c3C[C@H]([NH3+])C(=O)[O-])n2)c1 | 360.354 | -3.2732 | 185.27 | 7 | 26 | 3 | 9 | 0.391248 |
5fhq | 1.63 | 2,016 | DNC | A | 302 | ic50 | = | 12 | nM | -7.920819 | BindingDB | IC50=12nM | P22734 | Catechol O-methyltransferase | O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1 | 200.106 | 0.9142 | 126.74 | 2 | 14 | 2 | 6 | 0.414587 |
5fhr | 1.63 | 2,016 | DNC | A | 301 | ic50 | = | 12 | nM | -7.920819 | BindingDB | IC50=12nM | P22734,P22734 | Catechol O-methyltransferase,Catechol O-methyltransferase | O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1 | 200.106 | 0.9142 | 126.74 | 2 | 14 | 2 | 6 | 0.414587 |
5fhr | 1.63 | 2,016 | DNC | B | 301 | ic50 | = | 12 | nM | -7.920819 | BindingDB | IC50=12nM | P22734,P22734 | Catechol O-methyltransferase,Catechol O-methyltransferase | O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1 | 200.106 | 0.9142 | 126.74 | 2 | 14 | 2 | 6 | 0.414587 |
5fi2 | 2.5 | 2,016 | 5XX | A | 601 | ic50 | = | 70 | nM | -7.154902 | MOAD | ic50=70.0nM | O94925,O94925 | Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial | O=C(Cc1ccccc1)Nc1nnc(N[C@@H]2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1 | 520.644 | 3.4428 | 125.03 | 9 | 36 | 3 | 10 | 0.306538 |
5fi2 | 2.5 | 2,016 | 5XX | D | 601 | ic50 | = | 70 | nM | -7.154902 | MOAD | ic50=70.0nM | O94925,O94925 | Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial | O=C(Cc1ccccc1)Nc1nnc(N[C@@H]2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1 | 520.644 | 3.4428 | 125.03 | 9 | 36 | 3 | 10 | 0.306538 |
5fi4 | 2.5 | 2,016 | 5XV | A | 1102 | ic50 | = | 0.003 | uM | -8.522879 | MOAD | ic50=0.003uM | P42336 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | CC(=O)Nc1cn2cc(-c3cnc(N)c(O[C@@H](C)C(F)(F)F)n3)ccc2n1 | 380.33 | 2.6615 | 107.43 | 4 | 27 | 2 | 7 | 0.720578 |
5fi6 | 2.52 | 2,016 | 5XY | A | 601 | ic50 | = | 70 | nM | -7.154902 | BindingDB | IC50=70nM | O94925,O94925,O94925,O94925 | Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial | O=C(Cc1ccccc1)Nc1nnc(N[C@H]2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1 | 520.644 | 3.4428 | 125.03 | 9 | 36 | 3 | 10 | 0.306538 |
5fi6 | 2.52 | 2,016 | 5XY | C | 601 | ic50 | = | 70 | nM | -7.154902 | BindingDB | IC50=70nM | O94925,O94925,O94925,O94925 | Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial | O=C(Cc1ccccc1)Nc1nnc(N[C@H]2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1 | 520.644 | 3.4428 | 125.03 | 9 | 36 | 3 | 10 | 0.306538 |
5fi7 | 2.5 | 2,016 | 5XZ | A | 601 | ic50 | = | 40 | nM | -7.39794 | MOAD | ic50=40.0nM | O94925,O94925 | Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial | O=C(Cc1ccccc1)Nc1nnc(O[C@H]2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1 | 521.628 | 3.4097 | 122.23 | 9 | 36 | 2 | 10 | 0.343653 |
5fi7 | 2.5 | 2,016 | 5XZ | C | 601 | ic50 | = | 40 | nM | -7.39794 | MOAD | ic50=40.0nM | O94925,O94925 | Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial | O=C(Cc1ccccc1)Nc1nnc(O[C@H]2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1 | 521.628 | 3.4097 | 122.23 | 9 | 36 | 2 | 10 | 0.343653 |
5fi8 | 2.32 | 2,016 | 5Y5 | A | 1001 | ic50 | = | 0.0046 | uM | -8.337242 | MOAD | ic50=0.0046uM | Q08210 | Dihydroorotate dehydrogenase (quinone), mitochondrial | Cc1cc(N[C@H]2CCc3ccc(Br)cc3C2)n2nc(C(C)(F)F)nc2n1 | 422.277 | 4.27632 | 55.11 | 3 | 26 | 1 | 5 | 0.685051 |
5fiu | 1.84 | 2,015 | Y3J | A | 1299 | kd | = | 0 | M | -6.432969 | MOAD | Ka=2710000.0M^-1 | Q70GK9,Q70GK9 | 5'-FLUORO-5'-DEOXY-ADENOSINE SYNTHASE,5'-FLUORO-5'-DEOXY-ADENOSINE SYNTHASE | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(F)F)[C@@H](O)[C@H]1O | 287.226 | -0.7072 | 119.31 | 2 | 20 | 3 | 8 | 0.667264 |
5fiu | 1.84 | 2,015 | Y3J | B | 1299 | kd | = | 0 | M | -6.432969 | MOAD | Ka=2710000.0M^-1 | Q70GK9,Q70GK9 | 5'-FLUORO-5'-DEOXY-ADENOSINE SYNTHASE,5'-FLUORO-5'-DEOXY-ADENOSINE SYNTHASE | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(F)F)[C@@H](O)[C@H]1O | 287.226 | -0.7072 | 119.31 | 2 | 20 | 3 | 8 | 0.667264 |
5fiu | 1.84 | 2,015 | Y3J | C | 1299 | kd | = | 0 | M | -6.432969 | MOAD | Ka=2710000.0M^-1 | Q70GK9,Q70GK9 | 5'-FLUORO-5'-DEOXY-ADENOSINE SYNTHASE,5'-FLUORO-5'-DEOXY-ADENOSINE SYNTHASE | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(F)F)[C@@H](O)[C@@H]1O | 287.226 | -0.7072 | 119.31 | 2 | 20 | 3 | 8 | 0.667264 |
5fj2 | 2.05 | 2,015 | XEB | A | 800 | ki | = | 12,500 | nM | -4.90309 | BindingDB | Ki=12500nM | P29473,P29473 | NITRIC OXIDE SYNTHASE, ENDOTHELIAL,NITRIC OXIDE SYNTHASE, ENDOTHELIAL | C[NH2+]Cc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl | 328.823 | 2.7426 | 64.75 | 5 | 23 | 2 | 3 | 0.756598 |
5fj2 | 2.05 | 2,015 | XEB | B | 800 | ki | = | 12,500 | nM | -4.90309 | BindingDB | Ki=12500nM | P29473,P29473 | NITRIC OXIDE SYNTHASE, ENDOTHELIAL,NITRIC OXIDE SYNTHASE, ENDOTHELIAL | C[NH2+]Cc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl | 328.823 | 2.7426 | 64.75 | 5 | 23 | 2 | 3 | 0.756598 |
5fj3 | 2.2 | 2,015 | XEB | A | 800 | ki | = | 12.5 | uM | -4.90309 | MOAD | Ki=12.5uM | P29473,P29473 | NITRIC OXIDE SYNTHASE, ENDOTHELIAL,NITRIC OXIDE SYNTHASE, ENDOTHELIAL | C[NH2+]Cc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl | 328.823 | 2.7426 | 64.75 | 5 | 23 | 2 | 3 | 0.756598 |
5fj3 | 2.2 | 2,015 | XEB | B | 800 | ki | = | 12.5 | uM | -4.90309 | MOAD | Ki=12.5uM | P29473,P29473 | NITRIC OXIDE SYNTHASE, ENDOTHELIAL,NITRIC OXIDE SYNTHASE, ENDOTHELIAL | C[NH2+]Cc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl | 328.823 | 2.7426 | 64.75 | 5 | 23 | 2 | 3 | 0.756598 |
5fjn | 1.75 | 2,016 | BE2 | A | 1476 | kd | = | 18.4 | mM | -1.735182 | MOAD | Kd=18.4mM | A0A158RFS7 | L-AMINO ACID DEAMINASE | Nc1ccccc1C(=O)[O-] | 136.13 | -0.3677 | 66.15 | 1 | 10 | 1 | 3 | 0.53555 |
5fjn | 1.75 | 2,016 | BE2 | B | 1476 | kd | = | 18.4 | mM | -1.735182 | MOAD | Kd=18.4mM | A0A158RFS7 | L-AMINO ACID DEAMINASE | Nc1ccccc1C(=O)[O-] | 136.13 | -0.3677 | 66.15 | 1 | 10 | 1 | 3 | 0.53555 |
5fjv | 3.2 | 2,016 | EPJ | A | 300 | ki | = | 10.2 | nM | -7.9914 | BindingDB | Ki=10.2nM | Q15822,Q15822 | NEURONAL ACETYLCHOLINE RECEPTOR SUBUNIT ALPHA-2,NEURONAL ACETYLCHOLINE RECEPTOR SUBUNIT ALPHA-2 | Clc1ccc([C@H]2C[C@@H]3CC[C@H]2[NH2+]3)cn1 | 209.7 | 1.3167 | 29.5 | 1 | 14 | 1 | 1 | 0.69504 |
5fjv | 3.2 | 2,016 | EPJ | B | 300 | ki | = | 10.2 | nM | -7.9914 | BindingDB | Ki=10.2nM | Q15822,Q15822 | NEURONAL ACETYLCHOLINE RECEPTOR SUBUNIT ALPHA-2,NEURONAL ACETYLCHOLINE RECEPTOR SUBUNIT ALPHA-2 | Clc1ccc([C@H]2C[C@@H]3CC[C@H]2[NH2+]3)cn1 | 209.7 | 1.3167 | 29.5 | 1 | 14 | 1 | 1 | 0.69504 |
5fjv | 3.2 | 2,016 | EPJ | C | 300 | ki | = | 10.2 | nM | -7.9914 | BindingDB | Ki=10.2nM | Q15822,Q15822 | NEURONAL ACETYLCHOLINE RECEPTOR SUBUNIT ALPHA-2,NEURONAL ACETYLCHOLINE RECEPTOR SUBUNIT ALPHA-2 | Clc1ccc([C@H]2C[C@@H]3CC[C@H]2[NH2+]3)cn1 | 209.7 | 1.3167 | 29.5 | 1 | 14 | 1 | 1 | 0.69504 |
5fjv | 3.2 | 2,016 | EPJ | D | 300 | ki | = | 10.2 | nM | -7.9914 | BindingDB | Ki=10.2nM | Q15822,Q15822 | NEURONAL ACETYLCHOLINE RECEPTOR SUBUNIT ALPHA-2,NEURONAL ACETYLCHOLINE RECEPTOR SUBUNIT ALPHA-2 | Clc1ccc([C@H]2C[C@@H]3CC[C@H]2[NH2+]3)cn1 | 209.7 | 1.3167 | 29.5 | 1 | 14 | 1 | 1 | 0.69504 |
5fjv | 3.2 | 2,016 | EPJ | E | 300 | ki | = | 10.2 | nM | -7.9914 | BindingDB | Ki=10.2nM | Q15822,Q15822 | NEURONAL ACETYLCHOLINE RECEPTOR SUBUNIT ALPHA-2,NEURONAL ACETYLCHOLINE RECEPTOR SUBUNIT ALPHA-2 | Clc1ccc([C@H]2C[C@@H]3CC[C@H]2[NH2+]3)cn1 | 209.7 | 1.3167 | 29.5 | 1 | 14 | 1 | 1 | 0.69504 |
5fl4 | 1.82 | 2,015 | 9FK | A | 269 | ki | = | 101 | nM | -6.995679 | MOAD | Ki=101.0nM | Q16790,Q16790 | CARBONIC ANHYDRASE 9,CARBONIC ANHYDRASE 9 | NS(=O)(=O)c1ccc(-c2cn(-c3cccc4ccccc34)nn2)s1 | 356.432 | 2.7964 | 90.87 | 3 | 24 | 1 | 6 | 0.610943 |
5fl4 | 1.82 | 2,015 | 9FK | B | 268 | ki | = | 101 | nM | -6.995679 | MOAD | Ki=101.0nM | Q16790,Q16790 | CARBONIC ANHYDRASE 9,CARBONIC ANHYDRASE 9 | NS(=O)(=O)c1ccc(-c2cn(-c3cccc4ccccc34)nn2)s1 | 356.432 | 2.7964 | 90.87 | 3 | 24 | 1 | 6 | 0.610943 |
5fl4 | 1.82 | 2,015 | 9FK | C | 267 | ki | = | 101 | nM | -6.995679 | MOAD | Ki=101.0nM | Q16790,Q16790 | CARBONIC ANHYDRASE 9,CARBONIC ANHYDRASE 9 | NS(=O)(=O)c1ccc(-c2cn(-c3cccc4ccccc34)nn2)s1 | 356.432 | 2.7964 | 90.87 | 3 | 24 | 1 | 6 | 0.610943 |
5fl4 | 1.82 | 2,015 | 9FK | D | 266 | ki | = | 101 | nM | -6.995679 | MOAD | Ki=101.0nM | Q16790,Q16790 | CARBONIC ANHYDRASE 9,CARBONIC ANHYDRASE 9 | NS(=O)(=O)c1ccc(-c2cn(-c3cccc4ccccc34)nn2)s1 | 356.432 | 2.7964 | 90.87 | 3 | 24 | 1 | 6 | 0.610943 |
5fl5 | 2.05 | 2,015 | 82E | A | 266 | ki | = | 6.4 | nM | -8.19382 | MOAD | Ki=6.4nM | Q16790,Q16790 | CARBONIC ANHYDRASE IX,CARBONIC ANHYDRASE IX | COc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1 | 336.398 | 1.6518 | 100.1 | 4 | 22 | 1 | 7 | 0.780632 |
5fl5 | 2.05 | 2,015 | 82E | B | 267 | ki | = | 6.4 | nM | -8.19382 | MOAD | Ki=6.4nM | Q16790,Q16790 | CARBONIC ANHYDRASE IX,CARBONIC ANHYDRASE IX | COc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1 | 336.398 | 1.6518 | 100.1 | 4 | 22 | 1 | 7 | 0.780632 |
5fl5 | 2.05 | 2,015 | 82E | C | 265 | ki | = | 6.4 | nM | -8.19382 | MOAD | Ki=6.4nM | Q16790 | CARBONIC ANHYDRASE IX | COc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1 | 336.398 | 1.6518 | 100.1 | 4 | 22 | 1 | 7 | 0.780632 |
5fl5 | 2.05 | 2,015 | 82E | D | 269 | ki | = | 6.4 | nM | -8.19382 | MOAD | Ki=6.4nM | Q16790,Q16790 | CARBONIC ANHYDRASE IX,CARBONIC ANHYDRASE IX | COc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1 | 336.398 | 1.6518 | 100.1 | 4 | 22 | 1 | 7 | 0.780632 |
5fl6 | 1.95 | 2,015 | Y0R | A | 268 | ki | = | 43.6 | nM | -7.360514 | MOAD | Ki=43.6nM | Q16790,Q16790 | CARBONIC ANHYDRASE IX,CARBONIC ANHYDRASE IX | Cc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1 | 320.399 | 1.95162 | 90.87 | 3 | 21 | 1 | 6 | 0.79827 |
5fl6 | 1.95 | 2,015 | Y0R | B | 269 | ki | = | 43.6 | nM | -7.360514 | MOAD | Ki=43.6nM | Q16790,Q16790 | CARBONIC ANHYDRASE IX,CARBONIC ANHYDRASE IX | Cc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1 | 320.399 | 1.95162 | 90.87 | 3 | 21 | 1 | 6 | 0.79827 |
5fl6 | 1.95 | 2,015 | Y0R | C | 267 | ki | = | 43.6 | nM | -7.360514 | MOAD | Ki=43.6nM | Q16790 | CARBONIC ANHYDRASE IX | Cc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1 | 320.399 | 1.95162 | 90.87 | 3 | 21 | 1 | 6 | 0.79827 |
5fl6 | 1.95 | 2,015 | Y0R | D | 266 | ki | = | 43.6 | nM | -7.360514 | MOAD | Ki=43.6nM | Q16790,Q16790 | CARBONIC ANHYDRASE IX,CARBONIC ANHYDRASE IX | Cc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1 | 320.399 | 1.95162 | 90.87 | 3 | 21 | 1 | 6 | 0.79827 |
5flo | 1.66 | 2,016 | J4K | A | 1263 | kd | = | 709 | uM | -3.149354 | MOAD | Kd=709.0uM | P00918 | CARBONIC ANHYDRASE 2 | Clc1ccc(OCc2nnn[nH]2)cc1 | 210.624 | 1.4321 | 63.69 | 3 | 14 | 1 | 4 | 0.832647 |
5flp | 1.71 | 2,016 | 6J5 | A | 1264 | kd | = | 631 | uM | -3.199971 | MOAD | Kd=631.0uM | P00918 | CARBONIC ANHYDRASE 2 | Clc1ccccc1OCc1nnn[nH]1 | 210.624 | 1.4321 | 63.69 | 3 | 14 | 1 | 4 | 0.832647 |
5flp | 1.71 | 2,016 | 6J5 | A | 1265 | kd | = | 631 | uM | -3.199971 | MOAD | Kd=631.0uM | P00918 | CARBONIC ANHYDRASE 2 | Clc1ccccc1OCc1nnn[nH]1 | 210.624 | 1.4321 | 63.69 | 3 | 14 | 1 | 4 | 0.832647 |
5flq | 1.7 | 2,016 | IO2 | A | 1264 | kd | = | 1,080 | uM | -2.966576 | MOAD | Kd=1080.0uM | P00918 | CARBONIC ANHYDRASE 2 | O=C([O-])Cc1ccc(OCc2ccccc2)cc1 | 241.266 | 1.558 | 49.36 | 5 | 18 | 0 | 3 | 0.797762 |
5flr | 1.68 | 2,016 | XCZ | A | 1266 | kd | = | 1.35 | uM | -5.869666 | MOAD | Kd=1.35uM | P00918 | CARBONIC ANHYDRASE 2 | Cc1ccnc(S(N)(=O)=O)n1 | 173.197 | -0.56758 | 85.94 | 1 | 11 | 1 | 4 | 0.576176 |
5fls | 1.67 | 2,016 | 6ZX | A | 1263 | kd | = | 905 | uM | -3.043351 | MOAD | Kd=905.0uM | P00918 | CARBONIC ANHYDRASE 2 | C/C(=C\C(=O)[O-])c1ccc(Cl)cc1 | 195.625 | 1.4932 | 40.13 | 2 | 13 | 0 | 2 | 0.671292 |
5flt | 1.67 | 2,016 | VJJ | A | 1264 | kd | = | 1,280 | uM | -2.89279 | MOAD | Kd=1280.0uM | P00918 | HUMAN CARBONIC ANHYDRASE 2 | O=C([O-])c1cccc(Oc2ccccc2)c1 | 213.212 | 1.8424 | 49.36 | 3 | 16 | 0 | 3 | 0.781198 |
5fm2 | 3.3 | 2,016 | PP1 | A | 2012 | ic50 | = | 11 | nM | -7.958607 | BindingDB | IC50=11nM | P07949 | PROTO-ONCOGENE TYROSINE-PROTEIN KINASE RECEPTOR RET | Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1 | 281.363 | 3.13892 | 69.62 | 1 | 21 | 1 | 5 | 0.743612 |
5fm3 | 2.95 | 2,016 | PP1 | A | 2012 | ic50 | = | 11 | nM | -7.958607 | BindingDB | IC50=11nM | P07949 | PROTO-ONCOGENE TYROSINE-PROTEIN KINASE RECEPTOR RET | Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1 | 281.363 | 3.13892 | 69.62 | 1 | 21 | 1 | 5 | 0.743612 |
5fnc | 2.2 | 2,016 | IEE | A | 1225 | kd | = | 77 | uM | -4.113509 | MOAD | Kd=77.0uM | P07900 | HEAT SHOCK PROTEIN, HSP90-ALPHA | Cc1ccc(CNc2cc(Cl)nc(N)n2)cc1 | 248.717 | 2.63272 | 63.83 | 3 | 17 | 2 | 4 | 0.820007 |
5fnd | 2.0 | 2,016 | IQ5 | A | 1225 | kd | = | 320 | uM | -3.49485 | MOAD | Kd=320.0uM | P07900 | HEAT SHOCK PROTEIN, HSP90-ALPHA | CC(=O)Nc1cc2nc(N)sc2cc1C | 221.285 | 2.14532 | 68.01 | 1 | 15 | 2 | 4 | 0.774851 |
5fnf | 2.1 | 2,016 | TQL | A | 1226 | kd | = | 700 | uM | -3.154902 | MOAD | Kd=700.0uM | P07900 | HEAT SHOCK PROTEIN, HSP90-ALPHA | ON=C(c1cccnc1)c1ccc(O)cc1O | 230.223 | 1.7194 | 85.94 | 2 | 17 | 3 | 5 | 0.41626 |
5fng | 2.05 | 2,016 | YIE | A | 1263 | kd | = | 1,105 | uM | -2.956638 | MOAD | Kd=1105.0uM | P00918 | CARBONIC ANHYDRASE 2 | Clc1ccc(Cc2nnn[nH]2)cc1 | 194.625 | 1.4439 | 54.46 | 2 | 13 | 1 | 3 | 0.787391 |
5fni | 1.6 | 2,016 | YIH | A | 1265 | kd | = | 330 | uM | -3.481486 | MOAD | Kd=330.0uM | P00918 | CARBONIC ANHYDRASE 2 | Clc1ccc(OCc2nn[nH]n2)cc1Cl | 245.069 | 2.0855 | 63.69 | 3 | 15 | 1 | 4 | 0.898553 |
5fnj | 1.67 | 2,016 | YI6 | A | 1267 | kd | = | 5,150 | uM | -2.288193 | MOAD | Kd=5150.0uM | P00918 | CARBONIC ANHYDRASE 2 | CCOc1ccc(CC(=O)[O-])cc1 | 179.195 | 0.3777 | 49.36 | 4 | 13 | 0 | 3 | 0.670879 |
5fnj | 1.67 | 2,016 | YI6 | A | 1268 | kd | = | 5,150 | uM | -2.288193 | MOAD | Kd=5150.0uM | P00918 | CARBONIC ANHYDRASE 2 | CCOc1ccc(CC(=O)[O-])cc1 | 179.195 | 0.3777 | 49.36 | 4 | 13 | 0 | 3 | 0.670879 |
5fnk | 1.59 | 2,016 | 5OO | A | 1267 | kd | = | 1,005 | uM | -2.997834 | MOAD | Kd=1005.0uM | P00918 | CARBONIC ANHYDRASE 2 | O=C([O-])/C=C/c1ccc(Cl)cc1Cl | 216.043 | 1.7565 | 40.13 | 2 | 13 | 0 | 2 | 0.706247 |
5fnl | 1.59 | 2,016 | 5ON | A | 1264 | kd | = | 826 | uM | -3.08302 | MOAD | Kd=826.0uM | P00918 | CARBONIC ANHYDRASE 2 | O=C([O-])C=Cc1cccc(OCc2cccc(CC(=O)[O-])c2)c1 | 310.305 | 0.3211 | 89.49 | 7 | 23 | 0 | 5 | 0.687133 |
5fnm | 1.59 | 2,016 | 5O6 | A | 1262 | kd | = | 791 | uM | -3.101824 | MOAD | Kd=791.0uM | P00918 | CARBONIC ANHYDRASE 2 | COc1ccc(/C(C)=C/C(=O)[O-])cc1 | 191.206 | 0.8484 | 49.36 | 3 | 14 | 0 | 3 | 0.665282 |
5fnr | 1.89 | 2,016 | XMS | A | 1614 | kd | = | 59 | uM | -4.229148 | MOAD | Kd=59.0uM | Q9Z2X8 | KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | Cn1nnc2cc([C@@H](CC(=O)[O-])c3ccc(Cl)cc3)ccc21 | 314.752 | 1.8936 | 70.84 | 4 | 22 | 0 | 5 | 0.737083 |
5fns | 1.79 | 2,016 | XYY | A | 1614 | kd | = | 4 | uM | -5.39794 | MOAD | Kd=4.0uM | Q9Z2X8 | KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | CN(Cc1cc([C@H](CC(=O)[O-])c2ccc3c(c2)nnn3C)ccc1Cl)S(C)(=O)=O | 435.913 | 1.285 | 108.22 | 7 | 29 | 0 | 7 | 0.552821 |
5fnt | 1.79 | 2,016 | 0PL | A | 1615 | kd | = | 0.67 | uM | -6.173925 | MOAD | Kd=0.67uM | Q9Z2X8 | KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | CN(Cc1cc([C@H](CC(=O)[O-])c2ccc3c(c2)nnn3C)ccc1Cl)S(=O)(=O)c1ccccc1 | 497.984 | 2.7143 | 108.22 | 8 | 34 | 0 | 7 | 0.370107 |
5fnu | 1.78 | 2,016 | L6I | A | 1615 | kd | = | 0.0013 | uM | -8.886057 | MOAD | Kd=0.0013uM | Q9Z2X8 | KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | COc1cc([C@@H](CC(=O)[O-])c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12 | 549.629 | 2.52902 | 126.68 | 7 | 39 | 0 | 9 | 0.344248 |
5fog | 2.3 | 2,016 | VRT | A | 1542 | kd | = | 213 | uM | -3.67162 | MOAD | Kd=213.0uM | B6AA20,B6AA20,B6AA20 | LEUCYL-TRNA SYNTHETASE,LEUCYL-TRNA SYNTHETASE,LEUCYL-TRNA SYNTHETASE | CCC[C@H]([NH3+])C(=O)N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21 | 366.402 | -2.4455 | 176.05 | 6 | 26 | 5 | 9 | 0.37411 |
5fog | 2.3 | 2,016 | VRT | B | 1542 | kd | = | 213 | uM | -3.67162 | MOAD | Kd=213.0uM | B6AA20 | LEUCYL-TRNA SYNTHETASE | CCC[C@H]([NH3+])C(=O)N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21 | 366.402 | -2.4455 | 176.05 | 6 | 26 | 5 | 9 | 0.37411 |
5fog | 2.3 | 2,016 | VRT | C | 1542 | kd | = | 213 | uM | -3.67162 | MOAD | Kd=213.0uM | B6AA20 | LEUCYL-TRNA SYNTHETASE | CCC[C@H]([NH3+])C(=O)N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21 | 366.402 | -2.4455 | 176.05 | 6 | 26 | 5 | 9 | 0.37411 |
5fog | 2.3 | 2,016 | VRT | D | 1542 | kd | = | 213 | uM | -3.67162 | MOAD | Kd=213.0uM | B6AA20,B6AA20 | LEUCYL-TRNA SYNTHETASE,LEUCYL-TRNA SYNTHETASE | CCC[C@H]([NH3+])C(=O)N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21 | 366.402 | -2.4455 | 176.05 | 6 | 26 | 5 | 9 | 0.37411 |
5foi | 2.21 | 2,016 | MY8 | A | 414 | kd | = | 1 | nM | -9 | MOAD | Kd=1.0nM | Q83WF5 | MYCINAMICIN VIII C21 METHYL HYDROXYLASE | CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](C)C[C@@H](C)[C@H](O)C=CC=C[C@@H]1C | 508.72 | 2.6799 | 89.66 | 4 | 36 | 3 | 6 | 0.506239 |
5foi | 2.21 | 2,016 | MY8 | B | 414 | kd | = | 1 | nM | -9 | MOAD | Kd=1.0nM | Q83WF5 | MYCINAMICIN VIII C21 METHYL HYDROXYLASE | CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](C)C[C@@H](C)[C@H](O)/C=C/C=C/[C@@H]1C | 508.72 | 2.6799 | 89.66 | 4 | 36 | 3 | 6 | 0.506239 |
5fol | 1.77 | 2,016 | SO8 | A | 1544 | kd | = | 215 | uM | -3.667562 | MOAD | Kd=215.0uM | B6AA20 | LEUCYL-TRNA SYNTHETASE | CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21 | 380.429 | -2.1995 | 176.05 | 6 | 27 | 5 | 9 | 0.374805 |
5foq | 2.3 | 2,016 | GC8 | A | 1543 | ic50 | = | 26 | nM | -7.585027 | BindingDB | IC50=26nM | P21836 | ACETYLCHOLINESTERASE | O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(C[NH+]2CCCCC2)cc1 | 394.322 | 3.5797 | 42.77 | 6 | 26 | 2 | 2 | 0.786775 |
5foq | 2.3 | 2,016 | GC8 | B | 1544 | ic50 | = | 26 | nM | -7.585027 | BindingDB | IC50=26nM | P21836 | ACETYLCHOLINESTERASE | O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(C[NH+]2CCCCC2)cc1 | 394.322 | 3.5797 | 42.77 | 6 | 26 | 2 | 2 | 0.786775 |
5fp0 | 2.35 | 2,016 | SZC | A | 1549 | ic50 | = | 0.017 | uM | -7.769551 | MOAD | ic50=0.017uM | P34913 | BIFUNCTIONAL EPOXIDE HYDROLASE 2 | O=S(=O)(NC1CCCC1)c1cccc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c12 | 409.433 | 4.4696 | 74.85 | 4 | 28 | 2 | 3 | 0.667701 |
5fp3 | 2.05 | 2,016 | YC8 | A | 1 | ic50 | = | 1.259 | uM | -5.899974 | MOAD | ic50=1.259uM | O15054 | HUMAN LYSINE-SPECIFIC DEMETHYLASE 6B, JMJD3 | O=C(CCCc1ccccc1)Nc1cnccc1C(=O)[O-] | 283.307 | 1.4065 | 82.12 | 6 | 21 | 1 | 4 | 0.868529 |
5fp3 | 2.05 | 2,016 | YC8 | B | 1 | ic50 | = | 1.259 | uM | -5.899974 | MOAD | ic50=1.259uM | O15054 | HUMAN LYSINE-SPECIFIC DEMETHYLASE 6B, JMJD3 | O=C(CCCc1ccccc1)Nc1cnccc1C(=O)[O-] | 283.307 | 1.4065 | 82.12 | 6 | 21 | 1 | 4 | 0.868529 |
5fp4 | 2.0 | 2,016 | YC8 | A | 1344 | ic50 | = | 0.251 | uM | -6.600326 | MOAD | ic50=0.251uM | Q6B0I6 | LYSINE-SPECIFIC DEMETHYLASE 4D | O=C(CCCc1ccccc1)Nc1cnccc1C(=O)[O-] | 283.307 | 1.4065 | 82.12 | 6 | 21 | 1 | 4 | 0.868529 |
5fp7 | 2.0 | 2,016 | YC8 | A | 1344 | ic50 | = | 251 | nM | -6.600326 | BindingDB | IC50=251nM | Q6B0I6 | LYSINE-SPECIFIC DEMETHYLASE 4D | O=C(CCCc1ccccc1)Nc1cnccc1C(=O)[O-] | 283.307 | 1.4065 | 82.12 | 6 | 21 | 1 | 4 | 0.868529 |
5fp9 | 2.0 | 2,016 | 4SV | A | 1342 | ic50 | = | 1.585 | uM | -5.799971 | MOAD | ic50=1.585uM | Q6B0I6 | HUMAN LYSINE-SPECIFIC DEMETHYLASE 4D JMJC DOMAIN-CONTAINING HISTONE DEMETHYLATION PROTEIN 3D, JUMONJI DOMAIN-CONTAINING PROTEIN 2D, JMJD2D | Nc1cnccc1C(=O)[O-] | 137.118 | -0.9727 | 79.04 | 1 | 10 | 1 | 4 | 0.539546 |
5fpf | 2.6 | 2,016 | 5ZI | A | 2112 | ic50 | = | 0.204174 | nM | -9.69 | BindingDB | IC50=0.204174nM | Q9H2K2,Q9H2K2 | TANKYRASE-2,TANKYRASE-2 | O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(C(=O)Nc2cccc3cccnc23)cc1 | 463.497 | 4.2949 | 116.84 | 6 | 35 | 3 | 5 | 0.347231 |
5fpf | 2.6 | 2,016 | 5ZI | B | 2112 | ic50 | = | 0.204174 | nM | -9.69 | BindingDB | IC50=0.204174nM | Q9H2K2,Q9H2K2 | TANKYRASE-2,TANKYRASE-2 | O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(C(=O)Nc2cccc3cccnc23)cc1 | 463.497 | 4.2949 | 116.84 | 6 | 35 | 3 | 5 | 0.347231 |
5fpg | 2.75 | 2,016 | Q28 | A | 2163 | ic50 | = | 0.1 | nM | -10 | BindingDB | IC50=0.100000nM | Q9H2K2 | TANKYRASE-2 | Cc1cccc2c(=O)[nH]c(CCC(=O)Nc3ccc(C(=O)Nc4cccc5cccnc45)cc3)nc12 | 477.524 | 4.60332 | 116.84 | 6 | 36 | 3 | 5 | 0.330377 |
5fpg | 2.75 | 2,016 | Q28 | B | 2163 | ic50 | = | 0.1 | nM | -10 | BindingDB | IC50=0.100000nM | Q9H2K2 | TANKYRASE-2 | Cc1cccc2c(=O)[nH]c(CCC(=O)Nc3ccc(C(=O)Nc4cccc5cccnc45)cc3)nc12 | 477.524 | 4.60332 | 116.84 | 6 | 36 | 3 | 5 | 0.330377 |
5fpu | 2.24 | 2,016 | K0I | A | 1756 | ki | = | 0.14 | uM | -6.853872 | MOAD | Ki=0.14uM | Q9UGL1 | LYSINE-SPECIFIC DEMETHYLASE 5B | O=C([O-])CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1 | 388.451 | 1.6957 | 94.07 | 6 | 29 | 1 | 7 | 0.686699 |
5fqd | 2.45 | 2,016 | LVY | B | 1438 | kd | = | 242 | nM | -6.616185 | MOAD | Kd=242.0nM | P48729,Q96SW2 | CASEIN KINASE I ISOFORM ALPHA,PROTEIN CEREBLON | Nc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O | 259.265 | 0.0298 | 92.5 | 1 | 19 | 2 | 4 | 0.549435 |
5fqd | 2.45 | 2,016 | LVY | E | 1438 | kd | = | 242 | nM | -6.616185 | MOAD | Kd=242.0nM | Q96SW2,P48729 | PROTEIN CEREBLON,CASEIN KINASE I ISOFORM ALPHA | Nc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O | 259.265 | 0.0298 | 92.5 | 1 | 19 | 2 | 4 | 0.549435 |
5fqk | 1.767 | 2,016 | 6NT | A | 301 | kd | = | 15.8 | uM | -4.801343 | MOAD | Kd=15.8uM | null | null | O=[N+]([O-])c1ccc2nn[nH]c2c1 | 164.124 | 0.8661 | 84.71 | 1 | 12 | 1 | 4 | 0.500052 |
5fqp | 1.88 | 2,016 | GQD | A | 1549 | ic50 | = | 19 | nM | -7.721246 | MOAD | ic50=19.0nM | P03372 | ESTROGEN RECEPTOR ALPHA | CC(C)C[N@H+]1[C@H](c2ccc(C=CC(=O)[O-])cc2)c2ccc(O)cc2C[C@H]1C | 365.473 | 1.7302 | 64.8 | 5 | 27 | 2 | 3 | 0.793435 |
5fqr | 1.88 | 2,016 | QHG | A | 1546 | ic50 | = | 26 | nM | -7.585027 | MOAD | ic50=26.0nM | P03372 | ESTROGEN RECEPTOR | CC(C)C[N@@H+]1CCc2cc(O)ccc2[C@H]1c1ccc(C=CC(=O)[O-])cc1 | 351.446 | 1.3417 | 64.8 | 5 | 26 | 2 | 3 | 0.799325 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.