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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5xkm | 2.16 | 2,017 | 87R | E | 2003 | ic50 | = | 24 | nM | -7.619789 | MOAD | ic50=24.0nM | O00408,O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase,cGMP-dependent 3',5'-cyclic phosphodiesterase | CC[C@@H](NC(=O)c1cnn2cc(C)cnc12)c1ccc(OC(F)(F)F)cc1 | 378.354 | 3.81742 | 68.52 | 5 | 27 | 1 | 5 | 0.732968 |
5xkm | 2.16 | 2,017 | 87R | F | 2003 | ic50 | = | 24 | nM | -7.619789 | MOAD | ic50=24.0nM | O00408,O00408,O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase,cGMP-dependent 3',5'-cyclic phosphodiesterase,cGMP-dependent 3',5'-cyclic phosphodiesterase | CC[C@@H](NC(=O)c1cnn2cc(C)cnc12)c1ccc(OC(F)(F)F)cc1 | 378.354 | 3.81742 | 68.52 | 5 | 27 | 1 | 5 | 0.732968 |
5xkr | 1.38 | 2,017 | BZE | A | 201 | kd | = | 7 | uM | -5.154902 | MOAD | Kd=7.0uM | A0QY90,A0QY90 | CMP/dCMP deaminase, zinc-binding protein,CMP/dCMP deaminase, zinc-binding protein | Nc1nc(N)nc(-c2ccccc2)n1 | 187.206 | 0.703 | 90.71 | 1 | 14 | 2 | 5 | 0.685396 |
5xkr | 1.38 | 2,017 | BZE | B | 201 | kd | = | 7 | uM | -5.154902 | MOAD | Kd=7.0uM | A0QY90,A0QY90,A0QY90 | CMP/dCMP deaminase, zinc-binding protein,CMP/dCMP deaminase, zinc-binding protein,CMP/dCMP deaminase, zinc-binding protein | Nc1nc(N)nc(-c2ccccc2)n1 | 187.206 | 0.703 | 90.71 | 1 | 14 | 2 | 5 | 0.685396 |
5xkr | 1.38 | 2,017 | BZE | C | 202 | kd | = | 7 | uM | -5.154902 | MOAD | Kd=7.0uM | A0QY90,A0QY90,A0QY90 | CMP/dCMP deaminase, zinc-binding protein,CMP/dCMP deaminase, zinc-binding protein,CMP/dCMP deaminase, zinc-binding protein | Nc1nc(N)nc(-c2ccccc2)n1 | 187.206 | 0.703 | 90.71 | 1 | 14 | 2 | 5 | 0.685396 |
5xkr | 1.38 | 2,017 | BZE | D | 202 | kd | = | 7 | uM | -5.154902 | MOAD | Kd=7.0uM | A0QY90,A0QY90 | CMP/dCMP deaminase, zinc-binding protein,CMP/dCMP deaminase, zinc-binding protein | Nc1nc(N)nc(-c2ccccc2)n1 | 187.206 | 0.703 | 90.71 | 1 | 14 | 2 | 5 | 0.685396 |
5xmx | 2.0 | 2,018 | 89L | A | 900 | kd | = | 57 | nM | -7.244125 | BindingDB | EC50=37nM,Kd=57nM | Q03181 | Peroxisome proliferator-activated receptor delta | C/C(=C\COc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)cc1)CCC(=O)[O-] | 432.496 | 4.074 | 82.81 | 10 | 32 | 0 | 5 | 0.451091 |
5xmx | 2.0 | 2,018 | 89L | B | 900 | kd | = | 57 | nM | -7.244125 | BindingDB | EC50=37nM,Kd=57nM | Q03181 | Peroxisome proliferator-activated receptor delta | C/C(=C\COc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)cc1)CCC(=O)[O-] | 432.496 | 4.074 | 82.81 | 10 | 32 | 0 | 5 | 0.451091 |
5xpi | 2.2 | 2,018 | 8C3 | A | 301 | kd | = | 5.2 | uM | -5.283997 | MOAD | Kd=5.2uM | Q96T88 | E3 ubiquitin-protein ligase UHRF1 | CC[NH+](CC)CCCNC(=O)Cn1nc(C)n2c(cc3sccc32)c1=O | 376.506 | 0.45012 | 72.84 | 8 | 26 | 2 | 6 | 0.560901 |
5xpl | 2.05 | 2,018 | 8C9 | A | 501 | ic50 | = | 20 | nM | -7.69897 | MOAD | ic50=20.0nM | P13053 | Vitamin D3 receptor | C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)[C@@H](CCCC)CCC(=O)c4ccc(O)cc4)CC[C@@H]23)C[C@H]1O | 534.781 | 7.9386 | 77.76 | 10 | 39 | 3 | 4 | 0.210289 |
5xpm | 2.2 | 2,018 | 8C0 | A | 501 | ic50 | = | 23 | nM | -7.638272 | MOAD | ic50=23.0nM | P13053 | Vitamin D3 receptor | C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)[C@@H](CCCC)CC[C@H](OC)c4ccc(O)cc4)CC[C@@H]23)C[C@H]1O | 550.824 | 8.4434 | 69.92 | 11 | 40 | 3 | 4 | 0.24182 |
5xpn | 1.96 | 2,018 | 8BO | A | 501 | ic50 | = | 102 | nM | -6.9914 | MOAD | ic50=102.0nM | P13053 | Vitamin D3 receptor | C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCC[C@H](OC)c4ccc(O)cc4)CC[C@@H]23)C[C@H]1O | 494.716 | 7.0271 | 69.92 | 8 | 36 | 3 | 4 | 0.339459 |
5xpn | 1.96 | 2,018 | 9RO | A | 502 | ic50 | = | 102 | nM | -6.9914 | MOAD | ic50=102.0nM | P13053 | Vitamin D3 receptor | C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCC[C@@H](OC)c4ccc(O)cc4)CC[C@@H]23)C[C@H]1O | 494.716 | 7.0271 | 69.92 | 8 | 36 | 3 | 4 | 0.339459 |
5xpo | 2.28 | 2,018 | 8BL | A | 501 | ic50 | = | 84 | nM | -7.075721 | MOAD | ic50=84.0nM | P13053 | Vitamin D3 receptor | C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCCC(=O)c4ccc(O)cc4)CC[C@@H]23)C[C@H]1O | 478.673 | 6.5223 | 77.76 | 7 | 35 | 3 | 4 | 0.307806 |
5xqd | 1.6 | 2,018 | 8CF | A | 301 | ic50 | = | 37 | nM | -7.431798 | BindingDB | IC50=37nM | P07900 | Heat shock protein HSP 90-alpha | CCC(=O)Nc1onc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1 | 388.807 | 4.4303 | 104.82 | 5 | 27 | 3 | 6 | 0.59677 |
5xqe | 1.699 | 2,018 | 8CO | A | 301 | ic50 | = | 38 | nM | -7.420216 | BindingDB | IC50=38nM | P07900 | Heat shock protein HSP 90-alpha | COc1ccc(-c2c(-c3cc(Cl)c(O)cc3O)noc2NC(=O)C(C)C)cc1 | 402.834 | 4.6763 | 104.82 | 5 | 28 | 3 | 6 | 0.572075 |
5xqw | 2.2 | 2,018 | 8EU | H | 301 | kd | = | 1.6 | nM | -8.79588 | MOAD | Kd=1.6nM | null | null | CC[P@@](=O)([O-])OCc1ccc([N+](=O)[O-])cc1 | 244.163 | 1.6847 | 92.5 | 5 | 16 | 0 | 5 | 0.445983 |
5xqx | 2.3 | 2,017 | 8CC | A | 402 | ic50 | = | 410 | nM | -6.387216 | BindingDB | IC50=410nM | P49336 | Cyclin-dependent kinase 8 | CNC(=O)c1cc(-c2ccncc2)c[nH]1 | 201.229 | 1.4363 | 57.78 | 2 | 15 | 2 | 2 | 0.771909 |
5xr5 | 1.6 | 2,018 | 8CR | A | 301 | ic50 | = | 42 | nM | -7.376751 | BindingDB | IC50=42nM | P07900 | Heat shock protein HSP 90-alpha | COc1ccc(-c2c(-c3cc(Cl)c(O)cc3O)noc2NC(=O)C(C)(C)C)cc1 | 416.861 | 5.0664 | 104.82 | 4 | 29 | 3 | 6 | 0.548227 |
5xr9 | 1.501 | 2,018 | 8CU | A | 301 | ic50 | = | 44 | nM | -7.356547 | BindingDB | IC50=44nM | P07900 | Heat shock protein HSP 90-alpha | COc1ccc(-c2c(-c3cc(Br)c(O)cc3O)noc2NC(C)=O)cc1 | 419.231 | 4.1493 | 104.82 | 4 | 26 | 3 | 6 | 0.587079 |
5xrb | 1.65 | 2,018 | 8DU | A | 301 | ic50 | = | 53 | nM | -7.275724 | BindingDB | IC50=53nM | P07900 | Heat shock protein HSP 90-alpha | COc1ccc(-c2c(-c3cc(Cl)c(O)cc3O)noc2NC(=O)C2CC2)cc1 | 400.818 | 4.4303 | 104.82 | 5 | 28 | 3 | 6 | 0.584761 |
5xs2 | 2.04 | 2,017 | 8D6 | A | 402 | ic50 | = | 5 | nM | -8.30103 | BindingDB | IC50=5nM | P49336 | Cyclin-dependent kinase 8 | NC(=O)c1[nH]cc(-c2ccncc2)c1Cl | 221.647 | 1.829 | 71.77 | 2 | 15 | 2 | 2 | 0.812214 |
5xsj | 2.202 | 2,017 | XYP | X | 500 | kd | = | 368 | nM | -6.434152 | MOAD | Kd=368.0nM | A6LW07 | Periplasmic binding protein/LacI transcriptional regulator | O[C@@H]1[C@@H](O)[C@H](O)OC[C@H]1O | 150.13 | -2.5823 | 90.15 | 0 | 10 | 4 | 5 | 0.30425 |
5xsr | 2.3 | 2,018 | 8EC | A | 401 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | P09874 | Poly [ADP-ribose] polymerase 1 | NC(=O)c1cc(F)cc2[nH]c(-c3cc4c(s3)C[NH2+]CC4)nc12 | 317.369 | 1.1489 | 88.38 | 2 | 22 | 3 | 3 | 0.661799 |
5xst | 2.3 | 2,018 | 8E6 | A | 401 | ic50 | = | 27 | nM | -7.568636 | MOAD | ic50=27.0nM | P09874 | Poly [ADP-ribose] polymerase 1 | NC(=O)c1cc(F)cc2[nH]c(-c3cc4c(s3)CC[NH2+]C4)nc12 | 317.369 | 1.1489 | 88.38 | 2 | 22 | 3 | 3 | 0.661799 |
5xsu | 2.4 | 2,018 | 8E3 | A | 407 | kd | = | 180 | nM | -6.744727 | MOAD | Kd=180.0nM | P09874,P09874 | Poly [ADP-ribose] polymerase 1,Poly [ADP-ribose] polymerase 1 | NC(=O)c1cc(F)cc2[nH]c(-c3cc4c(o3)C[NH2+]CC4)nc12 | 301.301 | 0.6804 | 101.52 | 2 | 22 | 3 | 3 | 0.64841 |
5xsu | 2.4 | 2,018 | 8E3 | B | 407 | kd | = | 180 | nM | -6.744727 | MOAD | Kd=180.0nM | P09874,P09874 | Poly [ADP-ribose] polymerase 1,Poly [ADP-ribose] polymerase 1 | NC(=O)c1cc(F)cc2[nH]c(-c3cc4c(o3)C[NH2+]CC4)nc12 | 301.301 | 0.6804 | 101.52 | 2 | 22 | 3 | 3 | 0.64841 |
5xsu | 2.4 | 2,018 | 8E3 | C | 403 | kd | = | 180 | nM | -6.744727 | MOAD | Kd=180.0nM | P09874,P09874 | Poly [ADP-ribose] polymerase 1,Poly [ADP-ribose] polymerase 1 | NC(=O)c1cc(F)cc2[nH]c(-c3cc4c(o3)C[NH2+]CC4)nc12 | 301.301 | 0.6804 | 101.52 | 2 | 22 | 3 | 3 | 0.64841 |
5xsu | 2.4 | 2,018 | 8E3 | D | 403 | kd | = | 180 | nM | -6.744727 | MOAD | Kd=180.0nM | P09874,P09874 | Poly [ADP-ribose] polymerase 1,Poly [ADP-ribose] polymerase 1 | NC(=O)c1cc(F)cc2[nH]c(-c3cc4c(o3)C[NH2+]CC4)nc12 | 301.301 | 0.6804 | 101.52 | 2 | 22 | 3 | 3 | 0.64841 |
5xuj | 2.44 | 2,018 | 8G6 | A | 803 | ic50 | <= | 10,000 | nM | -5 | BindingDB | IC50=<10000nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Cc1cc2nccc(-c3ccc(Cl)cc3)n2n1 | 243.697 | 3.35812 | 30.19 | 1 | 17 | 0 | 3 | 0.656111 |
5xv7 | 2.32 | 2,018 | EMH | A | 705 | ic50 | = | 11 | nM | -7.958607 | MOAD | ic50=11.0nM | Q96SB4 | serine-arginine (SR) protein kinase 1 | CCc1cc2c(cc1N1CCC([NH+]3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O | 483.636 | 3.35618 | 73.56 | 3 | 36 | 2 | 4 | 0.599322 |
5xva | 1.847 | 2,018 | 8FU | A | 601 | ki | = | 0.051 | uM | -7.29243 | MOAD | Ki=0.051uM | O96013 | Serine/threonine-protein kinase PAK 4 | Cc1cc(Nc2nc(C(=O)N3CC[NH2+][C@H](C)C3)nc3ccc(Cl)cc23)n[nH]1 | 386.867 | 1.46602 | 103.41 | 3 | 27 | 3 | 5 | 0.632009 |
5xvf | 2.655 | 2,018 | 8FR | A | 601 | kd | = | 156 | nM | -6.806875 | BindingDB | Kd=156nM,Ki=710nM | O96013 | Serine/threonine-protein kinase PAK 4 | Cn1cnc(Nc2nc(N3CCC([NH3+])CC3)nc3ccc(Cl)cc23)c1 | 358.857 | 1.971 | 86.51 | 3 | 25 | 2 | 6 | 0.747144 |
5xvg | 2.1 | 2,018 | 8FX | A | 601 | ki | = | 0.009 | uM | -8.045757 | MOAD | Ki=0.009uM | O96013 | Serine/threonine-protein kinase PAK 4 | C[C@@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CC[NH2+]1 | 412.905 | 2.035 | 103.41 | 4 | 29 | 3 | 5 | 0.607992 |
5xvk | 1.88 | 2,017 | 8GC | A | 302 | ic50 | = | 9 | uM | -5.045757 | MOAD | ic50=9.0uM | O55239 | Nicotinamide N-methyltransferase | C[n+]1cccc(C(N)=O)c1 | 137.162 | -0.39 | 46.97 | 1 | 10 | 1 | 1 | 0.526349 |
5xvk | 1.88 | 2,017 | 8GC | B | 302 | ic50 | = | 9 | uM | -5.045757 | MOAD | ic50=9.0uM | O55239 | Nicotinamide N-methyltransferase | C[n+]1cccc(C(N)=O)c1 | 137.162 | -0.39 | 46.97 | 1 | 10 | 1 | 1 | 0.526349 |
5xvq | 2.29 | 2,017 | 8GC | A | 302 | ic50 | = | 9 | uM | -5.045757 | MOAD | ic50=9.0uM | F7ERX8 | Nicotinamide N-methyltransferase (NNMT) | C[n+]1cccc(C(N)=O)c1 | 137.162 | -0.39 | 46.97 | 1 | 10 | 1 | 1 | 0.526349 |
5xvq | 2.29 | 2,017 | 8GC | B | 302 | ic50 | = | 9 | uM | -5.045757 | MOAD | ic50=9.0uM | F7ERX8 | Nicotinamide N-methyltransferase (NNMT) | C[n+]1cccc(C(N)=O)c1 | 137.162 | -0.39 | 46.97 | 1 | 10 | 1 | 1 | 0.526349 |
5xxh | 1.62 | 2,018 | E0D | A | 1201 | ic50 | = | 6.8 | uM | -5.167491 | MOAD | ic50=6.8uM | Q92793 | CREB-binding protein | CC(=O)c1cn(CC(=O)N2CCC[C@H](C(=O)[O-])C2)c2ccccc12 | 327.36 | 0.8324 | 82.44 | 4 | 24 | 0 | 5 | 0.779003 |
5xyx | 2.61 | 2,018 | FTZ | A | 401 | ic50 | = | 14,445 | nM | -4.840282 | BindingDB | IC50=14445nM | Q16539 | Mitogen-activated protein kinase 14 | Fc1cccc(Cl)c1CNc1nc(-c2ccco2)n[nH]1 | 292.701 | 3.4693 | 66.74 | 4 | 20 | 2 | 4 | 0.772498 |
5xyy | 1.7 | 2,018 | P0F | A | 401 | ic50 | = | 9.221 | uM | -5.035222 | MOAD | ic50=9.221uM | Q16539 | Mitogen-activated protein kinase 14 | Oc1cccc(-c2nnc(NCc3c(F)cccc3Cl)[nH]2)c1 | 318.739 | 3.5819 | 73.83 | 4 | 22 | 3 | 4 | 0.687119 |
5xzf | 2.1 | 2,018 | 8J0 | A | 501 | ic50 | = | 0.24 | nM | -9.619789 | MOAD | ic50=0.24nM | P13053 | Vitamin D3 receptor | C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@@H](O)[C@]45C[C@H]6C[C@H](C[C@H](C6)C4)C5)CC[C@@H]23)C[C@@H](O)C[C@@H]1O | 518.782 | 6.7343 | 60.69 | 4 | 38 | 3 | 3 | 0.361522 |
5xzh | 2.0 | 2,018 | 8J3 | A | 501 | ic50 | = | 3.13 | nM | -8.504456 | MOAD | ic50=3.13nM | P13053 | Vitamin D3 receptor | C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@H](O)[C@]45C[C@H]6C[C@H](C[C@H](C6)C4)C5)CC[C@@H]23)C[C@@H](O)C[C@@H]1O | 518.782 | 6.7343 | 60.69 | 4 | 38 | 3 | 3 | 0.361522 |
5y0f | 1.54 | 2,018 | 8JO | A | 200 | ki | = | 0.21 | uM | -6.677781 | MOAD | Ki=0.21uM | P15090 | Fatty acid-binding protein, adipocyte | COc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)[O-])c2)c2ccccc12 | 374.369 | 2.1518 | 95.53 | 5 | 26 | 1 | 5 | 0.738291 |
5y0g | 1.542 | 2,018 | 8JL | A | 200 | ki | = | 0.2 | uM | -6.69897 | MOAD | Ki=0.2uM | P15090 | Fatty acid-binding protein, adipocyte | COc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2F)c2ccccc12 | 374.369 | 2.1518 | 95.53 | 5 | 26 | 1 | 5 | 0.738291 |
5y0v | 2.423 | 2,018 | BER | A | 701 | ki | = | 12 | uM | -4.920819 | MOAD | Ki=12.0uM | Q06GJ0 | Beta-hexosaminidase | COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 | 336.367 | 3.0963 | 40.8 | 2 | 25 | 0 | 4 | 0.674491 |
5y0x | 1.604 | 2,018 | 8JR | A | 200 | ki | = | 7.75 | uM | -5.110698 | MOAD | Ki=7.75uM | P15090 | Fatty acid-binding protein, adipocyte | COc1ccc(S(=O)(=O)Nc2cccc(C(=O)[O-])c2F)c2ccccc12 | 374.369 | 2.1518 | 95.53 | 5 | 26 | 1 | 5 | 0.738291 |
5y0z | 2.0 | 2,018 | 8K9 | A | 502 | ic50 | = | 0.46 | uM | -6.337242 | MOAD | ic50=0.46uM | Q8IXJ6 | NAD-dependent protein deacetylase sirtuin-2 | CCC(C)(C)c1ccc(OC[C@H](O)C[N@@H+]2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c(C(C)(C)CC)c1 | 481.701 | 3.6654 | 55.9 | 9 | 35 | 2 | 4 | 0.574737 |
5y0z | 2.0 | 2,018 | 8K9 | B | 502 | ic50 | = | 0.46 | uM | -6.337242 | MOAD | ic50=0.46uM | Q8IXJ6,Q8IXJ6 | NAD-dependent protein deacetylase sirtuin-2,NAD-dependent protein deacetylase sirtuin-2 | CCC(C)(C)c1ccc(OC[C@H](O)C[N@@H+]2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c(C(C)(C)CC)c1 | 481.701 | 3.6654 | 55.9 | 9 | 35 | 2 | 4 | 0.574737 |
5y12 | 1.75 | 2,018 | 8JX | A | 201 | ki | = | 0.59 | uM | -6.229148 | MOAD | Ki=0.59uM | P15090 | Fatty acid-binding protein, adipocyte | COc1ccc(S(=O)(=O)NCCCCC(=O)[O-])c2ccccc12 | 336.389 | 1.0469 | 95.53 | 8 | 23 | 1 | 5 | 0.726977 |
5y13 | 1.75 | 2,018 | 8K0 | A | 201 | ki | = | 1.16 | uM | -5.935542 | MOAD | Ki=1.16uM | P15090 | Fatty acid-binding protein, adipocyte | O=C([O-])CCCCNS(=O)(=O)c1ccc(Br)c2ccccc12 | 385.259 | 1.8008 | 86.3 | 7 | 22 | 1 | 4 | 0.736859 |
5y1b | 2.207 | 2,018 | 8KL | A | 703 | ki | = | 8.5 | uM | -5.070581 | MOAD | Ki=8.5uM | Q06GJ0 | Beta-hexosaminidase | COc1ccc2cc3[n+](cc2c1OCCC[n+]1cccc2ccccc21)CCc1cc2c(cc1-3)OCO2 | 492.575 | 4.9975 | 44.68 | 6 | 37 | 0 | 4 | 0.247322 |
5y1y | 1.912 | 2,017 | HNQ | A | 201 | ic50 | = | 0.98 | uM | -6.008774 | MOAD | ic50=0.98uM | O60885 | Bromodomain-containing protein 4 | O=[N+]([O-])c1ccc(O)c2ncccc12 | 190.158 | 1.8486 | 76.26 | 1 | 14 | 1 | 4 | 0.549467 |
5y2f | 2.53 | 2,018 | 8L9 | A | 402 | ec50 | = | 5,700 | nM | -5.244125 | BindingDB | EC50=5700nM | Q8N6T7 | NAD-dependent protein deacetylase sirtuin-6 | Cc1cc(F)c(Br)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1C(=O)[O-] | 611.274 | 4.16852 | 132.47 | 7 | 34 | 2 | 6 | 0.412575 |
5y2i | 1.917 | 2,018 | 8KX | B | 301 | ki | = | 3,910 | nM | -5.407823 | BindingDB | IC50=13100nM,Ki=3910nM | P18669 | Phosphoglycerate mutase 1 | O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)Nc1ccc(C(F)(F)F)cc1)c(O)c2O | 463.389 | 3.6928 | 120.77 | 3 | 32 | 3 | 6 | 0.398728 |
5y2o | 1.801 | 2,017 | 8N6 | A | 501 | ec50 | = | 3,470 | nM | -5.459671 | BindingDB | EC50=3470nM | P37231 | Peroxisome proliferator-activated receptor gamma | CCc1ccc(CCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc1 | 356.447 | 3.1596 | 68.29 | 7 | 25 | 1 | 5 | 0.825254 |
5y2q | 2.363 | 2,018 | 8L3 | A | 301 | ki | = | 72 | nM | -7.142668 | BindingDB | Ki=72nM,IC50=106nM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | Clc1ccc(CC2(COc3cccnc3)CC[NH2+]CC2)cc1Cl | 352.285 | 3.3535 | 38.73 | 5 | 23 | 1 | 2 | 0.896341 |
5y2q | 2.363 | 2,018 | 8L3 | B | 301 | ki | = | 72 | nM | -7.142668 | BindingDB | Ki=72nM,IC50=106nM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | Clc1ccc(CC2(COc3cccnc3)CC[NH2+]CC2)cc1Cl | 352.285 | 3.3535 | 38.73 | 5 | 23 | 1 | 2 | 0.896341 |
5y2q | 2.363 | 2,018 | 8L3 | C | 301 | ki | = | 72 | nM | -7.142668 | BindingDB | Ki=72nM,IC50=106nM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | Clc1ccc(CC2(COc3cccnc3)CC[NH2+]CC2)cc1Cl | 352.285 | 3.3535 | 38.73 | 5 | 23 | 1 | 2 | 0.896341 |
5y2q | 2.363 | 2,018 | 8L3 | D | 302 | ki | = | 72 | nM | -7.142668 | BindingDB | Ki=72nM,IC50=106nM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | Clc1ccc(CC2(COc3cccnc3)CC[NH2+]CC2)cc1Cl | 352.285 | 3.3535 | 38.73 | 5 | 23 | 1 | 2 | 0.896341 |
5y2q | 2.363 | 2,018 | 8L3 | D | 301 | ki | = | 72 | nM | -7.142668 | BindingDB | Ki=72nM,IC50=106nM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | Clc1ccc(CC2(COc3cccnc3)CC[NH2+]CC2)cc1Cl | 352.285 | 3.3535 | 38.73 | 5 | 23 | 1 | 2 | 0.896341 |
5y2u | 1.98 | 2,018 | AZN | B | 302 | ic50 | = | 2,300 | nM | -5.638272 | BindingDB | IC50=2300nM | P18669 | Phosphoglycerate mutase 1 | O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O | 319.27 | 0.7773 | 131.8 | 1 | 22 | 2 | 7 | 0.499981 |
5y2u | 1.98 | 2,018 | AZN | C | 301 | ic50 | = | 2,300 | nM | -5.638272 | BindingDB | IC50=2300nM | P18669 | Phosphoglycerate mutase 1 | O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O | 319.27 | 0.7773 | 131.8 | 1 | 22 | 2 | 7 | 0.499981 |
5y2w | 2.2 | 2,017 | PGA | A | 401 | kd | = | 0.43 | mM | -3.366532 | MOAD | Kd=0.43mM | P73862 | Rubisco operon transcriptional regulator | O=C([O-])COP(=O)([O-])[O-] | 153.006 | -3.4184 | 112.55 | 3 | 9 | 0 | 6 | 0.389879 |
5y3n | 2.4 | 2,017 | 8MF | A | 601 | ic50 | = | 0.079 | uM | -7.102373 | MOAD | ic50=0.079uM | Q12931 | Heat shock protein 75 kDa, mitochondrial | Nc1nc(Cl)c2cnn(Cc3cc4c(cc3Br)OCO4)c2n1 | 382.605 | 2.6014 | 88.08 | 2 | 22 | 1 | 7 | 0.68549 |
5y3o | 2.7 | 2,017 | 8M9 | A | 601 | ic50 | = | 138 | nM | -6.860121 | BindingDB | IC50=138nM | Q12931 | Heat shock protein 75 kDa, mitochondrial | COc1c(C)cnc(Cn2ncc3c(Cl)nc(N)nc32)c1C | 318.768 | 2.13064 | 91.74 | 3 | 22 | 1 | 7 | 0.743725 |
5y5n | 2.3 | 2,017 | 8NO | A | 1002 | ic50 | = | 1,000 | nM | -6 | BindingDB | IC50=1000nM | Q8IXJ6 | NAD-dependent protein deacetylase sirtuin-2 | NC(=O)c1ccccc1Nc1cccc(OCCc2ccccc2)c1 | 332.403 | 4.1506 | 64.35 | 7 | 25 | 2 | 3 | 0.682935 |
5y5t | 1.8 | 2,018 | 8OR | A | 701 | ic50 | = | 211 | nM | -6.675718 | MOAD | ic50=211.0nM | P43405 | Tyrosine-protein kinase SYK | CS(=O)(=O)c1ccc(Nc2nc(N[C@H]3CCCC[C@@H]3[NH3+])nc3cc[nH]c(=O)c23)cc1 | 429.526 | 1.4302 | 144.48 | 5 | 30 | 4 | 7 | 0.480001 |
5y6d | 2.1 | 2,018 | 8PL | A | 304 | ic50 | = | 54.8 | nM | -7.261219 | MOAD | ic50=54.8nM | Q9K2N0,Q9K2N0 | Beta-lactamase class B VIM-2,Beta-lactamase class B VIM-2 | C[C@H](CS)C(=O)N[C@@H](C(=O)[O-])c1ccc(F)cc1 | 270.305 | 0.2988 | 69.23 | 5 | 18 | 2 | 4 | 0.756053 |
5y6d | 2.1 | 2,018 | 8PL | B | 303 | ic50 | = | 54.8 | nM | -7.261219 | MOAD | ic50=54.8nM | Q9K2N0,Q9K2N0 | Beta-lactamase class B VIM-2,Beta-lactamase class B VIM-2 | C[C@H](CS)C(=O)N[C@@H](C(=O)[O-])c1ccc(F)cc1 | 270.305 | 0.2988 | 69.23 | 5 | 18 | 2 | 4 | 0.756053 |
5y6d | 2.1 | 2,018 | 8PL | C | 303 | ic50 | = | 54.8 | nM | -7.261219 | MOAD | ic50=54.8nM | Q9K2N0,Q9K2N0 | Beta-lactamase class B VIM-2,Beta-lactamase class B VIM-2 | C[C@H](CS)C(=O)N[C@@H](C(=O)[O-])c1ccc(F)cc1 | 270.305 | 0.2988 | 69.23 | 5 | 18 | 2 | 4 | 0.756053 |
5y6d | 2.1 | 2,018 | 8PL | D | 303 | ic50 | = | 54.8 | nM | -7.261219 | MOAD | ic50=54.8nM | Q9K2N0,Q9K2N0 | Beta-lactamase class B VIM-2,Beta-lactamase class B VIM-2 | C[C@H](CS)C(=O)N[C@@H](C(=O)[O-])c1ccc(F)cc1 | 270.305 | 0.2988 | 69.23 | 5 | 18 | 2 | 4 | 0.756053 |
5y6e | 1.8 | 2,018 | 8PO | A | 304 | ic50 | = | 13.7 | nM | -7.863279 | MOAD | ic50=13.7nM | Q9K2N0 | Beta-lactamase class B VIM-2 | C[C@H](CS)C(=O)N[C@@H](C(=O)[O-])c1ccc(O)cc1 | 268.314 | -0.1347 | 89.46 | 5 | 18 | 3 | 5 | 0.648701 |
5y6e | 1.8 | 2,018 | 8PO | B | 304 | ic50 | = | 13.7 | nM | -7.863279 | MOAD | ic50=13.7nM | Q9K2N0 | Beta-lactamase class B VIM-2 | C[C@H](CS)C(=O)N[C@@H](C(=O)[O-])c1ccc(O)cc1 | 268.314 | -0.1347 | 89.46 | 5 | 18 | 3 | 5 | 0.648701 |
5y7k | 2.512 | 2,019 | 8VU | A | 801 | ic50 | = | 0.9 | nM | -9.045757 | BindingDB | IC50=0.9nM | P27487 | Dipeptidyl peptidase 4 | CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F | 402.437 | 0.7891 | 86.28 | 6 | 28 | 2 | 3 | 0.690156 |
5y7k | 2.512 | 2,019 | 8VU | B | 801 | ic50 | = | 0.9 | nM | -9.045757 | BindingDB | IC50=0.9nM | P27487 | Dipeptidyl peptidase 4 | CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F | 402.437 | 0.7891 | 86.28 | 6 | 28 | 2 | 3 | 0.690156 |
5y7k | 2.512 | 2,019 | 8VU | C | 801 | ic50 | = | 0.9 | nM | -9.045757 | BindingDB | IC50=0.9nM | P27487 | Dipeptidyl peptidase 4 | CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F | 402.437 | 0.7891 | 86.28 | 6 | 28 | 2 | 3 | 0.690156 |
5y7k | 2.512 | 2,019 | 8VU | D | 801 | ic50 | = | 0.9 | nM | -9.045757 | BindingDB | IC50=0.9nM | P27487 | Dipeptidyl peptidase 4 | CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F | 402.437 | 0.7891 | 86.28 | 6 | 28 | 2 | 3 | 0.690156 |
5y80 | 2.5 | 2,018 | IRE | A | 402 | kd | = | 1.62 | nM | -8.790485 | MOAD | Kd=1.62nM | O14976 | Cyclin-G-associated kinase | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCOCC1 | 447.918 | 2.8585 | 69.94 | 8 | 31 | 2 | 6 | 0.517424 |
5y80 | 2.5 | 2,018 | IRE | A | 401 | kd | = | 1.62 | nM | -8.790485 | MOAD | Kd=1.62nM | O14976 | Cyclin-G-associated kinase | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCOCC1 | 447.918 | 2.8585 | 69.94 | 8 | 31 | 2 | 6 | 0.517424 |
5y86 | 1.9 | 2,018 | HRM | A | 601 | ic50 | = | 0.8 | uM | -6.09691 | MOAD | ic50=0.8uM | O43781 | Dual specificity tyrosine-phosphorylation-regulated kinase 3 | COc1ccc2c(c1)[nH]c1c(C)nccc12 | 212.252 | 3.03312 | 37.91 | 1 | 16 | 1 | 2 | 0.672864 |
5y8c | 1.42 | 2,018 | 8P9 | A | 203 | ic50 | = | 0.16 | uM | -6.79588 | MOAD | ic50=0.16uM | O60885 | Bromodomain-containing protein 4 | COc1cc2onc(C)c2cc1NS(=O)(=O)c1cc(Cl)ccc1OC | 382.825 | 3.60762 | 90.66 | 5 | 25 | 1 | 6 | 0.72445 |
5y8t | 2.0 | 2,017 | HC4 | A | 301 | kd | = | 6.2 | uM | -5.207608 | MOAD | Kd=6.2uM | E0TW95 | Transcriptional regulator | O=C([O-])/C=C/c1ccc(O)cc1 | 163.152 | 0.1553 | 60.36 | 2 | 12 | 1 | 3 | 0.631328 |
5y8t | 2.0 | 2,017 | HC4 | B | 301 | kd | = | 6.2 | uM | -5.207608 | MOAD | Kd=6.2uM | E0TW95,E0TW95 | Transcriptional regulator,Transcriptional regulator | O=C([O-])/C=C/c1ccc(O)cc1 | 163.152 | 0.1553 | 60.36 | 2 | 12 | 1 | 3 | 0.631328 |
5y8w | 1.76 | 2,018 | 8PU | A | 201 | ic50 | = | 0.23 | uM | -6.638272 | MOAD | ic50=0.23uM | O60885 | Bromodomain-containing protein 4 | COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(C)noc2cc1O | 413.249 | 3.41372 | 101.66 | 4 | 24 | 2 | 6 | 0.636044 |
5y8y | 1.87 | 2,018 | 8PX | A | 206 | kd | = | 82 | nM | -7.086186 | MOAD | Kd=82.0nM | O60885 | Bromodomain-containing protein 4 | COc1cc2onc(C)c2cc1NS(=O)(=O)c1cc(Br)ccc1OC | 427.276 | 3.71672 | 90.66 | 5 | 25 | 1 | 6 | 0.66775 |
5y8z | 1.84 | 2,018 | 8Q3 | A | 201 | ic50 | = | 0.62 | uM | -6.207608 | MOAD | ic50=0.62uM | O60885 | Bromodomain-containing protein 4 | COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(C)noc2cc1C | 411.277 | 4.01654 | 81.43 | 4 | 24 | 1 | 5 | 0.701627 |
5y93 | 1.62 | 2,018 | 8Q9 | A | 201 | ic50 | = | 2.27 | uM | -5.643974 | MOAD | ic50=2.27uM | O60885 | Bromodomain-containing protein 4 | COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(C)noc2cc1OCC(=O)NCC[NH+]1CCOCC1 | 584.469 | 1.11822 | 133.43 | 10 | 36 | 3 | 8 | 0.323151 |
5y94 | 2.0 | 2,018 | 8QC | A | 201 | kd | = | 164 | nM | -6.785156 | MOAD | Kd=164.0nM | O60885 | Bromodomain-containing protein 4 | CNc1cc2onc(C)c2cc1NS(=O)(=O)c1cc(Br)ccc1OC | 426.292 | 3.74982 | 93.46 | 5 | 25 | 2 | 6 | 0.645717 |
5y9l | 2.15 | 2,017 | 8R3 | A | 301 | ic50 | = | 1.9 | uM | -5.721246 | MOAD | ic50=1.9uM | P49862 | Kallikrein-7 | COc1ccc(Cl)cc1C[C@@H]1CNC(=NN(C)C)CN(CC(=O)Nc2cccc(C(=O)[O-])c2)C1=O | 500.963 | 0.8164 | 126.4 | 8 | 35 | 2 | 7 | 0.513595 |
5ya5 | 1.89 | 2,018 | 6TD | A | 1401 | ic50 | = | 0.19 | uM | -6.721246 | MOAD | ic50=0.19uM | P08581 | Hepatocyte growth factor receptor | COc1ccc(Cc2nnc3sc(-c4cc5ccccc5[nH]4)nn23)cc1 | 361.43 | 3.9335 | 68.1 | 4 | 26 | 1 | 6 | 0.526505 |
5yak | 2.3 | 2,018 | YOF | A | 502 | kd | = | 1.5 | uM | -5.823909 | MOAD | Kd=1.5uM | Q6PHW0,Q6PHW0 | Iodotyrosine deiodinase 1,Iodotyrosine deiodinase 1 | [NH3+][C@@H](Cc1ccc(O)c(F)c1)C(=O)[O-] | 199.181 | -1.5658 | 88 | 3 | 14 | 2 | 3 | 0.616328 |
5yak | 2.3 | 2,018 | YOF | B | 502 | kd | = | 1.5 | uM | -5.823909 | MOAD | Kd=1.5uM | Q6PHW0,Q6PHW0 | Iodotyrosine deiodinase 1,Iodotyrosine deiodinase 1 | [NH3+][C@@H](Cc1ccc(O)c(F)c1)C(=O)[O-] | 199.181 | -1.5658 | 88 | 3 | 14 | 2 | 3 | 0.616328 |
5yak | 2.3 | 2,018 | YOF | C | 502 | kd | = | 1.5 | uM | -5.823909 | MOAD | Kd=1.5uM | Q6PHW0,Q6PHW0 | Iodotyrosine deiodinase 1,Iodotyrosine deiodinase 1 | [NH3+][C@@H](Cc1ccc(O)c(F)c1)C(=O)[O-] | 199.181 | -1.5658 | 88 | 3 | 14 | 2 | 3 | 0.616328 |
5yak | 2.3 | 2,018 | YOF | D | 502 | kd | = | 1.5 | uM | -5.823909 | MOAD | Kd=1.5uM | Q6PHW0,Q6PHW0 | Iodotyrosine deiodinase 1,Iodotyrosine deiodinase 1 | [NH3+][C@@H](Cc1ccc(O)c(F)c1)C(=O)[O-] | 199.181 | -1.5658 | 88 | 3 | 14 | 2 | 3 | 0.616328 |
5yak | 2.3 | 2,018 | YOF | E | 502 | kd | = | 1.5 | uM | -5.823909 | MOAD | Kd=1.5uM | Q6PHW0,Q6PHW0 | Iodotyrosine deiodinase 1,Iodotyrosine deiodinase 1 | [NH3+][C@@H](Cc1ccc(O)c(F)c1)C(=O)[O-] | 199.181 | -1.5658 | 88 | 3 | 14 | 2 | 3 | 0.616328 |
5yak | 2.3 | 2,018 | YOF | F | 502 | kd | = | 1.5 | uM | -5.823909 | MOAD | Kd=1.5uM | Q6PHW0,Q6PHW0 | Iodotyrosine deiodinase 1,Iodotyrosine deiodinase 1 | [NH3+][C@@H](Cc1ccc(O)c(F)c1)C(=O)[O-] | 199.181 | -1.5658 | 88 | 3 | 14 | 2 | 3 | 0.616328 |
5yas | 2.2 | 1,999 | FAC | A | 300 | ki | = | 0.55 | mM | -3.259637 | MOAD | Ki=0.55mM | P52704 | PROTEIN (HYDROXYNITRILE LYASE) | OC(O)(C(F)(F)F)C(F)(F)F | 184.035 | 0.7919 | 40.46 | 0 | 11 | 2 | 2 | 0.431253 |
5ybf | 1.5 | 2,018 | 8SR | A | 902 | kd | = | 543 | nM | -6.2652 | MOAD | Kd=543.0nM | P42262,P42262 | Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2 | Cc1cc(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C(N)=O)CCCC2 | 386.399 | 2.88822 | 90.01 | 4 | 26 | 2 | 5 | 0.846652 |
5ybf | 1.5 | 2,018 | 8SR | C | 805 | kd | = | 543 | nM | -6.2652 | MOAD | Kd=543.0nM | P42262,P42262 | Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2 | Cc1cc(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C(N)=O)CCCC2 | 386.399 | 2.88822 | 90.01 | 4 | 26 | 2 | 5 | 0.846652 |
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