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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3i3d | 2.2 | 2,010 | IPT | A | 2002 | ki | = | 10.3 | mM | -1.987163 | MOAD | Ki=10.3mM | P00722 | Beta-galactosidase | CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 238.305 | -1.0721 | 90.15 | 3 | 15 | 4 | 6 | 0.500348 |
3i3d | 2.2 | 2,010 | IPT | A | 2001 | ki | = | 10.3 | mM | -1.987163 | MOAD | Ki=10.3mM | P00722,P00722 | Beta-galactosidase,Beta-galactosidase | CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 238.305 | -1.0721 | 90.15 | 3 | 15 | 4 | 6 | 0.500348 |
3i4b | 2.3 | 2,010 | Z48 | B | 501 | ki | = | 7 | nM | -8.154902 | MOAD | Ki=7.0nM | P49841,P49841 | Glycogen synthase kinase-3 beta,Glycogen synthase kinase-3 beta | Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 | 413.481 | 3.98712 | 102.93 | 7 | 31 | 4 | 5 | 0.366892 |
3i4b | 2.3 | 2,010 | Z48 | A | 501 | ki | = | 7 | nM | -8.154902 | MOAD | Ki=7.0nM | P49841,P49841 | Glycogen synthase kinase-3 beta,Glycogen synthase kinase-3 beta | Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 | 413.481 | 3.98712 | 102.93 | 7 | 31 | 4 | 5 | 0.366892 |
3i4v | 2.0 | 2,010 | 3CE | A | 282 | ki | = | 0.7 | uM | -6.154902 | MOAD | Ki=0.7uM | P95607 | Catechol 1,2-dioxygenase | Oc1cccc(Cl)c1O | 144.557 | 1.7512 | 40.46 | 0 | 9 | 2 | 2 | 0.544969 |
3i4y | 1.85 | 2,010 | 35C | A | 1 | ki | = | 0.09 | uM | -7.045757 | MOAD | Ki=0.09uM | P95607 | Catechol 1,2-dioxygenase | Oc1cc(Cl)cc(Cl)c1O | 179.002 | 2.4046 | 40.46 | 0 | 10 | 2 | 2 | 0.599913 |
3i51 | 1.8 | 2,010 | 45C | A | 1 | ki | = | 0.02 | uM | -7.69897 | MOAD | Ki=0.02uM | P95607 | Catechol 1,2-dioxygenase | Oc1cc(Cl)c(Cl)cc1O | 179.002 | 2.4046 | 40.46 | 0 | 10 | 2 | 2 | 0.599913 |
3i5n | 2.0 | 2,010 | B2D | A | 1 | ic50 | = | 17 | nM | -7.769551 | MOAD | ic50=17.0nM | P08581 | Hepatocyte growth factor receptor | COc1cnc2c(NCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1 | 383.415 | 3.3552 | 90.12 | 5 | 29 | 1 | 8 | 0.497597 |
3i5z | 2.2 | 2,010 | Z48 | A | 401 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | P28482 | Mitogen-activated protein kinase 1 | Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 | 413.481 | 3.98712 | 102.93 | 7 | 31 | 4 | 5 | 0.366892 |
3i60 | 2.5 | 2,010 | E86 | A | 401 | ki | < | 2 | nM | -8.69897 | MOAD | Ki<2.0nM | P28482 | Mitogen-activated protein kinase 1 | Cc1cnc(Nc2ccccc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 | 447.926 | 4.64052 | 102.93 | 7 | 32 | 4 | 5 | 0.330234 |
3i65 | 2.0 | 2,009 | JZ8 | A | 1001 | ic50 | = | 0.047 | uM | -7.327902 | MOAD | ic50=0.047uM | Q08210 | Dihydroorotate dehydrogenase homolog, mitochondrial | Cc1cc(Nc2ccc3ccccc3c2)[n+]2[nH]cnc2n1 | 276.323 | 2.74862 | 57.7 | 2 | 21 | 2 | 3 | 0.553446 |
3i68 | 2.4 | 2,009 | J4Z | A | 1001 | ic50 | = | 0.056 | uM | -7.251812 | MOAD | ic50=0.056uM | Q08210 | Dihydroorotate dehydrogenase homolog, mitochondrial | Cc1cc(Nc2ccc3cc4ccccc4cc3c2)n2ncnc2n1 | 325.375 | 4.48272 | 55.11 | 2 | 25 | 1 | 5 | 0.486123 |
3i6o | 1.17 | 2,009 | GR6 | B | 301 | ki | = | 45 | pM | -10.346787 | MOAD | Ki=45.0pM | P03367,P03367 | Protease,Protease | COc1ccc2c(c1)OCC/C=C/CCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O | 630.76 | 3.6547 | 132.86 | 8 | 44 | 2 | 9 | 0.419614 |
3i6r | 2.5 | 2,009 | J5Z | A | 1001 | ic50 | = | 0.28 | uM | -6.552842 | MOAD | ic50=0.28uM | Q08210 | Dihydroorotate dehydrogenase homolog, mitochondrial | Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2ncnc2n1 | 293.252 | 3.19512 | 55.11 | 2 | 21 | 1 | 5 | 0.788057 |
3i73 | 2.4 | 2,010 | ADP | A | 589 | kd | = | 3.23 | uM | -5.490797 | MOAD | Kd=3.23uM | O57728 | A-TYPE ATP SYNTHASE CATALYTIC SUBUNIT A | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 424.179 | -3.642 | 241.09 | 6 | 27 | 3 | 15 | 0.378904 |
3i7b | 1.988 | 2,010 | BK1 | A | 701 | ic50 | = | 0.066 | uM | -7.180456 | MOAD | ic50=0.066uM | Q9BJF5 | Calmodulin-domain protein kinase 1 | CC(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21 | 317.396 | 3.7334 | 69.62 | 3 | 24 | 1 | 5 | 0.624794 |
3i7c | 1.98 | 2,010 | BK2 | A | 701 | ic50 | = | 0.018 | uM | -7.744727 | MOAD | ic50=0.018uM | Q9BJF5 | Calmodulin-domain protein kinase 1 | CC(C)(C)n1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21 | 317.396 | 3.9837 | 69.62 | 1 | 24 | 1 | 5 | 0.576208 |
3i7e | 1.7 | 2,009 | DJR | A | 100 | ki | = | 14 | pM | -10.853872 | MOAD | Ki=14.0pM | P03369,P03369 | HIV-1 protease,HIV-1 protease | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1 | 562.685 | 2.8017 | 123.63 | 12 | 39 | 2 | 8 | 0.404928 |
3i7g | 1.95 | 2,009 | 732 | A | 999 | ic50 | = | 430 | nM | -6.366532 | MOAD | ic50=430.0nM | P45452 | Collagenase 3 | CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(Cl)cc2)o1)C1CCCCC1 | 374.868 | 4.0247 | 71.34 | 5 | 26 | 2 | 3 | 0.829651 |
3i7i | 2.208 | 2,009 | 518 | A | 999 | ic50 | = | 620 | nM | -6.207608 | MOAD | ic50=620.0nM | P45452 | Collagenase 3 | CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)o1)C1CCCCC1 | 499.567 | 5.3698 | 113.58 | 7 | 37 | 3 | 5 | 0.316373 |
3i7s | 2.3 | 2,010 | PYR | A | 298 | kd | = | 0.0299 | mM | -4.524329 | MOAD | Kd=0.0299mM | P0A6L2,P0A6L2 | Dihydrodipicolinate synthase,Dihydrodipicolinate synthase | CC(=O)C(=O)[O-] | 87.054 | -1.6747 | 57.2 | 1 | 6 | 0 | 3 | 0.358965 |
3i7s | 2.3 | 2,010 | PYR | B | 302 | kd | = | 0.0299 | mM | -4.524329 | MOAD | Kd=0.0299mM | P0A6L2,P0A6L2 | Dihydrodipicolinate synthase,Dihydrodipicolinate synthase | CC(=O)C(=O)[O-] | 87.054 | -1.6747 | 57.2 | 1 | 6 | 0 | 3 | 0.358965 |
3i81 | 2.08 | 2,009 | EBI | A | 201 | ic50 | = | 13 | nM | -7.886057 | MOAD | ic50=13.0nM | P08069 | Insulin-like growth factor 1 receptor | C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1 | 461.505 | 3.6051 | 116.13 | 6 | 34 | 3 | 8 | 0.375757 |
3i8a | 2.41 | 2,010 | N22 | X | 219 | ki | = | 0.12 | uM | -6.920819 | MOAD | Ki=0.12uM | P0A017 | Dihydrofolate reductase | CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC | 312.373 | 1.8148 | 96.28 | 4 | 23 | 2 | 6 | 0.835931 |
3i8p | 1.9 | 2,010 | 840 | A | 501 | ic50 | = | 19 | nM | -7.721246 | MOAD | ic50=19.0nM | P0AAI5 | 3-oxoacyl-[acyl-carrier-protein] synthase 2 | C[C@@]12O[C@@]34C[C@@]13C[C@@]1(C=CC(=O)[C@@](C)(CCC(=O)Nc3c(O)ccc(C(=O)[O-])c3O)[C@H]14)[C@H]2O | 454.455 | 0.6238 | 156.22 | 5 | 33 | 4 | 8 | 0.471986 |
3i8t | 2.1 | 2,011 | GLC-GAL | B | 1-2 | kd | = | 600 | uM | -3.221849 | MOAD | Kd=600.0uM | Q8K419 | Galectin-4 | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
3i8v | 2.25 | 2,009 | 0MO | A | 1 | ic50 | = | 4,300 | nM | -5.366532 | BindingDB | IC50=4300nM,EC50=3300nM | P27815 | cAMP-specific 3',5'-cyclic phosphodiesterase 4A | CCCCOc1cc(C[C@@H]2CNC(=O)N2)ccc1OC | 278.352 | 2.098 | 59.59 | 7 | 20 | 2 | 3 | 0.750894 |
3i8v | 2.25 | 2,009 | 0MO | B | 2 | ic50 | = | 4,300 | nM | -5.366532 | BindingDB | IC50=4300nM,EC50=3300nM | P27815 | cAMP-specific 3',5'-cyclic phosphodiesterase 4A | CCCCOc1cc(C[C@@H]2CNC(=O)N2)ccc1OC | 278.352 | 2.098 | 59.59 | 7 | 20 | 2 | 3 | 0.750894 |
3i9g | 1.9 | 2,009 | S1P | L | 401 | kd | = | 1.1 | nM | -8.958607 | MOAD | Kd=1.1nM | null | null | CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])COP(=O)([O-])[O-] | 378.47 | 2.0604 | 120.29 | 17 | 25 | 2 | 5 | 0.227956 |
3ia6 | 2.31 | 2,009 | UNT | A | 1 | ic50 | = | 0.003 | uM | -8.522879 | MOAD | ic50=0.003uM | P37231 | Peroxisome proliferator-activated receptor gamma | Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)[O-])n2nccn2)cc1 | 415.473 | 2.95052 | 96.87 | 9 | 31 | 0 | 7 | 0.416931 |
3ia6 | 2.31 | 2,009 | UNT | B | 2 | ic50 | = | 0.003 | uM | -8.522879 | MOAD | ic50=0.003uM | P37231 | Peroxisome proliferator-activated receptor gamma | Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)[O-])n2nccn2)cc1 | 415.473 | 2.95052 | 96.87 | 9 | 31 | 0 | 7 | 0.416931 |
3iai | 2.2 | 2,009 | AZM | D | 263 | kd | = | 20 | nM | -7.69897 | BindingDB | Ki=25nM,IC50=1520nM,Kd=20nM | Q16790 | Carbonic anhydrase 9 | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 222.251 | -0.8561 | 115.04 | 2 | 13 | 2 | 6 | 0.631859 |
3iai | 2.2 | 2,009 | AZM | A | 263 | kd | = | 20 | nM | -7.69897 | BindingDB | Ki=25nM,IC50=1520nM,Kd=20nM | Q16790 | Carbonic anhydrase 9 | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 222.251 | -0.8561 | 115.04 | 2 | 13 | 2 | 6 | 0.631859 |
3iai | 2.2 | 2,009 | AZM | B | 263 | kd | = | 20 | nM | -7.69897 | BindingDB | Ki=25nM,IC50=1520nM,Kd=20nM | Q16790 | Carbonic anhydrase 9 | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 222.251 | -0.8561 | 115.04 | 2 | 13 | 2 | 6 | 0.631859 |
3iai | 2.2 | 2,009 | AZM | C | 263 | kd | = | 20 | nM | -7.69897 | BindingDB | Ki=25nM,IC50=1520nM,Kd=20nM | Q16790 | Carbonic anhydrase 9 | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 222.251 | -0.8561 | 115.04 | 2 | 13 | 2 | 6 | 0.631859 |
3iak | 2.8 | 2,009 | EV1 | A | 415 | ic50 | = | 1,400 | nM | -5.853872 | BindingDB | IC50=1400nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC | 339.391 | 3.86 | 49.81 | 6 | 25 | 0 | 5 | 0.682418 |
3iaw | 1.61 | 2,011 | 2NC | A | 204 | kd | = | 1.57 | uM | -5.8041 | MOAD | Kd=1.57uM | P03369 | [Gly51;Aib51'] 'covalent dimer' HIV-1 protease | CCCC[C@@H](C[NH2+][C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC | 772.006 | -4.636 | 332.16 | 29 | 54 | 12 | 8 | 0.019604 |
3iaz | 2.0 | 2,009 | AIN | A | 1202 | kd | = | 330 | uM | -3.481486 | MOAD | Kd=330.0uM | P24627 | Lactotransferrin | CC(=O)Oc1ccccc1C(=O)[O-] | 179.151 | -0.0246 | 66.43 | 2 | 13 | 0 | 4 | 0.472171 |
3ib1 | 2.2 | 2,009 | IMN | A | 701 | kd | = | 260 | uM | -3.585027 | MOAD | Kd=260.0uM | P24627 | Lactotransferrin | COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1 | 356.785 | 2.59262 | 71.36 | 4 | 25 | 0 | 5 | 0.72001 |
3ib2 | 2.29 | 2,009 | IBP | A | 3960 | kd | = | 480 | uM | -3.318759 | MOAD | Kd=480.0uM | P24627 | Lactotransferrin | CC(C)Cc1ccc([C@H](C)C(=O)[O-])cc1 | 205.277 | 1.7385 | 40.13 | 4 | 15 | 0 | 2 | 0.750779 |
3ibi | 1.93 | 2,009 | BOW | A | 300 | ki | = | 2.6 | nM | -8.585027 | MOAD | Ki=2.6nM | P00918 | Carbonic anhydrase 2 | CCCCCCCCOS(N)(=O)=O | 209.311 | 1.567 | 69.39 | 8 | 13 | 1 | 3 | 0.616757 |
3ibl | 1.55 | 2,009 | O59 | A | 300 | ki | = | 14.6 | nM | -7.835647 | MOAD | Ki=14.6nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)OCCCCCCCCOS(N)(=O)=O | 304.39 | -0.2328 | 138.78 | 11 | 18 | 2 | 6 | 0.50524 |
3ibn | 2.2 | 2,009 | O60 | A | 300 | ki | = | 24.5 | nM | -7.610834 | MOAD | Ki=24.5nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)OCCCCCCCCCCOS(N)(=O)=O | 332.444 | 0.5474 | 138.78 | 13 | 20 | 2 | 6 | 0.472034 |
3ibu | 1.41 | 2,009 | O48 | A | 300 | ki | = | 0.7 | nM | -9.154902 | MOAD | Ki=0.7nM | P00918 | Carbonic anhydrase 2 | CCCCCCCCCCOS(N)(=O)=O | 237.365 | 2.3472 | 69.39 | 10 | 15 | 1 | 3 | 0.592855 |
3id8 | 2.4 | 2,010 | MRK | A | 501 | kd | = | 360 | nM | -6.443697 | BindingDB | EC50=67.11nM,Kd=360nM | P35557 | Glucokinase | Cn1ccnc1Sc1cc(C(=O)Nc2nccs2)c(N)cc1F | 349.416 | 3.0014 | 85.83 | 4 | 23 | 2 | 7 | 0.70732 |
3idp | 2.7 | 2,009 | L1E | B | 1 | ki | = | 1 | nM | -9 | BindingDB | Ki=1nM,IC50=2nM | P15056,P15056 | B-Raf proto-oncogene serine/threonine-protein kinase,B-Raf proto-oncogene serine/threonine-protein kinase | Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ncnc2nc[nH]c12 | 478.947 | 6.41212 | 104.3 | 5 | 35 | 3 | 7 | 0.262622 |
3idp | 2.7 | 2,009 | L1E | A | 2 | ki | = | 1 | nM | -9 | BindingDB | Ki=1nM,IC50=2nM | P15056,P15056 | B-Raf proto-oncogene serine/threonine-protein kinase,B-Raf proto-oncogene serine/threonine-protein kinase | Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ncnc2nc[nH]c12 | 478.947 | 6.41212 | 104.3 | 5 | 35 | 3 | 7 | 0.262622 |
3ie3 | 1.8 | 2,009 | N11 | A | 211 | kd | = | 0.21 | uM | -6.677781 | MOAD | Kd=0.21uM | P09211,P09211 | Glutathione S-transferase P,Glutathione S-transferase P | O=[N+]([O-])c1ccc(SCCCCCCO)c2nonc12 | 297.336 | 2.7758 | 102.29 | 8 | 20 | 1 | 7 | 0.345643 |
3ie3 | 1.8 | 2,009 | N11 | B | 211 | kd | = | 0.21 | uM | -6.677781 | MOAD | Kd=0.21uM | P09211,P09211 | Glutathione S-transferase P,Glutathione S-transferase P | O=[N+]([O-])c1ccc(SCCCCCCO)c2nonc12 | 297.336 | 2.7758 | 102.29 | 8 | 20 | 1 | 7 | 0.345643 |
3iej | 2.18 | 2,009 | 599 | B | 221 | ic50 | = | 0.22 | uM | -6.657577 | MOAD | ic50=0.22uM | P25774 | Cathepsin S | O=C(CO)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCC[NH+]2CCOCC2)C1 | 554.498 | 2.4389 | 72.03 | 6 | 38 | 2 | 5 | 0.459772 |
3iej | 2.18 | 2,009 | 599 | A | 221 | ic50 | = | 0.22 | uM | -6.657577 | MOAD | ic50=0.22uM | P25774 | Cathepsin S | O=C(CO)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCC[NH+]2CCOCC2)C1 | 554.498 | 2.4389 | 72.03 | 6 | 38 | 2 | 5 | 0.459772 |
3ieo | 2.0 | 2,010 | AMJ | A | 300 | ki | = | 331 | nM | -6.480172 | MOAD | Ki=331.0nM | P00918 | Carbonic anhydrase 2 | COC[C@H](NC(C)=O)C(=O)NCc1ccccc1 | 250.298 | 0.4539 | 67.43 | 6 | 18 | 2 | 3 | 0.770192 |
3ies | 2.0 | 2,010 | M24 | A | 552 | kd | ~ | 120 | pM | -9.920819 | MOAD | Kd~120.0pM | P08659 | Luciferin 4-monooxygenase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OC(=O)c2cccc(-c3noc(-c4ccccc4F)n3)c2)[C@@H](O)[C@H]1O | 612.447 | 1.2258 | 233.89 | 8 | 43 | 3 | 16 | 0.20902 |
3ig6 | 1.83 | 2,009 | 438 | D | 401 | ic50 | = | 0.025 | uM | -7.60206 | MOAD | ic50=0.025uM | P00749,P00749,P00749,P00749 | Urokinase-type plasminogen activator,Urokinase-type plasminogen activator,Urokinase-type plasminogen activator,Urokinase-type plasminogen activator | CN(C)c1ccc(C(=O)[O-])c(Oc2nc(Oc3cccc(-c4cccc(C[NH3+])c4)c3)c(F)c(N3CC[C@@H]([NH+](C)C)C3)c2F)c1 | 604.678 | 2.506 | 110.04 | 10 | 44 | 2 | 7 | 0.28641 |
3ig6 | 1.83 | 2,009 | 438 | B | 400 | ic50 | = | 0.025 | uM | -7.60206 | MOAD | ic50=0.025uM | P00749,P00749,P00749,P00749 | Urokinase-type plasminogen activator,Urokinase-type plasminogen activator,Urokinase-type plasminogen activator,Urokinase-type plasminogen activator | CN(C)c1ccc(C(=O)[O-])c(Oc2nc(Oc3cccc(-c4cccc(C[NH3+])c4)c3)c(F)c(N3CC[C@@H]([NH+](C)C)C3)c2F)c1 | 604.678 | 2.506 | 110.04 | 10 | 44 | 2 | 7 | 0.28641 |
3ig7 | 1.8 | 2,009 | EFP | A | 999 | ic50 | = | 9 | nM | -8.045757 | MOAD | ic50=9.0nM | P24941 | Cell division protein kinase 2 | COc1ccc(CC(=O)Nc2cn([C@H]3C[C@@H](NC(C)=O)C3)cn2)cc1 | 342.399 | 1.9125 | 85.25 | 6 | 25 | 2 | 5 | 0.839697 |
3igb | 2.238 | 2,009 | 454 | A | 1 | ic50 | = | 38 | uM | -4.420216 | MOAD | ic50=38.0uM | P56817 | Beta-secretase 1 | NC1=[NH+]C(c2ccccc2)(c2ccccc2)C2=[NH+]CCCN12 | 292.386 | -1.4761 | 57.2 | 2 | 22 | 3 | 2 | 0.632542 |
3igg | 1.8 | 2,009 | EFQ | A | 999 | ic50 | = | 95 | nM | -7.022276 | MOAD | ic50=95.0nM | P24941 | Cell division protein kinase 2 | COc1ccc(CC(=O)Nc2cn([C@H]3C[C@@H](O)C3)cn2)cc1 | 301.346 | 1.7687 | 76.38 | 5 | 22 | 2 | 5 | 0.882182 |
3igp | 1.65 | 2,010 | DT7 | A | 263 | ki | = | 32.8 | nM | -7.484126 | MOAD | Ki=32.8nM | P00918 | Carbonic anhydrase 2 | COc1cc2c(cc1OC)CN(S(N)(=O)=O)CC2 | 272.326 | 0.2654 | 81.86 | 3 | 18 | 1 | 4 | 0.855709 |
3igp | 1.65 | 2,010 | DT7 | A | 264 | ki | = | 32.8 | nM | -7.484126 | MOAD | Ki=32.8nM | P00918 | Carbonic anhydrase 2 | COc1cc2c(cc1OC)CN(S(N)(=O)=O)CC2 | 272.326 | 0.2654 | 81.86 | 3 | 18 | 1 | 4 | 0.855709 |
3ihz | 1.67 | 2,010 | FK5 | A | 501 | ic50 | = | 160 | nM | -6.79588 | MOAD | ic50=160.0nM | A5K8X6,A5K8X6 | 70 kDa peptidylprolyl isomerase, putative,70 kDa peptidylprolyl isomerase, putative | C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC | 804.031 | 4.639 | 178.36 | 7 | 57 | 3 | 12 | 0.184956 |
3ii4 | 2.42 | 2,010 | 3II | A | 465 | ki | = | 865 | nM | -6.062984 | MOAD | Ki=865.0nM | P9WHH9,P9WHH9 | Dihydrolipoyl dehydrogenase,Dihydrolipoyl dehydrogenase | COc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCc2ccc(Cl)cc2Cl)CN3c2ccccc2)c(OC)c1 | 625.553 | 4.6506 | 91.42 | 9 | 43 | 1 | 6 | 0.372617 |
3ii4 | 2.42 | 2,010 | 3II | B | 465 | ki | = | 865 | nM | -6.062984 | MOAD | Ki=865.0nM | P9WHH9,P9WHH9 | Dihydrolipoyl dehydrogenase,Dihydrolipoyl dehydrogenase | COc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCc2ccc(Cl)cc2Cl)CN3c2ccccc2)c(OC)c1 | 625.553 | 4.6506 | 91.42 | 9 | 43 | 1 | 6 | 0.372617 |
3ii5 | 2.79 | 2,009 | 831 | A | 1 | ic50 | = | 24 | nM | -7.619789 | BindingDB | IC50=24nM | P15056,P15056 | B-Raf proto-oncogene serine/threonine-protein kinase,B-Raf proto-oncogene serine/threonine-protein kinase | C[NH+](C)Cc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1 | 516.547 | 4.9789 | 63.73 | 6 | 38 | 2 | 4 | 0.334783 |
3ii5 | 2.79 | 2,009 | 831 | B | 1 | ic50 | = | 24 | nM | -7.619789 | BindingDB | IC50=24nM | P15056,P15056 | B-Raf proto-oncogene serine/threonine-protein kinase,B-Raf proto-oncogene serine/threonine-protein kinase | C[NH+](C)Cc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1 | 516.547 | 4.9789 | 63.73 | 6 | 38 | 2 | 4 | 0.334783 |
3ijg | 1.7 | 2,010 | AVR | C | 200 | kd | = | 54 | uM | -4.267606 | MOAD | Kd=54.0uM | P14174,P14174 | Macrophage migration inhibitory factor,Macrophage migration inhibitory factor | CC(C)c1nn2ccccc2c1C(=O)[C@@H](C)[NH3+] | 232.307 | 1.2708 | 62.01 | 3 | 17 | 1 | 3 | 0.809995 |
3ijh | 2.1 | 2,009 | KO2 | C | 214 | kd | = | 100 | uM | -4 | MOAD | Kd=100.0uM | null | null | C=CCO[C@@]1(C(=O)[O-])O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)[C@@H]1O | 293.248 | -4.5301 | 159.74 | 6 | 20 | 5 | 9 | 0.303801 |
3ijh | 2.1 | 2,009 | KO2 | B | 214 | kd | = | 100 | uM | -4 | MOAD | Kd=100.0uM | null | null | C=CCO[C@@]1(C(=O)[O-])O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)[C@@H]1O | 293.248 | -4.5301 | 159.74 | 6 | 20 | 5 | 9 | 0.303801 |
3ijz | 2.21 | 2,010 | 15C | A | 468 | ki | = | 6,000 | nM | -5.221849 | BindingDB | Ki=6000nM | P00469 | Thymidylate synthase | CC(=O)c1ccc(N2C(=O)c3cccc(C)c3C2=O)cc1 | 279.295 | 2.99822 | 54.45 | 2 | 21 | 0 | 3 | 0.626955 |
3ik0 | 2.1 | 2,010 | 7C1 | A | 500 | ki | = | 9,000 | nM | -5.045757 | BindingDB | Ki=9000nM | P00469 | Thymidylate synthase | Cc1cccc2c1C(=O)N(c1ccc(C(N)=[NH2+])cc1)C2=O | 280.307 | 0.26002 | 88.99 | 2 | 21 | 2 | 2 | 0.469604 |
3ik1 | 2.25 | 2,010 | 20C | A | 490 | ki | = | 14,000 | nM | -4.853872 | BindingDB | Ki=14000nM | P00469 | Thymidylate synthase | Cc1cccc2c1C(=O)N(c1ccc(C(=O)[O-])c(O)c1)C2=O | 296.258 | 0.86472 | 97.74 | 2 | 22 | 1 | 5 | 0.828976 |
3ik3 | 1.9 | 2,009 | 0LI | B | 2 | ic50 | = | 2 | nM | -8.69897 | MOAD | ic50=2.0nM | P00520,P00520 | Proto-oncogene tyrosine-protein kinase ABL1,Proto-oncogene tyrosine-protein kinase ABL1 | Cc1ccc(C(=O)Nc2ccc(C[NH+]3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 | 533.578 | 3.03892 | 66.97 | 4 | 39 | 2 | 5 | 0.396158 |
3ik3 | 1.9 | 2,009 | 0LI | A | 1 | ic50 | = | 2 | nM | -8.69897 | MOAD | ic50=2.0nM | P00520,P00520 | Proto-oncogene tyrosine-protein kinase ABL1,Proto-oncogene tyrosine-protein kinase ABL1 | Cc1ccc(C(=O)Nc2ccc(C[NH+]3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 | 533.578 | 3.03892 | 66.97 | 4 | 39 | 2 | 5 | 0.396158 |
3ikd | 2.0 | 2,009 | J9Z | B | 502 | ki | = | 179 | nM | -6.747147 | BindingDB | IC50=180nM,Ki=179nM | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | O=C(N[C@@H](COP(=O)([O-])[O-])Cc1ccccc1)c1cc2ccccc2s1 | 389.369 | 2.0877 | 101.52 | 7 | 26 | 1 | 6 | 0.623698 |
3ikd | 2.0 | 2,009 | J9Z | A | 501 | ki | = | 179 | nM | -6.747147 | BindingDB | IC50=180nM,Ki=179nM | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | O=C(N[C@@H](COP(=O)([O-])[O-])Cc1ccccc1)c1cc2ccccc2s1 | 389.369 | 2.0877 | 101.52 | 7 | 26 | 1 | 6 | 0.623698 |
3ikf | 2.07 | 2,009 | 717 | A | 202 | kd | = | 135,000 | nM | -3.869666 | BindingDB | Kd=135000nM | Q63T71,Q63T71 | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase | OCc1cn2ccsc2n1 | 154.194 | 0.8881 | 37.53 | 1 | 10 | 1 | 4 | 0.661935 |
3ikf | 2.07 | 2,009 | 717 | A | 163 | kd | = | 135,000 | nM | -3.869666 | BindingDB | Kd=135000nM | Q63T71,Q63T71 | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase | OCc1cn2ccsc2n1 | 154.194 | 0.8881 | 37.53 | 1 | 10 | 1 | 4 | 0.661935 |
3ikf | 2.07 | 2,009 | 717 | B | 202 | kd | = | 135,000 | nM | -3.869666 | BindingDB | Kd=135000nM | Q63T71,Q63T71 | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase | OCc1cn2ccsc2n1 | 154.194 | 0.8881 | 37.53 | 1 | 10 | 1 | 4 | 0.661935 |
3il5 | 2.6 | 2,009 | B82 | A | 401 | ic50 | = | 1,600 | nM | -5.79588 | BindingDB | IC50=1600nM | Q820T1,Q820T1,Q820T1 | 3-oxoacyl-[acyl-carrier-protein] synthase 3,3-oxoacyl-[acyl-carrier-protein] synthase 3,3-oxoacyl-[acyl-carrier-protein] synthase 3 | CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)[O-])ccc1Br | 454.322 | 2.0954 | 106.61 | 7 | 27 | 1 | 5 | 0.689867 |
3il5 | 2.6 | 2,009 | B82 | B | 401 | ic50 | = | 1,600 | nM | -5.79588 | BindingDB | IC50=1600nM | Q820T1,Q820T1 | 3-oxoacyl-[acyl-carrier-protein] synthase 3,3-oxoacyl-[acyl-carrier-protein] synthase 3 | CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)[O-])ccc1Br | 454.322 | 2.0954 | 106.61 | 7 | 27 | 1 | 5 | 0.689867 |
3il5 | 2.6 | 2,009 | B82 | C | 401 | ic50 | = | 1,600 | nM | -5.79588 | BindingDB | IC50=1600nM | Q820T1,Q820T1,Q820T1 | 3-oxoacyl-[acyl-carrier-protein] synthase 3,3-oxoacyl-[acyl-carrier-protein] synthase 3,3-oxoacyl-[acyl-carrier-protein] synthase 3 | CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)[O-])ccc1Br | 454.322 | 2.0954 | 106.61 | 7 | 27 | 1 | 5 | 0.689867 |
3il5 | 2.6 | 2,009 | B82 | D | 401 | ic50 | = | 1,600 | nM | -5.79588 | BindingDB | IC50=1600nM | Q820T1,Q820T1 | 3-oxoacyl-[acyl-carrier-protein] synthase 3,3-oxoacyl-[acyl-carrier-protein] synthase 3 | CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)[O-])ccc1Br | 454.322 | 2.0954 | 106.61 | 7 | 27 | 1 | 5 | 0.689867 |
3il6 | 2.5 | 2,009 | B83 | A | 401 | ic50 | = | 0.27 | uM | -6.568636 | MOAD | ic50=0.27uM | Q820T1 | 3-oxoacyl-[acyl-carrier-protein] synthase 3 | C[C@@H]1C[C@H](C)CN(c2ccc(C(=O)Nc3ccccc3C(=O)[O-])cc2Oc2ccccc2)C1 | 443.523 | 4.577 | 81.7 | 6 | 33 | 1 | 5 | 0.603231 |
3ilq | 2.05 | 2,010 | 1O2 | C | 286 | kd | = | 6.2 | uM | -5.207608 | MOAD | Kd=6.2uM | P11609,P01887 | T-cell surface glycoprotein CD1d1,Beta-2 microglobulin | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC | 757.103 | 8.7767 | 151.98 | 36 | 53 | 4 | 10 | 0.027741 |
3ilz | 1.85 | 2,010 | B72 | A | 1 | kd | = | 0.44 | nM | -9.356547 | BindingDB | Kd=0.44nM,Ki=1.09nM,EC50=45nM | P10827 | Thyroid hormone receptor, alpha isoform 1 variant | Cc1cc(OCC(=O)[O-])cc(C)c1Cc1ccc(O)c(C(C)C)c1 | 327.4 | 2.85194 | 69.59 | 6 | 24 | 1 | 4 | 0.885547 |
3imc | 1.6 | 2,009 | BZ3 | A | 702 | kd | = | 1,100 | uM | -2.958607 | MOAD | Kd=1100.0uM | P9WIL5 | Pantothenate synthetase | COc1ccc2[nH]ccc2c1 | 147.177 | 2.1765 | 25.02 | 1 | 11 | 1 | 1 | 0.656605 |
3imc | 1.6 | 2,009 | BZ3 | B | 701 | kd | = | 1,100 | uM | -2.958607 | MOAD | Kd=1100.0uM | P9WIL5 | Pantothenate synthetase | COc1ccc2[nH]ccc2c1 | 147.177 | 2.1765 | 25.02 | 1 | 11 | 1 | 1 | 0.656605 |
3imd | 2.0 | 2,009 | FYQ | B | 1 | kd | = | 0.000002 | M | -5.748188 | MOAD | Ka=560000.0M^-1 | P62993 | Growth factor receptor-bound protein 2 | CNC(=O)C[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O | 556.469 | -4.2153 | 288.99 | 16 | 38 | 6 | 10 | 0.10663 |
3imd | 2.0 | 2,009 | FYQ | A | 1 | kd | = | 0.000002 | M | -5.748188 | MOAD | Ka=560000.0M^-1 | P62993 | Growth factor receptor-bound protein 2 | CNC(=O)C[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O | 556.469 | -4.2153 | 288.99 | 16 | 38 | 6 | 10 | 0.10663 |
3ime | 2.39 | 2,009 | BZ2 | A | 301 | kd | = | 1,000 | uM | -3 | MOAD | Kd=1000.0uM | P9WIL5 | Pantothenate synthetase | O=C([O-])c1cc2ccccc2o1 | 161.136 | 0.7963 | 53.27 | 1 | 12 | 0 | 3 | 0.621025 |
3ime | 2.39 | 2,009 | BZ2 | B | 302 | kd | = | 1,000 | uM | -3 | MOAD | Kd=1000.0uM | P9WIL5 | Pantothenate synthetase | O=C([O-])c1cc2ccccc2o1 | 161.136 | 0.7963 | 53.27 | 1 | 12 | 0 | 3 | 0.621025 |
3img | 1.8 | 2,009 | BZ2 | B | 302 | kd | = | 1,000,000 | nM | -3 | BindingDB | Kd=1000000nM | P9WIL5 | Pantothenate synthetase | O=C([O-])c1cc2ccccc2o1 | 161.136 | 0.7963 | 53.27 | 1 | 12 | 0 | 3 | 0.621025 |
3img | 1.8 | 2,009 | BZ3 | B | 402 | kd | = | 1,100,000 | nM | -2.958607 | BindingDB | Kd=1100000nM | P9WIL5 | Pantothenate synthetase | COc1ccc2[nH]ccc2c1 | 147.177 | 2.1765 | 25.02 | 1 | 11 | 1 | 1 | 0.656605 |
3img | 1.8 | 2,009 | BZ2 | A | 301 | kd | = | 1,000,000 | nM | -3 | BindingDB | Kd=1000000nM | P9WIL5 | Pantothenate synthetase | O=C([O-])c1cc2ccccc2o1 | 161.136 | 0.7963 | 53.27 | 1 | 12 | 0 | 3 | 0.621025 |
3img | 1.8 | 2,009 | BZ3 | A | 401 | kd | = | 1,100,000 | nM | -2.958607 | BindingDB | Kd=1100000nM | P9WIL5 | Pantothenate synthetase | COc1ccc2[nH]ccc2c1 | 147.177 | 2.1765 | 25.02 | 1 | 11 | 1 | 1 | 0.656605 |
3imj | 2.02 | 2,009 | AYI | A | 1 | kd | = | 0 | M | -6.322219 | MOAD | Ka=2100000.0M^-1 | P62993 | Growth factor receptor-bound protein 2 | CC[C@H](C)[C@H](NC(=O)[C@H]1[C@H](C(=O)NC)[C@@H]1c1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CC(N)=O)C(N)=O | 539.482 | -2.6539 | 245.9 | 13 | 37 | 5 | 9 | 0.163968 |
3imj | 2.02 | 2,009 | AYI | B | 1 | kd | = | 0 | M | -6.322219 | MOAD | Ka=2100000.0M^-1 | P62993 | Growth factor receptor-bound protein 2 | CC[C@H](C)[C@H](NC(=O)[C@H]1[C@H](C(=O)NC)[C@@H]1c1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CC(N)=O)C(N)=O | 539.482 | -2.6539 | 245.9 | 13 | 37 | 5 | 9 | 0.163968 |
3imy | 2.55 | 2,009 | B72 | A | 462 | kd | = | 0.1 | nM | -10 | BindingDB | Kd=0.1nM,Ki=0.32nM,EC50=2.82nM | P10828 | Thyroid hormone receptor beta | Cc1cc(OCC(=O)[O-])cc(C)c1Cc1ccc(O)c(C(C)C)c1 | 327.4 | 2.85194 | 69.59 | 6 | 24 | 1 | 4 | 0.885547 |
3in3 | 2.0 | 2,010 | 472 | A | 1 | ic50 | = | 0.06 | uM | -7.221849 | MOAD | ic50=0.06uM | P56817 | Beta-secretase 1 | CN1C(=O)[C@@](c2ccncc2)(c2cccc(-c3cccnc3)c2)[NH+]=C1N | 344.398 | 0.2545 | 86.08 | 3 | 26 | 2 | 4 | 0.713372 |
3in4 | 2.3 | 2,010 | BX2 | A | 1 | ic50 | = | 0.04 | uM | -7.39794 | MOAD | ic50=0.04uM | P56817 | Beta-secretase 1 | CCc1cc([C@]2(c3cccc(-c4cncnc4)c3)[NH+]=C(N)N(C)C2=O)cc(CC)n1 | 401.494 | 0.7743 | 98.97 | 5 | 30 | 2 | 5 | 0.658135 |
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