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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4rxe | 2.5 | 2,015 | 3YQ | B | 4001 | ic50 | = | 230 | nM | -6.638272 | MOAD | ic50=230.0nM | Q86C09,Q86C09 | Farnesyl pyrophosphate synthase,Farnesyl pyrophosphate synthase | Cc1cccnc1NC(P(=O)([O-])[O-])P(=O)([O-])[O-] | 278.097 | -2.08708 | 151.3 | 4 | 17 | 1 | 8 | 0.615313 |
4ryc | 2.45 | 2,015 | 3ZK | A | 1001 | ic50 | = | 0.08 | uM | -7.09691 | MOAD | ic50=0.08uM | P00797 | Renin | COCCCOc1cc(C(=O)N(C[C@@H]2C[NH2+]C[C@H]2NS(=O)(=O)c2ccc(C)cc2)C(C)C)ccc1OC | 534.699 | 1.80982 | 110.78 | 13 | 37 | 2 | 6 | 0.37946 |
4ryc | 2.45 | 2,015 | 3ZK | B | 1001 | ic50 | = | 0.08 | uM | -7.09691 | MOAD | ic50=0.08uM | P00797 | Renin | COCCCOc1cc(C(=O)N(C[C@@H]2C[NH2+]C[C@H]2NS(=O)(=O)c2ccc(C)cc2)C(C)C)ccc1OC | 534.699 | 1.80982 | 110.78 | 13 | 37 | 2 | 6 | 0.37946 |
4ryg | 2.65 | 2,015 | 3ZJ | A | 1001 | ic50 | = | 8 | nM | -8.09691 | BindingDB | IC50=8.0nM | P00797 | Renin | COCCCOc1cc(C(=O)N(C[C@@H]2C[NH2+]C[C@H]2NS(=O)(=O)Cc2ccccc2)C(C)C)ccc1OC | 534.699 | 1.6425 | 110.78 | 14 | 37 | 2 | 6 | 0.356762 |
4ryg | 2.65 | 2,015 | 3ZJ | B | 1001 | ic50 | = | 8 | nM | -8.09691 | BindingDB | IC50=8.0nM | P00797 | Renin | COCCCOc1cc(C(=O)N(C[C@@H]2C[NH2+]C[C@H]2NS(=O)(=O)Cc2ccccc2)C(C)C)ccc1OC | 534.699 | 1.6425 | 110.78 | 14 | 37 | 2 | 6 | 0.356762 |
4ryl | 2.1 | 2,015 | 3ZG | A | 601 | kd | = | 53 | nM | -7.275724 | MOAD | Kd=53.0nM | O60678 | PRMT3 protein | O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1 | 298.346 | 1.9787 | 74.33 | 3 | 22 | 2 | 3 | 0.909597 |
4ryx | 2.0 | 2,015 | A3V | A | 603 | ic50 | <= | 1,000 | nM | -6 | BindingDB | IC50=<1000nM | Q28175 | Retinoid isomerohydrolase | [NH3+]CC[C@@H](O)c1cccc(OCC2CCCCC2)c1 | 264.389 | 2.3111 | 57.1 | 6 | 19 | 2 | 2 | 0.828105 |
4ryy | 2.3 | 2,015 | A3V | A | 603 | ic50 | <= | 1,000 | nM | -6 | BindingDB | IC50=<1000nM | Q28175 | Retinoid isomerohydrolase | [NH3+]CC[C@@H](O)c1cccc(OCC2CCCCC2)c1 | 264.389 | 2.3111 | 57.1 | 6 | 19 | 2 | 2 | 0.828105 |
4ryy | 2.3 | 2,015 | A3V | B | 603 | ic50 | <= | 1,000 | nM | -6 | BindingDB | IC50=<1000nM | Q28175 | Retinoid isomerohydrolase | [NH3+]CC[C@@H](O)c1cccc(OCC2CCCCC2)c1 | 264.389 | 2.3111 | 57.1 | 6 | 19 | 2 | 2 | 0.828105 |
4ryz | 2.5 | 2,015 | A5V | A | 603 | ic50 | <= | 1,000 | nM | -6 | BindingDB | IC50=<1000nM | Q28175 | Retinoid isomerohydrolase | [NH3+]CC[C@H](O)c1cccc(OCC2CCCCC2)c1 | 264.389 | 2.3111 | 57.1 | 6 | 19 | 2 | 2 | 0.828105 |
4ryz | 2.5 | 2,015 | A5V | B | 603 | ic50 | <= | 1,000 | nM | -6 | BindingDB | IC50=<1000nM | Q28175 | Retinoid isomerohydrolase | [NH3+]CC[C@H](O)c1cccc(OCC2CCCCC2)c1 | 264.389 | 2.3111 | 57.1 | 6 | 19 | 2 | 2 | 0.828105 |
4rz1 | 2.6 | 2,015 | 3ZN | A | 1001 | ic50 | = | 80 | nM | -7.09691 | BindingDB | IC50=80nM | P00797 | Renin | COCCCOc1cc(C(=O)N(C[C@@H]2C[NH2+]C[C@H]2OC(=O)NCc2ccccc2)C(C)C)ccc1OC | 514.643 | 2.4493 | 102.94 | 13 | 37 | 2 | 6 | 0.398299 |
4rz1 | 2.6 | 2,015 | 3ZN | B | 1001 | ic50 | = | 80 | nM | -7.09691 | BindingDB | IC50=80nM | P00797 | Renin | COCCCOc1cc(C(=O)N(C[C@@H]2C[NH2+]C[C@H]2OC(=O)NCc2ccccc2)C(C)C)ccc1OC | 514.643 | 2.4493 | 102.94 | 13 | 37 | 2 | 6 | 0.398299 |
4rz8 | 1.9 | 2,015 | 3ZM | A | 510 | ic50 | ~ | 270 | nM | -6.568636 | MOAD | ic50~270.0nM | A0A0M3KKW9,A0A0M3KKW9 | Envelope glycoprotein gp120,Envelope glycoprotein gp120 | Cc1nc([C@@H](NC(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)[C@H]2CCCC[NH2+]2)sc1CO | 445.996 | 3.17932 | 94.62 | 6 | 30 | 4 | 4 | 0.468989 |
4rz8 | 1.9 | 2,015 | 3ZM | B | 510 | ic50 | ~ | 270 | nM | -6.568636 | MOAD | ic50~270.0nM | A0A0M3KKW9 | Envelope glycoprotein gp120 | Cc1nc([C@@H](NC(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)[C@H]2CCCC[NH2+]2)sc1CO | 445.996 | 3.17932 | 94.62 | 6 | 30 | 4 | 4 | 0.468989 |
4rz8 | 1.9 | 2,015 | 3ZM | C | 512 | ic50 | ~ | 270 | nM | -6.568636 | MOAD | ic50~270.0nM | A0A0M3KKW9 | Envelope glycoprotein gp120 | Cc1nc([C@@H](NC(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)[C@H]2CCCC[NH2+]2)sc1CO | 445.996 | 3.17932 | 94.62 | 6 | 30 | 4 | 4 | 0.468989 |
4rz8 | 1.9 | 2,015 | 3ZM | D | 512 | ic50 | ~ | 270 | nM | -6.568636 | MOAD | ic50~270.0nM | A0A0M3KKW9,A0A0M3KKW9 | Envelope glycoprotein gp120,Envelope glycoprotein gp120 | Cc1nc([C@@H](NC(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)[C@H]2CCCC[NH2+]2)sc1CO | 445.996 | 3.17932 | 94.62 | 6 | 30 | 4 | 4 | 0.468989 |
4rzb | 1.863 | 2,015 | NFQ | A | 501 | ki | = | 30 | uM | -4.522879 | MOAD | Ki=30.0uM | Q9HU77,Q9HU77 | N-formimino-L-Glutamate Iminohydrolase,N-formimino-L-Glutamate Iminohydrolase | [NH2+]=CN[C@@H](CC(=O)[O-])C(=O)[O-] | 159.121 | -5.3781 | 117.88 | 5 | 11 | 2 | 4 | 0.30641 |
4rzb | 1.863 | 2,015 | NFQ | B | 501 | ki | = | 30 | uM | -4.522879 | MOAD | Ki=30.0uM | Q9HU77,Q9HU77 | N-formimino-L-Glutamate Iminohydrolase,N-formimino-L-Glutamate Iminohydrolase | [NH2+]=CN[C@@H](CC(=O)[O-])C(=O)[O-] | 159.121 | -5.3781 | 117.88 | 5 | 11 | 2 | 4 | 0.30641 |
4rzv | 2.994 | 2,016 | 032 | A | 801 | kd | = | 51 | nM | -7.29243 | BindingDB | IC50=31nM,Kd=51nM,EC50=2290nM | P15056 | Serine/threonine-protein kinase B-raf | CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F | 489.931 | 5.5442 | 91.92 | 7 | 33 | 2 | 4 | 0.333091 |
4rzv | 2.994 | 2,016 | 032 | B | 801 | kd | = | 51 | nM | -7.29243 | BindingDB | IC50=31nM,Kd=51nM,EC50=2290nM | P15056 | Serine/threonine-protein kinase B-raf | CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F | 489.931 | 5.5442 | 91.92 | 7 | 33 | 2 | 4 | 0.333091 |
4rzw | 3.493 | 2,016 | B1E | A | 801 | ic50 | = | 2,640 | nM | -5.578396 | BindingDB | IC50=2640nM | P15056,P15056 | Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf | Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1 | 451.53 | 5.039 | 99.81 | 5 | 34 | 2 | 6 | 0.442835 |
4rzw | 3.493 | 2,016 | B1E | B | 801 | ic50 | = | 2,640 | nM | -5.578396 | BindingDB | IC50=2640nM | P15056 | Serine/threonine-protein kinase B-raf | Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1 | 451.53 | 5.039 | 99.81 | 5 | 34 | 2 | 6 | 0.442835 |
4s1b | 2.099 | 2,015 | 2BA | A | 803 | kd | = | 0.3 | uM | -6.522879 | MOAD | Kd=0.3uM | Q8Y746,Q8Y746 | Lmo1466 protein,Lmo1466 protein | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)([O-])O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@](=O)([O-])O[C@H]2[C@H]1O | 656.402 | -2.8988 | 315.34 | 2 | 44 | 4 | 22 | 0.157187 |
4s1b | 2.099 | 2,015 | 2BA | D | 803 | kd | = | 0.3 | uM | -6.522879 | MOAD | Kd=0.3uM | Q8Y746,Q8Y746 | Lmo1466 protein,Lmo1466 protein | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)([O-])O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@](=O)([O-])O[C@H]2[C@H]1O | 656.402 | -2.8988 | 315.34 | 2 | 44 | 4 | 22 | 0.157187 |
4s1g | 2.1 | 2,015 | 43T | A | 502 | ki | = | 0.6 | nM | -9.221849 | MOAD | Ki=0.6nM | P00797 | Renin | CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(C(=O)N[C@@H](C)c3ccccc3)c2)C(N)=[NH+]1 | 425.528 | 1.859 | 89.4 | 6 | 31 | 3 | 3 | 0.660036 |
4s1g | 2.1 | 2,015 | 43T | B | 502 | ki | = | 0.6 | nM | -9.221849 | MOAD | Ki=0.6nM | P00797 | Renin | CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(C(=O)N[C@@H](C)c3ccccc3)c2)C(N)=[NH+]1 | 425.528 | 1.859 | 89.4 | 6 | 31 | 3 | 3 | 0.660036 |
4s3e | 1.35 | 2,015 | 0CG | A | 902 | ic50 | = | 770 | nM | -6.113509 | MOAD | ic50=770.0nM | Q5SLI8 | 4-hydroxy-3-methylbut-2-en-1-yl diphosphate synthase | C#CCO[P@](=O)([O-])OP(=O)([O-])[O-] | 212.998 | -2.0501 | 121.78 | 4 | 12 | 0 | 7 | 0.388531 |
4s3f | 1.7 | 2,015 | 43W | A | 902 | ic50 | = | 580 | nM | -6.236572 | MOAD | ic50=580.0nM | Q5SLI8 | 4-hydroxy-3-methylbut-2-en-1-yl diphosphate synthase | C#CCCO[P@](=O)([O-])OP(=O)([O-])[O-] | 227.025 | -1.66 | 121.78 | 5 | 13 | 0 | 7 | 0.312538 |
4std | 2.15 | 1,999 | BFS | A | 173 | ki | = | 47 | pM | -10.327902 | MOAD | Ki=47.0pM | P56221,P56221 | Scytalone dehydratase,Scytalone dehydratase | C[C@@H](NC(=O)c1cc(F)ccc1O)c1ccc(Br)cc1 | 338.176 | 3.7848 | 49.33 | 3 | 20 | 2 | 2 | 0.894739 |
4std | 2.15 | 1,999 | BFS | B | 174 | ki | = | 47 | pM | -10.327902 | MOAD | Ki=47.0pM | P56221,P56221 | Scytalone dehydratase,Scytalone dehydratase | C[C@@H](NC(=O)c1cc(F)ccc1O)c1ccc(Br)cc1 | 338.176 | 3.7848 | 49.33 | 3 | 20 | 2 | 2 | 0.894739 |
4std | 2.15 | 1,999 | BFS | C | 175 | ki | = | 47 | pM | -10.327902 | MOAD | Ki=47.0pM | P56221,P56221 | Scytalone dehydratase,Scytalone dehydratase | C[C@@H](NC(=O)c1cc(F)ccc1O)c1ccc(Br)cc1 | 338.176 | 3.7848 | 49.33 | 3 | 20 | 2 | 2 | 0.894739 |
4tim | 2.4 | 1,992 | 2PG | B | 300 | ki | = | 6.9 | mM | -2.161151 | MOAD | Ki=6.9mM | P04789,P04789 | TRIOSEPHOSPHATE ISOMERASE,TRIOSEPHOSPHATE ISOMERASE | O=C([O-])[C@H](CO)OP(=O)([O-])[O-] | 183.032 | -4.0575 | 132.78 | 4 | 11 | 1 | 7 | 0.437959 |
4tjw | 1.7 | 2,014 | P34 | A | 1202 | ic50 | = | 2,951 | nM | -5.530031 | BindingDB | IC50=2951nM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | C[NH+](C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1 | 296.35 | 0.7643 | 66.4 | 3 | 22 | 3 | 2 | 0.62491 |
4tjw | 1.7 | 2,014 | P34 | B | 1202 | ic50 | = | 2,951 | nM | -5.530031 | BindingDB | IC50=2951nM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | C[NH+](C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1 | 296.35 | 0.7643 | 66.4 | 3 | 22 | 3 | 2 | 0.62491 |
4tjw | 1.7 | 2,014 | P34 | C | 1202 | ic50 | = | 2,951 | nM | -5.530031 | BindingDB | IC50=2951nM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | C[NH+](C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1 | 296.35 | 0.7643 | 66.4 | 3 | 22 | 3 | 2 | 0.62491 |
4tkf | 2.6 | 2,014 | 33C | A | 1202 | ic50 | = | 31 | nM | -7.508638 | BindingDB | IC50=31nM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 | 411.461 | 4.0226 | 79.37 | 3 | 31 | 1 | 4 | 0.660396 |
4tkf | 2.6 | 2,014 | 33C | B | 1202 | ic50 | = | 31 | nM | -7.508638 | BindingDB | IC50=31nM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 | 411.461 | 4.0226 | 79.37 | 3 | 31 | 1 | 4 | 0.660396 |
4tkf | 2.6 | 2,014 | 33C | C | 1202 | ic50 | = | 31 | nM | -7.508638 | BindingDB | IC50=31nM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 | 411.461 | 4.0226 | 79.37 | 3 | 31 | 1 | 4 | 0.660396 |
4tkf | 2.6 | 2,014 | 33C | D | 1202 | ic50 | = | 31 | nM | -7.508638 | BindingDB | IC50=31nM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 | 411.461 | 4.0226 | 79.37 | 3 | 31 | 1 | 4 | 0.660396 |
4tkg | 1.95 | 2,014 | 09L | A | 1202 | ic50 | = | 2,340 | nM | -5.630784 | BindingDB | IC50=2340nM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1 | 434.471 | 2.3474 | 86.37 | 4 | 32 | 1 | 4 | 0.683092 |
4tkg | 1.95 | 2,014 | 09L | B | 1202 | ic50 | = | 2,340 | nM | -5.630784 | BindingDB | IC50=2340nM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1 | 434.471 | 2.3474 | 86.37 | 4 | 32 | 1 | 4 | 0.683092 |
4tkg | 1.95 | 2,014 | 09L | C | 1202 | ic50 | = | 2,340 | nM | -5.630784 | BindingDB | IC50=2340nM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1 | 434.471 | 2.3474 | 86.37 | 4 | 32 | 1 | 4 | 0.683092 |
4tkg | 1.95 | 2,014 | 09L | D | 1202 | ic50 | = | 2,340 | nM | -5.630784 | BindingDB | IC50=2340nM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1 | 434.471 | 2.3474 | 86.37 | 4 | 32 | 1 | 4 | 0.683092 |
4tln | 2.3 | 1,982 | LNO | A | 322 | ki | = | 190 | uM | -3.721246 | MOAD | Ki=190.0uM | P00800 | THERMOLYSIN | CC(C)C[C@H]([NH3+])C(=O)NO | 147.198 | -0.8516 | 76.97 | 3 | 10 | 3 | 2 | 0.35894 |
4tlr | 1.86 | 2,014 | 33H | A | 601 | ic50 | = | 0.003 | uM | -8.522879 | MOAD | ic50=0.003uM | null | null | C[C@@H](O)C[C@H]1OC[C@@H](C2CCCCC2)N(c2cc(C#CC(C)(C)C)sc2C(=O)[O-])C1=O | 446.589 | 2.9608 | 89.9 | 5 | 31 | 1 | 6 | 0.702601 |
4tmk | 1.98 | 1,998 | T5A | A | 214 | kd | = | 20 | nM | -7.69897 | MOAD | Kd=20.0nM | P0A720 | PROTEIN (THYMIDYLATE KINASE) | Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O | 886.316 | -5.02368 | 459.66 | 16 | 55 | 5 | 29 | 0.08405 |
4tmn | 1.7 | 1,989 | 0PK | E | 317 | ki | = | 0.068 | nM | -10.167491 | MOAD | Ki=0.068nM | P00800 | THERMOLYSIN | CC(C)C[C@H](N[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-] | 517.519 | 1.2939 | 159.72 | 13 | 36 | 3 | 7 | 0.335267 |
4tmw | 1.55 | 2,014 | GTP | A | 901 | kd | = | 4.1 | uM | -5.387216 | MOAD | Kd=4.1uM | G0S8G9,G0S8G9 | eIF5B,eIF5B | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 519.149 | -4.8637 | 310.42 | 8 | 32 | 4 | 18 | 0.237484 |
4tmw | 1.55 | 2,014 | GTP | B | 901 | kd | = | 4.1 | uM | -5.387216 | MOAD | Kd=4.1uM | G0S8G9 | eIF5B | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 519.149 | -4.8637 | 310.42 | 8 | 32 | 4 | 18 | 0.237484 |
4tmz | 2.28 | 2,014 | GSP | A | 901 | kd | = | 0.92 | uM | -6.036212 | MOAD | Kd=0.92uM | G0S8G9,G0S8G9 | eIF5B,eIF5B | 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 |
4tmz | 2.28 | 2,014 | GSP | B | 901 | kd | = | 0.92 | uM | -6.036212 | MOAD | Kd=0.92uM | G0S8G9,G0S8G9 | eIF5B,eIF5B | 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 |
4to8 | 2.1 | 2,014 | FLC | A | 302 | ic50 | = | 56.9 | mM | -1.244888 | MOAD | ic50=56.9mM | W8TRN9,W8TRN9 | Fructose-1,6-bisphosphate aldolase, class II,Fructose-1,6-bisphosphate aldolase, class II | O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] | 189.099 | -5.2526 | 140.62 | 5 | 13 | 1 | 7 | 0.454904 |
4to8 | 2.1 | 2,014 | FLC | B | 302 | ic50 | = | 56.9 | mM | -1.244888 | MOAD | ic50=56.9mM | W8TRN9,W8TRN9 | Fructose-1,6-bisphosphate aldolase, class II,Fructose-1,6-bisphosphate aldolase, class II | O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] | 189.099 | -5.2526 | 140.62 | 5 | 13 | 1 | 7 | 0.454904 |
4tpk | 2.7 | 2,014 | 3F9 | A | 615 | ki | = | 2.7 | nM | -8.568636 | BindingDB | IC50=21nM,Ki=2.7nM | P06276 | Cholinesterase | COCCN(C[C@@H]1CCC[N@H+](C2Cc3ccccc3C2)C1)C(=O)c1ccc2ccccc2c1 | 443.611 | 3.3907 | 33.98 | 7 | 33 | 1 | 2 | 0.607446 |
4tpk | 2.7 | 2,014 | 3F9 | B | 611 | ki | = | 2.7 | nM | -8.568636 | BindingDB | IC50=21nM,Ki=2.7nM | P06276,P06276 | Cholinesterase,Cholinesterase | COCCN(C[C@@H]1CCC[N@H+](C2Cc3ccccc3C2)C1)C(=O)c1ccc2ccccc2c1 | 443.611 | 3.3907 | 33.98 | 7 | 33 | 1 | 2 | 0.607446 |
4tpm | 2.77 | 2,014 | 35E | A | 2009 | ic50 | = | 2.4 | nM | -8.619789 | BindingDB | IC50=2.4nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | OCC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1 | 391.475 | 2.5011 | 74.61 | 5 | 29 | 1 | 7 | 0.716186 |
4tpm | 2.77 | 2,014 | 35E | B | 2008 | ic50 | = | 2.4 | nM | -8.619789 | BindingDB | IC50=2.4nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | OCC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1 | 391.475 | 2.5011 | 74.61 | 5 | 29 | 1 | 7 | 0.716186 |
4tpo | 1.225 | 2,014 | TRP | A | 505 | kd | = | 39 | uM | -4.408935 | MOAD | Kd=39.0uM | C9ZDC6 | Putative P450-like protein | [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] | 204.229 | -0.9292 | 83.56 | 3 | 15 | 2 | 2 | 0.67672 |
4tpp | 2.65 | 2,014 | 35D | A | 1011 | ic50 | = | 2.6 | nM | -8.585027 | BindingDB | IC50=2.6nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | CC(=O)N1CCC(c2nc3ccccc3nc2OC2CN(c3ccc4ccccc4n3)C2)CC1 | 453.546 | 4.1715 | 71.45 | 4 | 34 | 0 | 6 | 0.461881 |
4tpp | 2.65 | 2,014 | 35D | B | 807 | ic50 | = | 2.6 | nM | -8.585027 | BindingDB | IC50=2.6nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | CC(=O)N1CCC(c2nc3ccccc3nc2OC2CN(c3ccc4ccccc4n3)C2)CC1 | 453.546 | 4.1715 | 71.45 | 4 | 34 | 0 | 6 | 0.461881 |
4tpt | 2.6 | 2,014 | 35H | A | 701 | ic50 | = | 92 | nM | -7.036212 | BindingDB | IC50=92nM | P53671,P53671 | LIM domain kinase 2,LIM domain kinase 2 | CN(Cc1ccc([C@H](O)CO)cc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 | 440.521 | 2.7853 | 106.94 | 8 | 31 | 3 | 5 | 0.499369 |
4tpt | 2.6 | 2,014 | 35H | B | 701 | ic50 | = | 92 | nM | -7.036212 | BindingDB | IC50=92nM | P53671,P53671 | LIM domain kinase 2,LIM domain kinase 2 | CN(Cc1ccc([C@H](O)CO)cc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 | 440.521 | 2.7853 | 106.94 | 8 | 31 | 3 | 5 | 0.499369 |
4tpw | 1.5 | 2,014 | 33R | A | 302 | kd | = | 20.5 | uM | -4.688246 | MOAD | Kd=20.5uM | P06730 | Eukaryotic translation initiation factor 4E | O=C([O-])/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | 450.283 | 3.7856 | 120.55 | 7 | 29 | 1 | 8 | 0.332297 |
4tq3 | 2.4076 | 2,014 | GPP | A | 401 | kd | = | 3.2 | uM | -5.49485 | MOAD | Kd=3.2uM | O28625 | Prenyltransferase | CC(C)=CCC/C(C)=C/CO[P@@](=O)([O-])OP(=O)([O-])[O-] | 311.187 | 1.0094 | 121.78 | 8 | 19 | 0 | 7 | 0.483914 |
4tq3 | 2.4076 | 2,014 | GPP | B | 401 | kd | = | 3.2 | uM | -5.49485 | MOAD | Kd=3.2uM | O28625 | Prenyltransferase | CC(C)=CCC/C(C)=C/CO[P@@](=O)([O-])OP(=O)([O-])[O-] | 311.187 | 1.0094 | 121.78 | 8 | 19 | 0 | 7 | 0.483914 |
4tq3 | 2.4076 | 2,014 | GPP | C | 401 | kd | = | 3.2 | uM | -5.49485 | MOAD | Kd=3.2uM | O28625 | Prenyltransferase | CC(C)=CCC/C(C)=C/CO[P@@](=O)([O-])OP(=O)([O-])[O-] | 311.187 | 1.0094 | 121.78 | 8 | 19 | 0 | 7 | 0.483914 |
4tq3 | 2.4076 | 2,014 | GPP | D | 401 | kd | = | 3.2 | uM | -5.49485 | MOAD | Kd=3.2uM | O28625 | Prenyltransferase | CC(C)=CCC/C(C)=C/CO[P@@](=O)([O-])OP(=O)([O-])[O-] | 311.187 | 1.0094 | 121.78 | 8 | 19 | 0 | 7 | 0.483914 |
4tqk | 2.1 | 2,015 | NAG | A | 504 | kd | = | 28.31 | uM | -4.54806 | MOAD | Kd=28.31uM | H6CS64 | Lectin 2 | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
4tqk | 2.1 | 2,015 | NAG | A | 505 | kd | = | 28.31 | uM | -4.54806 | MOAD | Kd=28.31uM | H6CS64 | Lectin 2 | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
4tqk | 2.1 | 2,015 | NAG | A | 502 | kd | = | 28.31 | uM | -4.54806 | MOAD | Kd=28.31uM | H6CS64 | Lectin 2 | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
4tqk | 2.1 | 2,015 | NAG | A | 501 | kd | = | 28.31 | uM | -4.54806 | MOAD | Kd=28.31uM | H6CS64 | Lectin 2 | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
4tqk | 2.1 | 2,015 | NAG | A | 506 | kd | = | 28.31 | uM | -4.54806 | MOAD | Kd=28.31uM | H6CS64 | Lectin 2 | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
4tqk | 2.1 | 2,015 | NAG | A | 503 | kd | = | 28.31 | uM | -4.54806 | MOAD | Kd=28.31uM | H6CS64 | Lectin 2 | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
4tqk | 2.1 | 2,015 | NAG | B | 505 | kd | = | 28.31 | uM | -4.54806 | MOAD | Kd=28.31uM | H6CS64 | Lectin 2 | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
4tqk | 2.1 | 2,015 | NAG | B | 504 | kd | = | 28.31 | uM | -4.54806 | MOAD | Kd=28.31uM | H6CS64 | Lectin 2 | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
4tqk | 2.1 | 2,015 | NAG | B | 502 | kd | = | 28.31 | uM | -4.54806 | MOAD | Kd=28.31uM | H6CS64 | Lectin 2 | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
4tqk | 2.1 | 2,015 | NAG | B | 503 | kd | = | 28.31 | uM | -4.54806 | MOAD | Kd=28.31uM | H6CS64 | Lectin 2 | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
4tqk | 2.1 | 2,015 | NAG | B | 501 | kd | = | 28.31 | uM | -4.54806 | MOAD | Kd=28.31uM | H6CS64 | Lectin 2 | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
4tqn | 1.7 | 2,015 | UL4 | A | 1201 | kd | = | 0.77 | uM | -6.113509 | MOAD | Kd=0.77uM | Q92793 | CREB-binding protein | CCOc1ccc(C(C)=O)cc1NC(=O)c1cccc(C(=O)[O-])c1 | 326.328 | 1.9037 | 95.53 | 6 | 24 | 1 | 5 | 0.818067 |
4trj | 1.73 | 2,014 | 665 | A | 501 | ic50 | = | 0.89 | uM | -6.05061 | MOAD | ic50=0.89uM | P9WGR0 | Enoyl-[acyl-carrier-protein] reductase [NADH] | O=C(Nc1cccc(Br)c1)[C@H]1CC(=O)N(C2CCCCC2)C1 | 365.271 | 3.5688 | 49.41 | 3 | 22 | 1 | 2 | 0.89045 |
4ts1 | 2.5 | 1,989 | TYR | A | 320 | kd | = | 11.6 | uM | -4.935542 | MOAD | Kd=11.6uM | P00952 | TYROSYL-tRNA SYNTHETASE | [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-] | 181.191 | -1.7049 | 88 | 3 | 13 | 2 | 3 | 0.581936 |
4ts1 | 2.5 | 1,989 | TYR | B | 320 | kd | = | 11.6 | uM | -4.935542 | MOAD | Kd=11.6uM | P00952 | TYROSYL-tRNA SYNTHETASE | [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-] | 181.191 | -1.7049 | 88 | 3 | 13 | 2 | 3 | 0.581936 |
4ts8 | 2.0 | 2,015 | XZ8 | A | 1203 | kd | = | 20,000 | nM | -4.69897 | BindingDB | Kd=20000nM | Q92793 | CREB-binding protein | CC(=O)n1cc(-c2c(C)[nH][nH]c2=O)c2ccccc21 | 255.277 | 2.29322 | 70.65 | 1 | 19 | 2 | 3 | 0.699992 |
4tsx | 1.94 | 2,014 | LF0 | A | 301 | kd | = | 10.3 | uM | -4.987163 | MOAD | Kd=10.3uM | F2WR39 | Integrase | Cc1nc2ccccc2c(-c2ccc3c(c2)CCCO3)c1[C@H](OC(C)(C)C)C(=O)[O-] | 404.486 | 4.14132 | 71.48 | 4 | 30 | 0 | 5 | 0.653485 |
4tte | 1.8 | 2,014 | 36Z | A | 1204 | kd | = | 202 | uM | -3.694649 | MOAD | Kd=202.0uM | Q6PL18 | ATPase family AAA domain-containing protein 2 | COC(=O)c1cc(N)cc(-c2c(C)noc2C)c1 | 246.266 | 2.32724 | 78.35 | 2 | 18 | 1 | 5 | 0.649508 |
4tth | 2.9 | 2,014 | 24V | B | 401 | ic50 | = | 4.4 | nM | -8.356547 | BindingDB | IC50=4.4nM | Q00534 | Cyclin-dependent kinase 6 | c1cc2c3cnc(Nc4ccc(N5CC[NH2+]CC5)cn4)nc3n(C3CCCC3)c2cn1 | 415.525 | 2.6166 | 88.37 | 4 | 31 | 2 | 7 | 0.532725 |
4tu4 | 1.73 | 2,014 | 37N | A | 1204 | kd | = | 175 | uM | -3.756962 | MOAD | Kd=175.0uM | Q6PL18 | ATPase family AAA domain-containing protein 2 | Cc1noc(C)c1-c1cc(NS(=O)(=O)c2ccccc2)cc(C(=O)[O-])c1 | 371.394 | 2.12274 | 112.33 | 5 | 26 | 1 | 6 | 0.735047 |
4tu5 | 2.161 | 2,015 | 06W | X | 202 | ic50 | = | 18 | nM | -7.744727 | MOAD | ic50=18.0nM | A0A0M3KKX1 | Dihydrofolate reductase | CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(OC)cc(-c2ccncc2)c1 | 373.46 | 3.4292 | 99.94 | 4 | 28 | 2 | 6 | 0.679766 |
4tuh | 1.8 | 2,014 | 38H | A | 301 | ki | = | 0.38 | nM | -9.420216 | BindingDB | Ki=0.380000nM,EC50=60nM | Q07817,Q07817 | Bcl-2-like protein 1,Bcl-2-like protein 1 | O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)[O-])c(CCCOc3ccc(-n4ncc5cncnc54)cc3)s1)CC2 | 687.787 | 5.0718 | 151.08 | 10 | 49 | 1 | 13 | 0.19308 |
4tuh | 1.8 | 2,014 | 38H | B | 301 | ki | = | 0.38 | nM | -9.420216 | BindingDB | Ki=0.380000nM,EC50=60nM | Q07817,Q07817 | Bcl-2-like protein 1,Bcl-2-like protein 1 | O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)[O-])c(CCCOc3ccc(-n4ncc5cncnc54)cc3)s1)CC2 | 687.787 | 5.0718 | 151.08 | 10 | 49 | 1 | 13 | 0.19308 |
4tuh | 1.8 | 2,014 | 38H | C | 301 | ki | = | 0.38 | nM | -9.420216 | BindingDB | Ki=0.380000nM,EC50=60nM | Q07817,Q07817 | Bcl-2-like protein 1,Bcl-2-like protein 1 | O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)[O-])c(CCCOc3ccc(-n4ncc5cncnc54)cc3)s1)CC2 | 687.787 | 5.0718 | 151.08 | 10 | 49 | 1 | 13 | 0.19308 |
4tuh | 1.8 | 2,014 | 38H | D | 301 | ki | = | 0.38 | nM | -9.420216 | BindingDB | Ki=0.380000nM,EC50=60nM | Q07817,Q07817 | Bcl-2-like protein 1,Bcl-2-like protein 1 | O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)[O-])c(CCCOc3ccc(-n4ncc5cncnc54)cc3)s1)CC2 | 687.787 | 5.0718 | 151.08 | 10 | 49 | 1 | 13 | 0.19308 |
4tuh | 1.8 | 2,014 | 38H | E | 301 | ki | = | 0.38 | nM | -9.420216 | BindingDB | Ki=0.380000nM,EC50=60nM | Q07817,Q07817 | Bcl-2-like protein 1,Bcl-2-like protein 1 | O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)[O-])c(CCCOc3ccc(-n4ncc5cncnc54)cc3)s1)CC2 | 687.787 | 5.0718 | 151.08 | 10 | 49 | 1 | 13 | 0.19308 |
4tuh | 1.8 | 2,014 | 38H | F | 301 | ki | = | 0.38 | nM | -9.420216 | BindingDB | Ki=0.380000nM,EC50=60nM | Q07817,Q07817 | Bcl-2-like protein 1,Bcl-2-like protein 1 | O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)[O-])c(CCCOc3ccc(-n4ncc5cncnc54)cc3)s1)CC2 | 687.787 | 5.0718 | 151.08 | 10 | 49 | 1 | 13 | 0.19308 |
4tuh | 1.8 | 2,014 | 38H | G | 301 | ki | = | 0.38 | nM | -9.420216 | BindingDB | Ki=0.380000nM,EC50=60nM | Q07817,Q07817 | Bcl-2-like protein 1,Bcl-2-like protein 1 | O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)[O-])c(CCCOc3ccc(-n4ncc5cncnc54)cc3)s1)CC2 | 687.787 | 5.0718 | 151.08 | 10 | 49 | 1 | 13 | 0.19308 |
4tuh | 1.8 | 2,014 | 38H | H | 301 | ki | = | 0.38 | nM | -9.420216 | BindingDB | Ki=0.380000nM,EC50=60nM | Q07817,Q07817,Q07817 | Bcl-2-like protein 1,Bcl-2-like protein 1,Bcl-2-like protein 1 | O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)[O-])c(CCCOc3ccc(-n4ncc5cncnc54)cc3)s1)CC2 | 687.787 | 5.0718 | 151.08 | 10 | 49 | 1 | 13 | 0.19308 |
4tv3 | 2.85 | 2,014 | ML9 | A | 1101 | ki | = | 0.57 | nM | -9.244125 | BindingDB | IC50=8.3nM,Ki=0.57nM | P42336 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCCO)CC3)c2=O)cn1 | 425.489 | 2.24532 | 125.38 | 6 | 31 | 2 | 9 | 0.615899 |
4tvj | 2.1 | 2,015 | 09L | A | 601 | ic50 | = | 251 | nM | -6.600326 | MOAD | ic50=251.0nM | Q9UGN5 | Poly [ADP-ribose] polymerase 2 | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1 | 434.471 | 2.3474 | 86.37 | 4 | 32 | 1 | 4 | 0.683092 |
4tvj | 2.1 | 2,015 | 09L | B | 601 | ic50 | = | 251 | nM | -6.600326 | MOAD | ic50=251.0nM | Q9UGN5 | Poly [ADP-ribose] polymerase 2 | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1 | 434.471 | 2.3474 | 86.37 | 4 | 32 | 1 | 4 | 0.683092 |
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