Unnamed: 0 int64 0 38.6k | ChEBI int64 99 742k | Names stringlengths 1 732 ⌀ | Count int64 1 151k | Role stringclasses 6
values | Mass float64 0 6.98k ⌀ | logP float64 -41.67 36.8 ⌀ | HBD float64 0 100 ⌀ | HBA float64 0 119 ⌀ | TPSA float64 0 877 ⌀ | RotBonds float64 0 169 ⌀ | SMILES stringlengths 1 1.21k ⌀ | TFIDF float64 0 667k | Class stringlengths 9 5.4k ⌀ | idf float64 4.43 17.5 ⌀ | logS stringlengths 1 9 ⌀ | technique stringclasses 5
values | H_bond_donors float64 0 29 ⌀ | H_bond_acceptors float64 0 52 ⌀ | rotatable_bonds float64 0 114 ⌀ | protein_family stringclasses 5
values | ChemicalType stringclasses 3
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
200 | 6,618 | MET-enkephalin | 10 | Ligand | 573.663 | -1.11 | 7 | 8 | 199.95 | 16 | CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O | 103.468 | ['48545', '25676', '16670', '37622', '50047', '36963', '35352', '33256', '50860', '36962', '25806', '33285', '51143', '32988', '33582', '33285', '33304', '50860', '33302', '51143', '33675', '50860', '33675', '33582', '33302', '33579', '33582', '33579', '33675', '23367', '33675', '23367', '33579', '24431', '33579', '244... | 10.346813 | 1.96 | CE | 7 | 8 | 16 | proteases | buffer |
201 | 6,636 | magnesium dichloride | 11 | Buffer | 95.2104 | -0.785 | 0 | 0 | 0 | 0 | [Mg++].[Cl-].[Cl-] | 96.502 | ['33975', '36093', '51234', '190297', '25108', '36364', '23114', '24839', '33976', '167164', '33299', '24866', '33958', '23117', '24835', '25108', '35217', '46662', '33674', '37577', '24866', '37578', '24471', '23367', '33299', '36562', '59999', '33579', '36357', '37577', '24471', '33675', '24431', '33674', '33240', '2... | 8.772872 | -0.824 | CE | 0 | 0 | 0 | ion_channels | solvent |
202 | 6,650 | malic acid | 2 | Buffer/Salt | 134.08744 | -1.04 | 3 | 3 | 94.83 | 3 | OC(CC(O)=O)C(O)=O | 18.377 | ['50263', '66873', '35692', '131927', '33575', '36586', '35605', '64709', '36587', '36963', '24833', '50860', '72695', '36962', '25806', '24651', '33582', '50860', '25367', '33285', '33304', '25806', '33608', '37577', '33675', '33582', '36357', '50860', '33675', '33304', '33674', '33579', '33675', '23367', '33582', '33... | 9.188622 | -0.528 | CE | 3 | 3 | 3 | kinase | buffer |
203 | 6,651 | malathion | 12 | Solvent/Reagent | null | null | null | null | null | null | null | 116.096 | ['25715', '60911', '25711', '60004', '39093', '59999', '25710', '24431', '26082', '33285', '33302', '50860', '33675', '33582', '33579', '33675', '23367', '33579', '24431', '23367', '24431'] | 9.674653 | null | CE | null | null | null | kinase | solvent |
204 | 6,700 | Matrine | 1 | Ligand | 248.364 | 1.57 | 0 | 2 | 23.55 | 0 | O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34 | 10.902 | ['22315', '35352', '33285', '51143', '50860', '33302', '33582', '33675', '33675', '33579', '33579', '23367', '23367', '24431', '24431'] | 10.901835 | 1.07 | CE | 0 | 2 | 0 | kinase | ligand |
205 | 6,710 | meclofenamic acid | 2 | Ligand | 296.149 | 4.88 | 2 | 2 | 49.33 | 3 | Cc1ccc(Cl)c(Nc2ccccc2C(O)=O)c1Cl | 23.386 | ['22495', '50995', '36683', '22723', '33856', '50047', '17792', '23117', '22712', '33859', '33659', '33709', '35352', '50860', '33285', '37578', '24471', '33836', '33575', '33659', '33655', '33832', '50047', '33285', '51143', '33582', '50860', '24471', '37577', '33675', '33659', '33598', '36586', '35605', '64709', '336... | 11.693164 | 4.58 | CE | 2 | 2 | 3 | kinase | ligand |
206 | 6,715 | medroxyprogesterone | 1 | Ligand | 344.495 | 3.44 | 1 | 3 | 54.37 | 1 | [H][C@@]12C[C@H](C)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)=O | 10.493 | ['36885', '47909', '35342', '139592', '35789', '51689', '47788', '36838', '139588', '26878', '17087', '35341', '51721', '78840', '3992', '35789', '35350', '52396', '30879', '36586', '51958', '18059', '17087', '50860', '35341', '33822', '52395', '36587', '36963', '33832', '33635', '50860', '36586', '33582', '51958', '18... | 10.493417 | 4.46 | CE | 1 | 3 | 1 | kinase | ligand |
207 | 6,717 | mefenamic acid | 1 | Ligand | 241.2851 | 4.61 | 2 | 2 | 49.33 | 3 | Cc1cccc(Nc2ccccc2C(O)=O)c1C | 10.566 | ['22495', '50995', '22723', '33856', '50047', '22712', '33859', '33659', '33709', '35352', '50860', '33836', '33575', '33659', '33655', '33832', '50047', '33285', '51143', '33582', '33659', '33598', '36586', '35605', '64709', '33655', '33832', '33595', '72695', '35352', '50860', '33302', '33675', '33655', '33832', '335... | 10.565851 | 3.75 | CE | 2 | 2 | 3 | kinase | ligand |
208 | 6,736 | melittin | 4 | Potential Ligand | 2,846.4627 | -9.08366 | 41 | 37 | null | 97 | CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@... | 56.524 | ['15841', '15722', '16670', '33839', '37622', '50047', '36357', '36963', '35352', '33256', '50860', '23367', '36962', '25806', '33285', '51143', '32988', '33582', '24431', '33285', '33304', '50860', '33302', '51143', '33675', '50860', '33675', '33582', '33302', '33579', '33582', '33579', '33675', '23367', '33675', '233... | 14.131003 | - | CE | null | null | null | proteases | ligand |
209 | 6,759 | mepivacaine | 1 | Ligand | 246.348 | 2.1 | 1 | 2 | 32.34 | 2 | CN1CCCCC1C(=O)Nc1c(C)cccc1C | 10.305 | ['48592', '26151', '29347', '38101', '25693', '37622', '24532', '35352', '33670', '36963', '33256', '33285', '5686', '33832', '51143', '33661', '36962', '25806', '32988', '50860', '33595', '72695', '33302', '33285', '33304', '51143', '33582', '25367', '50860', '33675', '33302', '33675', '36357', '33582', '33579', '3357... | 10.304613 | 1.58 | CE | 1 | 2 | 2 | kinase | ligand |
210 | 6,795 | metaraminol bitartrate | 1 | Ligand | 317.2919 | -0.0304 | 5 | 9 | 187.2 | 5 | [H+].[H+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O.C[C@H](N)[C@H](O)c1cccc(O)c1 | 15.056 | ['50562', '24868', '24866', '37577', '36357', '23367', '24431'] | 15.055952 | 0.426 | CE | 5 | 9 | 5 | kinase | ligand |
211 | 6,801 | metformin | 39 | Buffer/Salt | 129.167 | -1.4 | 4 | 2 | 88.99 | 0 | CN(C)C(=N)NC(N)=N | 289.953 | ['24436', '35352', '33285', '51143', '50860', '33302', '33582', '33675', '33675', '33579', '33579', '23367', '23367', '24431', '24431'] | 7.434692 | 0.62 | CE | 4 | 2 | 0 | kinase | buffer |
212 | 6,807 | methadone | 15 | Ligand | 309.453 | 3.77 | 0 | 2 | 20.31 | 7 | CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1 | 121.757 | ['60911', '60004', '59999', '24431'] | 8.117161 | 3.71 | CE | 0 | 2 | 7 | kinase | ligand |
213 | 6,824 | hexamethylenetetramine | 7 | Buffer/Salt | 140.18644 | -1.35 | 0 | 4 | 12.96 | 0 | C1N2CN3CN1CN(C2)C3 | 65.085 | ['33640', '39474', '39166', '35990', '46686', '88061', '33635', '50047', '33595', '35352', '50860', '25367', '33285', '51143', '33582', '36357', '50860', '33302', '33675', '23367', '33582', '33675', '33579', '24431', '33675', '33579', '23367', '33579', '23367', '24431', '23367', '24431', '24431'] | 9.297873 | -0.652 | CE | 0 | 4 | 0 | kinase | buffer |
214 | 6,827 | methicillin | 1 | Ligand | 380.415 | 1.72 | 2 | 6 | 105.17 | 5 | [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OC)cccc1OC)C(O)=O | 7.232 | ['17334', '88187', '25865', '17334', '35992', '33575', '25865', '27933', '27171', '38101', '38106', '36586', '35605', '64709', '35992', '33575', '35627', '25558', '33672', '38166', '24532', '35352', '33261', '36587', '36963', '24833', '50860', '27933', '27171', '38101', '38106', '36586', '35605', '64709', '24995', '245... | 7.232288 | 2.8 | CE | 2 | 6 | 5 | kinase | ligand |
215 | 6,847 | Methyclothiazide | 2 | Ligand | 360.24 | 1.42 | 2 | 5 | 109.57 | 2 | CN1C(CCl)Nc2cc(Cl)c(cc2S1(=O)=O)S(N)(=O)=O | 27.858 | ['50265', '50264', '38106', '38101', '33261', '24532', '35352', '36962', '26835', '33285', '5686', '33832', '51143', '33285', '33304', '50860', '33595', '72695', '33302', '50860', '33675', '33582', '25367', '33582', '33579', '33675', '36357', '33675', '23367', '33579', '33579', '24431', '23367', '23367', '24431', '2443... | 13.928766 | 3.78 | CE | 2 | 5 | 2 | kinase | ligand |
216 | 6,872 | methylene blue | 32 | Ligand | 319.852 | 2.24 | 0 | 3 | 19.37 | 2 | [Cl-].CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C | 244.876 | ['36094', '23114', '51069', '33958', '23117', '24868', '24866', '37578', '24471', '37577', '24471', '33675', '36357', '33675', '33579', '23367', '33579', '24431', '23367', '24431'] | 7.652387 | 2.59 | CE | 0 | 3 | 2 | kinase | ligand |
217 | 6,904 | metoprolol | 3 | Ligand | 267.36394 | 1.92 | 2 | 4 | 50.72 | 9 | COCCc1ccc(OCC(O)CNC(C)C)cc1 | 25.979 | ['35533', '35618', '35681', '50995', '22478', '25698', '33659', '30879', '50047', '30879', '50047', '36963', '33655', '33832', '33822', '35352', '50860', '33822', '35352', '50860', '36962', '25806', '33595', '72695', '24651', '33285', '51143', '33582', '24651', '50860', '33285', '51143', '33582', '33304', '25367', '258... | 8.659747 | 1.8 | CE | 2 | 4 | 9 | kinase | ligand |
218 | 6,906 | Metoprolol tartrate | 1 | Ligand | 684.816 | 1.92 | 8 | 12 | 216.5 | 21 | [C@@H]([C@H](C(O)=O)O)(C(O)=O)O.O(CC(CNC(C)C)O)C1=CC=C(C=C1)CCOC.O(CC(CNC(C)C)O)C1=CC=C(C=C1)CCOC | 11.45 | ['33853', '30879', '33659', '33822', '33655', '33832', '24651', '50860', '33595', '72695', '25806', '33608', '37577', '33582', '25367', '50860', '33304', '33674', '36357', '33675', '36357', '33582', '33675', '33579', '23367', '23367', '33675', '33579', '24431', '24431', '33579', '23367', '23367', '24431', '24431'] | 11.449745 | 1.8 | CE | 8 | 12 | 21 | proteases | ligand |
219 | 6,908 | trichlorfon | 4 | Ligand | 257.437 | 0.537 | 1 | 4 | 55.76 | 3 | COP(=O)(OC)C(O)C(Cl)(Cl)Cl | 44.527 | ['37592', '37735', '36683', '25710', '26066', '37588', '35701', '17792', '23117', '26082', '33285', '37588', '36359', '36963', '37578', '24471', '33302', '50860', '36359', '33241', '36360', '36962', '25806', '24471', '37577', '33675', '33675', '33582', '33241', '36360', '37577', '26082', '33285', '33304', '36357', '335... | 11.131828 | 0.325 | CE | 1 | 4 | 3 | kinase | ligand |
220 | 6,916 | mexiletine | 2 | Ligand | 179.2588 | 2.03 | 1 | 2 | 35.25 | 3 | CC(N)COc1c(C)cccc1C | 20.661 | ['35618', '50994', '25698', '33659', '50047', '36963', '33655', '33832', '35352', '50860', '36962', '25806', '33595', '72695', '33285', '51143', '33582', '33285', '33304', '25367', '50860', '33302', '33675', '50860', '33675', '36357', '33582', '33579', '33582', '33579', '23367', '33675', '33675', '23367', '24431', '335... | 10.330489 | 1.1 | CE | 1 | 2 | 3 | kinase | ligand |
221 | 6,923 | miconazole | 2 | Solvent/Reagent | null | null | null | null | null | null | null | 19.644 | ['60911', '87071', '87069', '60004', '86323', '68452', '86420', '59999', '68452', '38179', '38101', '24780', '24431', '38179', '38101', '33833', '24532', '35352', '23677', '33833', '24532', '35352', '33659', '33285', '5686', '33832', '51143', '68452', '33659', '24532', '33285', '5686', '33832', '51143', '33655', '50860... | 9.821825 | null | CE | null | null | null | kinase | solvent |
222 | 6,932 | midazolam hydrochloride | 1 | Buffer | 362.229 | 3.18 | 0 | 3 | 30.18 | 1 | Cl.C1(=NCC=2N(C=3C1=CC(=CC3)Cl)C(=NC2)C)C=4C=CC=CC4F | 9.642 | ['142118', '36807', '26979', '22720', '36094', '36688', '38166', '51959', '38101', '23114', '51069', '33671', '24532', '51958', '35352', '33958', '23117', '24868', '5686', '33635', '33285', '33832', '51143', '24866', '37578', '24471', '33595', '50860', '72695', '33302', '37577', '24471', '33675', '25367', '33582', '508... | 9.641979 | 4.22 | CE | 0 | 3 | 1 | ion_channels | ligand |
223 | 6,933 | midodrine | 1 | Ligand | 254.2823 | -0.739 | 3 | 5 | 93.81 | 6 | COc1ccc(OC)c(c1)C(O)CNC(=O)CN | 11.021 | ['35681', '22475', '35618', '30879', '37622', '83821', '25698', '33659', '33822', '36963', '35352', '33256', '33655', '33832', '24651', '50860', '36962', '25806', '33285', '51143', '32988', '33595', '72695', '25806', '33608', '37577', '33582', '33285', '33304', '50860', '33302', '51143', '25367', '33304', '33674', '363... | 11.021326 | 0.757 | CE | 3 | 5 | 6 | kinase | ligand |
224 | 6,957 | Mitraphylline | 2 | Ligand | 368.427 | 2.47 | 1 | 5 | 67.87 | 1 | COC(=O)C1=CO[C@@H](C)[C@H]2CN3CC[C@@]4([C@@H]3C[C@H]12)C(=O)Nc1ccccc41 | 28.034 | ['38485', '27171', '38101', '33672', '38166', '24532', '35352', '33636', '5686', '24532', '33671', '33285', '33832', '51143', '33595', '33285', '5686', '33832', '33635', '50860', '72695', '33302', '25367', '50860', '33595', '72695', '33582', '33675', '36357', '33582', '25367', '50860', '33675', '33579', '23367', '33675... | 14.017058 | 3.06 | CE | 1 | 5 | 1 | kinase | ligand |
225 | 6,993 | montelukast sodium | 1 | Ligand | 608.16581 | 5.57 | 1 | 5 | 73.25 | 12 | [Na+].CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC([O-])=O)c1cccc(\\C=C\\c2ccc3ccc(Cl)cc3n2)c1 | 7.311 | ['38700', '26714', '24868', '26712', '35479', '24866', '33296', '24866', '37577', '33674', '37577', '36357', '33579', '36357', '23367', '23367', '24431', '24431'] | 7.310949 | 5.19 | CE | 1 | 5 | 12 | ion_channels | ligand |
226 | 7,008 | moxifloxacin hydrochloride | 2 | Buffer | 437.892 | 0.0813 | 2 | 6 | 83.8 | 4 | Cl.[H][C@@]12CCCN[C@]1([H])CN(C2)c1c(F)cc2c(c1OC)n(cc(C(O)=O)c2=O)C1CC1 | 23.156 | ['36807', '36094', '23114', '51069', '33958', '23117', '24868', '24866', '37578', '24471', '37577', '24471', '33675', '36357', '33675', '33579', '23367', '33579', '24431', '23367', '24431'] | 11.578062 | 3.98 | CE | 2 | 6 | 4 | ion_channels | ligand |
227 | 7,444 | nadolol | 1 | Solvent/Reagent | null | null | null | null | null | null | null | 10.577 | ['60915', '60004', '59999', '24431'] | 10.577134 | null | CE | null | null | null | kinase | solvent |
228 | 7,459 | naloxone | 17 | Ligand | 327.3743 | 2.06 | 2 | 5 | 70 | 2 | Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC=C | 133.549 | ['38164', '25418', '26878', '38166', '24921', '30879', '24532', '33671', '22315', '33822', '33285', '5686', '33832', '33635', '35352', '24651', '50860', '50860', '33595', '72695', '33285', '51143', '25806', '33608', '37577', '33582', '33582', '25367', '50860', '33302', '33304', '33674', '36357', '33675', '33675', '3635... | 7.855851 | 3.08 | CE | 2 | 5 | 2 | kinase | ligand |
229 | 7,465 | naltrexone | 3 | Ligand | 341.40096 | 1.87 | 2 | 5 | 70 | 2 | Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC1CC1 | 26.353 | ['38164', '83818', '51454', '38166', '38101', '33598', '24532', '33671', '35352', '33597', '33832', '33285', '5686', '33832', '33635', '51143', '33595', '72695', '50860', '33595', '72695', '33302', '25367', '33582', '25367', '50860', '33675', '36357', '33675', '36357', '33582', '33579', '23367', '33579', '23367', '3367... | 8.784306 | 3.57 | CE | 2 | 5 | 2 | kinase | ligand |
230 | 7,476 | naproxen | 58 | Ligand | 230.2592 | 3.29 | 1 | 2 | 46.53 | 3 | COc1ccc2cc(ccc2c1)[C@H](C)C(O)=O | 514.393 | ['25384', '48851', '33575', '48850', '36586', '35605', '64709', '25477', '35618', '36587', '36963', '24833', '50860', '36785', '33836', '25698', '33659', '72695', '36962', '25806', '24651', '33582', '35294', '33636', '33659', '33598', '36963', '33655', '33832', '50860', '25367', '33285', '33304', '25806', '33608', '375... | 8.868849 | 4.02 | CE | 1 | 2 | 3 | kinase | ligand |
231 | 7,507 | neomycin | 4 | Solvent/Reagent | null | null | null | null | null | null | null | 30.459 | ['22507', '22479', '23007', '47779', '24400', '23451', '63299', '24400', '63161', '26191', '78616', '63161', '63299', '33822', '36963', '63299', '78616', '24651', '50860', '36962', '25806', '78616', '36963', '33608', '37577', '33582', '33285', '33304', '36963', '36962', '25806', '33674', '36357', '33675', '50860', '336... | 7.614861 | null | CE | null | null | null | kinase | solvent |
232 | 7,542 | neurotensin | 1 | Potential Ligand | 1,672.953 | -1.6 | 23 | 21 | 668.69 | 50 | CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(CC(N)=O)NC(=O)C(CCC(O)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C1CCC(=O)N1)C(=O)NC(CC(C)C)C(O)=O | 13.943 | ['25905', '16670', '37622', '50047', '36963', '35352', '33256', '50860', '36962', '25806', '33285', '51143', '32988', '33582', '33285', '33304', '50860', '33302', '51143', '33675', '50860', '33675', '33582', '33302', '33579', '33582', '33579', '33675', '23367', '33675', '23367', '33579', '24431', '33579', '24431', '233... | 13.942951 | 0.854 | CE | 23 | 21 | 50 | proteases | ligand |
233 | 7,565 | nifedipine | 1 | Ligand | 346.3346 | 2.8 | 1 | 7 | 107.77 | 4 | COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OC | 7.967 | ['50075', '25248', '35716', '26421', '33308', '35715', '72695', '25693', '38101', '36586', '35701', '51143', '50860', '25367', '24532', '33670', '35352', '36587', '36963', '33302', '33582', '36357', '33285', '5686', '33832', '33661', '51143', '72695', '36962', '25806', '33675', '23367', '50860', '33595', '72695', '3330... | 7.967361 | 4.65 | CE | 1 | 7 | 4 | kinase | ligand |
234 | 7,569 | nigericin | 1 | Ligand | 724.9613 | 4.05 | 3 | 10 | 142.37 | 9 | [H][C@@]1(CC[C@H](C)[C@@]([H])(O1)[C@@H](C)C(O)=O)C[C@@H]1C[C@@H](OC)[C@@H](C)[C@]2(O1)O[C@@](C)(C[C@H]2C)[C@@]1([H])CC[C@](C)(O1)[C@]1([H])O[C@]([H])(C[C@@H]1C)[C@@]1([H])O[C@@](O)(CO)[C@H](C)C[C@@H]1C | 9.669 | ['36468', '37407', '38166', '25698', '38104', '24532', '33671', '36963', '24532', '33285', '5686', '33832', '33635', '36962', '25806', '33285', '5686', '33832', '50860', '33595', '72695', '33285', '33304', '50860', '33595', '72695', '33582', '25367', '50860', '33675', '33582', '25367', '36357', '33582', '33579', '33675... | 9.669066 | 4.38 | CE | 3 | 10 | 9 | proteases | ligand |
235 | 7,578 | Nitidine | 1 | Ligand | 348.373 | -0.931 | 0 | 4 | 40.8 | 2 | COc1cc2c[n+](C)c3c4cc5OCOc5cc4ccc3c2cc1OC | 12.798 | ['51245', '39206', '26979', '38101', '36688', '38166', '51959', '24532', '35352', '33671', '24532', '51958', '33285', '5686', '33832', '51143', '5686', '33635', '33285', '33832', '50860', '33595', '72695', '33302', '33595', '50860', '72695', '33582', '25367', '33675', '25367', '33582', '50860', '33675', '36357', '33579... | 12.797818 | 1.89 | CE | 0 | 4 | 2 | kinase | ligand |
236 | 7,602 | nobiletin | 3 | Ligand | 402.3946 | 2.12 | 0 | 8 | 85.59 | 7 | COc1ccc(cc1OC)-c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1 | 33.355 | ['25241', '24043', '25698', '47916', '192499', '36963', '72544', '47916', '36962', '25806', '50860', '25806', '72544', '33285', '33304', '33582', '33304', '50860', '25806', '33675', '33675', '33582', '33304', '33579', '33579', '33675', '23367', '23367', '33579', '24431', '24431', '23367', '24431'] | 11.118176 | 4.69 | CE | 0 | 8 | 7 | kinase | ligand |
237 | 7,614 | Nonactin | 16 | Ligand | 736.931 | 3.98 | 0 | 12 | 142.12 | 0 | C[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1 | 198.375 | ['145561', '145555', '25106', '26188', '63944', '36963', '25000', '51026', '36962', '25806', '33308', '38104', '35701', '33595', '33285', '33304', '36586', '35701', '24532', '36963', '25367', '50860', '33675', '36587', '36963', '33285', '5686', '33832', '36962', '25806', '36357', '33582', '33579', '72695', '36962', '25... | 12.398432 | 5.35 | CE | 0 | 12 | 0 | proteases | ligand |
238 | 7,630 | norgestrel | 1 | Ligand | 312.44582 | 3.24 | 1 | 2 | 37.3 | 1 | CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C | 11.258 | ['36838', '73477', '47909', '35350', '73474', '51689', '47788', '33822', '35341', '72695', '51721', '78840', '3992', '35789', '24651', '50860', '51958', '18059', '25367', '17087', '35341', '25806', '33608', '37577', '33582', '33832', '33635', '50860', '36357', '36586', '51958', '18059', '33304', '33674', '36357', '3367... | 11.258023 | 5.03 | CE | 1 | 2 | 1 | kinase | ligand |
239 | 7,633 | Normorphine | 1 | Ligand | 271.312 | 0.0457 | 3 | 4 | 61.72 | 0 | O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3)c45 | 12.336 | ['25418', '24921', '22315', '35352', '33285', '51143', '50860', '33302', '33582', '33675', '33675', '33579', '33579', '23367', '23367', '24431', '24431'] | 12.336374 | 1.56 | CE | 3 | 4 | 0 | kinase | ligand |
240 | 7,640 | nortriptyline | 1 | Ligand | 263.37678 | 4.43 | 1 | 1 | 12.03 | 3 | CNCCC=C1c2ccccc2CCc2ccccc12 | 9.645 | ['51959', '32863', '51958', '50995', '32952', '33832', '33635', '50047', '72695', '33595', '35352', '50860', '50860', '25367', '33285', '51143', '33582', '33582', '36357', '50860', '33302', '33675', '33675', '23367', '33582', '33579', '33579', '24431', '33675', '23367', '23367', '33579', '24431', '24431', '23367', '244... | 9.644694 | 4.22 | CE | 1 | 1 | 3 | kinase | ligand |
241 | 7,719 | ochratoxin A | 7 | Ligand | 403.82 | 2.88 | 3 | 5 | 112.93 | 5 | C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(O)=O)c(O)c2C(=O)O1 | 94.897 | ['25985', '36683', '38762', '29347', '77673', '83821', '17792', '23117', '38444', '37622', '21644', '84144', '35352', '33285', '37578', '24471', '22727', '36963', '33256', '51569', '25985', '83811', '33285', '51143', '50860', '24471', '37577', '33675', '38104', '38166', '36962', '25806', '32988', '33575', '37622', '838... | 13.556717 | 2.81 | CE | 3 | 5 | 5 | kinase | ligand |
242 | 7,726 | octreotide | 12 | Potential Ligand | 1,019.24174 | 0.308 | 13 | 14 | 332.22 | 17 | [H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)NC(CO)[C@@H](C)O)NC(=O)[C@H](N)Cc1ccccc1)[C@@H](C)O | 103.771 | ['24613', '23449', '16670', '37622', '50047', '36963', '35352', '33256', '50860', '36962', '25806', '33285', '51143', '32988', '33582', '33285', '33304', '50860', '33302', '51143', '33675', '50860', '33675', '33582', '33302', '33579', '33582', '33579', '33675', '23367', '33675', '23367', '33579', '24431', '33579', '244... | 8.647566 | 3.42 | CE | 13 | 14 | 17 | proteases | ligand |
243 | 7,731 | ofloxacin | 6 | Ligand | 361.3675 | -0.395 | 1 | 6 | 75.01 | 2 | CC1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O | 52.186 | ['53665', '46845', '46848', '47881', '26979', '86324', '87211', '26979', '26144', '50996', '33860', '35871', '36688', '38166', '51959', '25558', '37143', '36688', '38166', '51959', '38101', '25693', '50047', '33659', '25384', '25754', '33671', '24532', '51958', '24531', '17792', '24062', '33671', '24532', '51958', '353... | 8.697657 | 3.47 | CE | 1 | 6 | 2 | kinase | ligand |
244 | 7,739 | Oleanoglycotoxin-A | 1 | Potential Ligand | 943.124 | 1.2 | 11 | 17 | 294.98 | 10 | CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O | 0 | ['61778', '61777', '26605', '26873', '24400', '24913', '63161', '18059', '50860', '63299', '50860', '33582', '78616', '33582', '33675', '36963', '33675', '33579', '36962', '25806', '33579', '23367', '33285', '33304', '23367', '24431', '50860', '33675', '24431', '33582', '33579', '33675', '23367', '33579', '24431', '233... | null | 3.9 | CE | 11 | 17 | 10 | proteases | ligand |
245 | 7,747 | oleuropein | 1 | Ligand | 540.515 | 0.719 | 6 | 13 | 201.67 | 9 | [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2/C(/[C@](C(=CO2)C(=O)OC)([H])CC(=O)OCCC=3C=CC(=C(C3)O)O)=C/C | 10.56 | ['50274', '22798', '25248', '33566', '51307', '26407', '139166', '61777', '35436', '60980', '33308', '33570', '35701', '25693', '38104', '50563', '26873', '24400', '24278', '36586', '35701', '33853', '36963', '24532', '33670', '25409', '24913', '63161', '35313', '36587', '36963', '33659', '33822', '36962', '25806', '33... | 10.559529 | 2.68 | CE | 6 | 13 | 9 | proteases | ligand |
246 | 7,754 | oligonucleotide | 391 | Solvent/Reagent | null | null | null | null | null | null | null | 2,190.335 | ['61120', '51143', '33833', '33302', '33659', '24532', '33675', '33655', '33832', '33285', '5686', '33579', '33595', '72695', '50860', '23367', '25367', '50860', '33582', '24431', '36357', '33582', '33675', '23367', '33675', '33579', '24431', '33579', '23367', '23367', '24431', '24431'] | 5.601881 | null | CE | null | null | null | kinase | solvent |
247 | 7,757 | Oligoribonucleotide | 4 | Solvent/Reagent | null | null | null | null | null | null | null | 39.808 | ['60027', '60004', '59999', '24431'] | 9.952116 | null | CE | null | null | null | kinase | solvent |
248 | 7,772 | omeprazole | 29 | Solvent/Reagent | null | null | null | null | null | null | null | 245.23 | ['60911', '60004', '59999', '24431'] | 8.456199 | null | CE | null | null | null | kinase | solvent |
249 | 7,798 | oseltamivir | 2 | Ligand | 312.4045 | 0.917 | 2 | 5 | 90.65 | 7 | CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1 | 18.236 | ['37529', '46668', '50994', '22160', '51702', '33308', '83821', '50047', '37622', '51737', '78840', '36586', '35701', '35352', '50860', '36963', '33256', '33308', '50860', '36587', '36963', '33285', '51143', '33582', '36962', '25806', '32988', '36586', '35701', '33582', '72695', '36962', '25806', '50860', '33302', '336... | 9.117957 | 1.22 | CE | 2 | 5 | 7 | kinase | ligand |
250 | 7,852 | oxycodone | 2 | Ligand | 315.3636 | 1.17 | 1 | 5 | 59 | 1 | COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O | 17.946 | ['38164', '72588', '38166', '50860', '24532', '33671', '33582', '33285', '5686', '33832', '33635', '33675', '50860', '33595', '72695', '33579', '33582', '25367', '50860', '23367', '33675', '36357', '33582', '24431', '33579', '23367', '33675', '23367', '24431', '33579', '24431', '23367', '24431'] | 8.973038 | 1.7 | CE | 1 | 5 | 1 | kinase | ligand |
251 | 7,872 | oxytocin | 1 | Potential Ligand | 1,007.18982 | -1.25 | 12 | 15 | 399.53 | 17 | [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC | 11.028 | ['25905', '24533', '16670', '23449', '37622', '50047', '16670', '36963', '35352', '33256', '50860', '37622', '50047', '36962', '25806', '33285', '51143', '32988', '33582', '36963', '35352', '33256', '50860', '33285', '33304', '50860', '33302', '51143', '33675', '36962', '25806', '32988', '33582', '50860', '33675', '335... | 11.028273 | 1.8 | CE | 12 | 15 | 17 | proteases | ligand |
252 | 7,889 | paeoniflorin | 3 | Ligand | 480.463 | 0.15 | 5 | 11 | 164.37 | 6 | C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@]21O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 32.043 | ['61777', '26873', '24400', '24913', '63161', '18059', '50860', '63299', '50860', '33582', '78616', '33582', '33675', '36963', '33675', '33579', '36962', '25806', '33579', '23367', '33285', '33304', '23367', '24431', '50860', '33675', '24431', '33582', '33579', '33675', '23367', '33579', '24431', '23367', '24431'] | 10.681015 | 1.87 | CE | 5 | 11 | 6 | kinase | ligand |
253 | 7,901 | Palmitoylphosphatidylcholine | 2 | Ligand | 522.633 | 5.2732 | 0 | 8 | 111.19 | 24 | CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O | 29.272 | ['50860', '33582', '33675', '33579', '23367', '24431'] | 14.636098 | - | CE | 0 | 8 | 24 | proteases | ligand |
254 | 7,903 | pamidronate | 21 | Potential Ligand | 235.0695 | -2.2 | 6 | 4 | 161.31 | 4 | C(P(O)(O)=O)(P(O)(=O)O)(CCN)O | 202.526 | ['15732', '25384', '26069', '33575', '36360', '36586', '35605', '64709', '26082', '36587', '36963', '24833', '50860', '33302', '72695', '36962', '25806', '24651', '33582', '33675', '50860', '25367', '33285', '33304', '25806', '33608', '37577', '33675', '33579', '33582', '36357', '50860', '33675', '33304', '33674', '335... | 9.644111 | -0.57 | CE | 6 | 4 | 4 | kinase | buffer |
255 | 7,905 | Panamine | 1 | Ligand | 315.497 | 2.1 | 1 | 3 | 18.51 | 0 | C1CCN2C[C@]34C[C@@H](C[C@@H]5CCCN([C@@H]6CCC[C@@H]3N6)[C@@H]45)[C@H]2C1 | 17.498 | ['22315', '35352', '33285', '51143', '50860', '33302', '33582', '33675', '33675', '33579', '33579', '23367', '23367', '24431', '24431'] | 17.498299 | 1.71 | CE | 1 | 3 | 0 | kinase | ligand |
256 | 7,936 | paroxetine | 1 | Ligand | 329.3654 | 3.42 | 1 | 4 | 39.72 | 4 | [H][C@]1(CCNC[C@H]1COc1ccc2OCOc2c1)c1ccc(F)cc1 | 8.701 | ['26151', '38298', '37143', '35618', '38101', '25693', '27171', '38104', '17792', '24062', '25698', '33659', '24532', '35352', '33670', '33672', '38166', '36963', '33285', '37578', '24471', '33655', '33832', '33285', '5686', '33832', '51143', '33661', '33636', '24532', '33671', '36962', '25806', '50860', '24471', '3757... | 8.700901 | 3.39 | CE | 1 | 4 | 4 | kinase | ligand |
257 | 7,983 | pentobarbital | 1 | Ligand | 226.2723 | 2.11 | 2 | 3 | 75.27 | 4 | CCCC(C)C1(CC)C(=O)NC(=O)NC1=O | 7.002 | ['22693', '38337', '39447', '38313', '25693', '38101', '24532', '33670', '35352', '33285', '5686', '33832', '33661', '51143', '50860', '33595', '72695', '33302', '33582', '25367', '50860', '33675', '33675', '36357', '33582', '33579', '33579', '23367', '33675', '23367', '24431', '33579', '24431', '23367', '24431'] | 7.002106 | 2.43 | CE | 2 | 3 | 4 | kinase | ligand |
258 | 7,989 | Pepstatin | 1 | Ligand | 685.904 | 1.08 | 8 | 8 | 223.26 | 22 | CC(C)CC(NC(=O)[C@H](C)NC(=O)CC(O)C(CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)C(O)CC(O)=O | 7.845 | ['48545', '140325', '25676', '37622', '16670', '36963', '35352', '33256', '37622', '50047', '36962', '25806', '33285', '51143', '32988', '36963', '35352', '33256', '50860', '33285', '33304', '33302', '51143', '36962', '25806', '33285', '51143', '32988', '33582', '50860', '33675', '33302', '33285', '33304', '50860', '33... | 7.845197 | 3.31 | CE | 8 | 8 | 22 | proteases | ligand |
259 | 8,005 | peptidoglycan | 17 | Solvent/Reagent | null | null | null | null | null | null | null | 130.848 | ['86469', '18085', '22506', '65212', '35352', '63299', '33694', '167559', '33285', '51143', '78616', '33839', '50860', '33302', '36963', '36357', '33582', '33675', '36962', '25806', '23367', '33675', '33579', '33285', '33304', '24431', '33579', '23367', '50860', '33675', '23367', '24431', '33582', '33579', '24431', '33... | 7.696927 | null | CE | null | null | null | kinase | solvent |
260 | 8,040 | phalloidin | 1 | Ligand | 788.86894 | -0.628 | 11 | 12 | 291.62 | 4 | [H][C@]12CSc3[nH]c4ccccc4c3C[C@]([H])(NC(=O)[C@H](C)NC(=O)[C@]3([H])C[C@H](O)CN3C1=O)C(=O)N[C@@H](C[C@@](C)(O)CO)C(=O)N[C@@H](C)C(=O)N[C@]([H])([C@H](C)O)C(=O)N2 | 7.504 | ['24613', '23449', '16670', '37622', '50047', '36963', '35352', '33256', '50860', '36962', '25806', '33285', '51143', '32988', '33582', '33285', '33304', '50860', '33302', '51143', '33675', '50860', '33675', '33582', '33302', '33579', '33582', '33579', '33675', '23367', '33675', '23367', '33579', '24431', '33579', '244... | 7.503691 | 2.05 | CE | 11 | 12 | 4 | proteases | ligand |
261 | 8,078 | Phenoxybenzamine hydrochloride | 1 | Buffer | 340.288 | 4.21 | 0 | 2 | 12.47 | 8 | Cl.CC(COc1ccccc1)N(CCCl)Cc1ccccc1 | 13.809 | ['50860', '33582', '33675', '33579', '23367', '24431'] | 13.809419 | 3.68 | CE | 0 | 2 | 8 | ion_channels | ligand |
262 | 8,081 | phentolamine | 2 | Ligand | 281.3523 | 2.81 | 2 | 4 | 47.86 | 4 | Cc1ccc(cc1)N(CC1=NCCN1)c1cccc(O)c1 | 17.829 | ['24780', '33853', '50996', '48975', '23677', '33659', '33822', '50047', '22562', '68452', '33655', '33832', '24651', '50860', '35352', '33860', '22712', '38179', '38101', '33595', '72695', '25806', '33608', '37577', '33582', '33285', '51143', '33659', '50047', '33836', '33833', '24532', '35352', '25367', '50860', '333... | 8.914475 | 3.49 | CE | 2 | 4 | 4 | kinase | ligand |
263 | 8,093 | phenylephrine | 6 | Ligand | 167.205 | -0.439 | 3 | 3 | 52.49 | 3 | CNC[C@H](O)c1cccc(O)c1 | 47.266 | ['25990', '50995', '33853', '23981', '50047', '33659', '33822', '22478', '35352', '50860', '33655', '33832', '24651', '30879', '50047', '33285', '51143', '33582', '33595', '72695', '25806', '33608', '37577', '33822', '35352', '50860', '33302', '33675', '25367', '33304', '33674', '36357', '24651', '50860', '33285', '511... | 7.877638 | 0.0292 | CE | 3 | 3 | 3 | kinase | ligand |
264 | 8,094 | phenylephrine hydrochloride | 6 | Buffer | 203.6657 | -0.439 | 3 | 3 | 52.49 | 3 | [H+].[Cl-].CNC[C@H](O)c1cccc(O)c1 | 62.296 | ['36807', '36094', '23114', '51069', '33958', '23117', '24868', '24866', '37578', '24471', '37577', '24471', '33675', '36357', '33675', '33579', '23367', '33579', '24431', '23367', '24431'] | 10.382716 | 0.0292 | CE | 3 | 3 | 3 | ion_channels | ligand |
265 | 8,107 | phenytoin | 7 | Ligand | 252.268 | 2.32 | 2 | 2 | 58.2 | 2 | O=C1NC(=O)C(N1)(c1ccccc1)c1ccccc1 | 57.118 | ['24628', '55370', '38261', '38304', '25693', '38101', '24532', '33670', '35352', '33285', '5686', '33832', '33661', '51143', '50860', '33595', '72695', '33302', '33582', '25367', '50860', '33675', '33675', '36357', '33582', '33579', '33579', '23367', '33675', '23367', '24431', '33579', '24431', '23367', '24431'] | 8.159785 | 3.95 | CE | 2 | 2 | 2 | kinase | ligand |
266 | 8,214 | pindolol | 3 | Ligand | 248.3208 | 1.87 | 3 | 3 | 57.28 | 6 | CC(C)NCC(O)COc1cccc2[nH]ccc12 | 30.401 | ['24828', '32863', '22728', '50995', '32952', '27171', '38101', '38180', '50047', '33672', '38166', '24532', '35352', '33833', '50860', '33636', '5686', '24532', '33671', '33285', '33832', '51143', '33659', '33582', '33595', '33285', '5686', '33832', '33635', '50860', '72695', '33302', '33655', '33675', '25367', '50860... | 10.133752 | 3.48 | CE | 3 | 3 | 6 | kinase | ligand |
267 | 8,249 | piroxicam | 2 | Ligand | 331.346 | 2.46 | 2 | 5 | 99.6 | 2 | CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O | 19.49 | ['46899', '26421', '29347', '27171', '38101', '38106', '25693', '37622', '33672', '38166', '24532', '35352', '33261', '33670', '36963', '33256', '33636', '5686', '24532', '33671', '33285', '33832', '51143', '36962', '26835', '33661', '25806', '32988', '33595', '33285', '5686', '33832', '33635', '50860', '72695', '33302... | 9.74489 | 4.13 | CE | 2 | 5 | 2 | kinase | ligand |
268 | 8,321 | Polyproline | 2 | Solvent/Reagent | null | null | null | null | null | null | null | 19.592 | ['60027', '60004', '59999', '24431'] | 9.796194 | null | CE | null | null | null | kinase | solvent |
269 | 8,337 | porphyrin | 158 | Ligand | 310.352 | 1.67 | 2 | 2 | 57.36 | 0 | c1cc2cc3ccc(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3 | 1,232.549 | ['26214', '35794', '36309', '35507', '26932', '26932', '47882', '33245', '38077', '33833', '38077', '33833', '50860', '37175', '38101', '33659', '24532', '38101', '33659', '24532', '33582', '33692', '35352', '33655', '33832', '33285', '5686', '24532', '35352', '33655', '33832', '33285', '5686', '33675', '33608', '37577... | 7.800944 | 4.49 | CE | 2 | 2 | 0 | kinase | ligand |
270 | 8,346 | potassium iodide | 1 | Potential Ligand | 166.00277 | -5.992 | 0 | 0 | 0 | 0 | [K+].[I-] | 9.421 | ['26218', '26217', '35479', '33296', '24866', '33674', '37577', '33579', '36357', '23367', '24431'] | 9.420541 | - | CE | 0 | 0 | 0 | ion_channels | buffer |
271 | 8,378 | prednisolone | 7 | Ligand | 360.444 | 1.68 | 3 | 5 | 94.83 | 2 | [H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO | 51.432 | ['24261', '35346', '35344', '35342', '36885', '77166', '139590', '139592', '61313', '36699', '36841', '35350', '36838', '35789', '20156', '47909', '139588', '15734', '26878', '35341', '26764', '50858', '35350', '33822', '35341', '17087', '47788', '51689', '52396', '30879', '51958', '18059', '35341', '33822', '24651', '... | 7.347385 | 3.17 | CE | 3 | 5 | 2 | kinase | ligand |
272 | 8,382 | prednisone | 1 | Ligand | 358.4281 | 1.52 | 2 | 5 | 91.67 | 2 | [H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO | 7.141 | ['36885', '47787', '35344', '35342', '24261', '77166', '139590', '139592', '61313', '35789', '35350', '36838', '36699', '20156', '47909', '139588', '15734', '26878', '35341', '17087', '35341', '33822', '35350', '26764', '50858', '47788', '51689', '52396', '30879', '51958', '18059', '36586', '51958', '18059', '24651', '... | 7.141461 | 3.65 | CE | 2 | 5 | 2 | kinase | ligand |
273 | 8,387 | Pregnanediol | 1 | Ligand | 320.51 | 4.41 | 2 | 2 | 40.46 | 1 | C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 7.818 | ['36699', '26764', '50858', '35341', '51958', '18059', '33832', '33635', '50860', '72695', '33595', '33582', '50860', '25367', '33675', '33582', '36357', '33579', '33675', '23367', '33579', '24431', '23367', '24431'] | 7.817767 | 4.8 | CE | 2 | 2 | 1 | kinase | ligand |
274 | 8,404 | prilocaine | 2 | Ligand | 220.3107 | 2.21 | 2 | 2 | 41.13 | 5 | CCCNC(C)C(=O)Nc1ccccc1C | 20.625 | ['22475', '29347', '37622', '83821', '36963', '35352', '33256', '36962', '25806', '33285', '51143', '32988', '33285', '33304', '50860', '33302', '51143', '50860', '33675', '33582', '33302', '33582', '33579', '33675', '33675', '23367', '33579', '33579', '24431', '23367', '23367', '24431', '24431'] | 10.312533 | 2.26 | CE | 2 | 2 | 5 | kinase | ligand |
275 | 8,427 | probucol | 1 | Potential Ligand | 516.842 | 7.13 | 2 | 4 | 40.46 | 4 | CC(C)(Sc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)Sc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C | 10.336 | ['59800', '26195', '59794', '33853', '59792', '33659', '33822', '33261', '33655', '33832', '24651', '50860', '36962', '26835', '33595', '72695', '25806', '33608', '37577', '33582', '33285', '33304', '25367', '50860', '33674', '36357', '33675', '50860', '33675', '36357', '33582', '33579', '23367', '33582', '33579', '233... | 10.335514 | 8.89 | CE | 2 | 4 | 4 | proteases | ligand |
276 | 8,428 | procainamide | 4 | Ligand | 235.32546 | 1.21 | 2 | 3 | 58.36 | 6 | CCN(CC)CCNC(=O)c1ccc(N)cc1 | 39.747 | ['22702', '22645', '29347', '62733', '37622', '32988', '33659', '36963', '35352', '33256', '51143', '33655', '33832', '36962', '25806', '33285', '51143', '32988', '33302', '33595', '72695', '33285', '33304', '50860', '33302', '51143', '33675', '25367', '50860', '33675', '33582', '33302', '33579', '36357', '33582', '335... | 9.936657 | 1.23 | CE | 2 | 3 | 6 | kinase | ligand |
277 | 8,430 | procaine | 4 | Ligand | 236.3101 | 1.98 | 1 | 4 | 55.56 | 6 | CCN(CC)CCOC(=O)c1ccc(N)cc1 | 38.174 | ['36054', '48975', '50996', '33308', '62732', '22562', '50047', '36586', '35701', '33659', '33860', '22712', '35352', '50860', '36587', '36963', '33655', '33832', '33659', '50047', '33836', '33285', '51143', '33582', '72695', '36962', '25806', '33595', '33655', '33832', '35352', '50860', '33659', '33598', '33302', '336... | 9.543575 | 1.51 | CE | 1 | 4 | 6 | kinase | ligand |
278 | 8,431 | Procaine hydrochloride | 3 | Buffer | 272.77 | 1.98 | 1 | 4 | 55.56 | 6 | Cl.CCN(CC)CCOC(=O)c1ccc(N)cc1 | 36.526 | ['50860', '33582', '33675', '33579', '23367', '24431'] | 12.175289 | 1.51 | CE | 1 | 4 | 6 | ion_channels | ligand |
279 | 8,461 | promethazine | 2 | Ligand | 284.42018 | 4.5 | 0 | 3 | 6.48 | 3 | CC(CN1c2ccccc2Sc2ccccc12)N(C)C | 19.962 | ['38093', '32876', '26979', '50996', '32952', '36688', '38166', '51959', '50047', '33671', '24532', '51958', '35352', '50860', '5686', '33635', '33285', '33832', '51143', '33582', '33595', '50860', '72695', '33302', '33675', '25367', '33582', '50860', '33675', '33579', '36357', '33675', '33582', '33579', '23367', '2336... | 9.98105 | 4.13 | CE | 0 | 3 | 3 | kinase | ligand |
280 | 8,462 | promethazine hydrochloride | 1 | Buffer | 320.88 | 4.5 | 0 | 3 | 6.48 | 3 | Cl.CC(CN1c2ccccc2Sc2ccccc12)N(C)C | 11.919 | ['36807', '36094', '23114', '51069', '33958', '23117', '24868', '24866', '37578', '24471', '37577', '24471', '33675', '36357', '33675', '33579', '23367', '33579', '24431', '23367', '24431'] | 11.918569 | 4.13 | CE | 0 | 3 | 3 | ion_channels | ligand |
281 | 8,485 | Proparacaine | 1 | Ligand | 294.39 | 2.94 | 1 | 5 | 64.79 | 9 | CCCOc1ccc(cc1N)C(=O)OCCN(CC)CC | 10.055 | ['36054', '33308', '62732', '36586', '35701', '33659', '36587', '36963', '33655', '33832', '72695', '36962', '25806', '33595', '50860', '25367', '33285', '33304', '33582', '36357', '50860', '33675', '33675', '23367', '33582', '33579', '33579', '24431', '33675', '23367', '23367', '33579', '24431', '24431', '23367', '244... | 10.054928 | 2.62 | CE | 1 | 5 | 9 | kinase | ligand |
282 | 8,489 | propiconazole | 1 | Ligand | 342.22 | 3.48 | 0 | 5 | 49.17 | 5 | CCCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl | 11.002 | ['35727', '59779', '23697', '87067', '87100', '68452', '59777', '38104', '23132', '86323', '86426', '38179', '38101', '59769', '24532', '36963', '22712', '36683', '68452', '35727', '33833', '24532', '35352', '36963', '33285', '5686', '33832', '36962', '25806', '33836', '17792', '23117', '38179', '38101', '68452', '3365... | 11.001524 | 3.81 | CE | 0 | 5 | 5 | kinase | ligand |
283 | 8,499 | propranolol | 37 | Ligand | 259.34348 | 3.11 | 2 | 3 | 41.49 | 6 | CC(C)NCC(O)COc1cccc2ccccc12 | 280.071 | ['32863', '35533', '25477', '50995', '32952', '22478', '36785', '33836', '50047', '30879', '35294', '33636', '33659', '33598', '35352', '50860', '33822', '33598', '35295', '33595', '33655', '33832', '33597', '33285', '51143', '33582', '24651', '50860', '33597', '33832', '33635', '25367', '33595', '72695', '50860', '333... | 7.569484 | 3.54 | CE | 2 | 3 | 6 | kinase | ligand |
284 | 8,500 | propranolol hydrochloride | 5 | Buffer | 295.80412 | 3.11 | 2 | 3 | 41.49 | 6 | [H+].[Cl-].CC(C)NCC(O)COc1cccc2ccccc12 | 55.646 | ['36807', '36094', '23114', '51069', '33958', '23117', '24868', '24866', '37578', '24471', '37577', '24471', '33675', '36357', '33675', '33579', '23367', '33579', '24431', '23367', '24431'] | 11.129254 | 3.54 | CE | 2 | 3 | 6 | ion_channels | ligand |
285 | 8,502 | 6-propyl-2-thiouracil | 1 | Ligand | 170.232 | 1.33 | 2 | 2 | 48.65 | 2 | CCCc1cc(=O)[nH]c(=S)[nH]1 | 9.606 | ['48546', '39447', '50492', '38313', '33261', '25693', '38101', '36962', '26835', '24532', '33670', '35352', '33285', '33304', '33285', '5686', '33832', '33661', '51143', '50860', '33675', '50860', '33595', '72695', '33302', '33582', '33579', '33582', '25367', '50860', '33675', '23367', '33675', '36357', '33582', '3357... | 9.605847 | 2.26 | CE | 2 | 2 | 2 | kinase | ligand |
286 | 8,583 | Prothrombin | 1 | Solvent/Reagent | null | null | null | null | null | null | null | 12.586 | ['50860', '33582', '33675', '33579', '23367', '24431'] | 12.585644 | null | CE | null | null | null | kinase | solvent |
287 | 8,633 | puerarin | 2 | Ligand | 416.3781 | 0.409 | 6 | 9 | 160.82 | 3 | OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)ccc2c1occ(-c1ccc(O)cc1)c2=O | 20.986 | ['20857', '38755', '63161', '63299', '38757', '33822', '63299', '78616', '50753', '3992', '24651', '50860', '78616', '36963', '72544', '38443', '26004', '17087', '25806', '33608', '37577', '33582', '36963', '36962', '25806', '50860', '22727', '33659', '36586', '33304', '33674', '36357', '33675', '36962', '25806', '3328... | 10.492963 | 2.6 | CE | 6 | 9 | 3 | kinase | ligand |
288 | 8,653 | pyocyanine | 13 | Ligand | 210.236 | -0.722 | 0 | 2 | 39.83 | 0 | [O-]C1=CC=CC=2[N+](=C3C(=NC12)C=CC=C3)C | 171.093 | ['39201', '35285', '26979', '38101', '35281', '26469', '36688', '38166', '51959', '24532', '35352', '27369', '33671', '24532', '51958', '33285', '5686', '33832', '51143', '51151', '5686', '33635', '33285', '33832', '50860', '33595', '72695', '33302', '33595', '50860', '72695', '33582', '25367', '33675', '25367', '33582... | 13.161008 | 0.669 | CE | 0 | 2 | 0 | kinase | ligand |
289 | 8,665 | Pyridostigmine | 1 | Potential Ligand | 181.212 | -2.22 | 0 | 2 | 33.42 | 1 | CN(C)C(=O)Oc1ccc[n+](C)c1 | 10.283 | ['50334', '25697', '25699', '36916', '50860', '24870', '33582', '23367', '33675', '24431', '33579', '23367', '24431'] | 10.283059 | -0.318 | CE | 0 | 2 | 1 | kinase | buffer |
290 | 8,673 | pyrimethamine | 1 | Ligand | 248.711 | 2.72 | 2 | 4 | 77.82 | 2 | CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 | 8.926 | ['38338', '83403', '39447', '33860', '23132', '38313', '33659', '50047', '22712', '36683', '25693', '38101', '33655', '33832', '35352', '50860', '33836', '17792', '23117', '24532', '33670', '35352', '33595', '72695', '33285', '51143', '33582', '33659', '33598', '37578', '24471', '33285', '5686', '33832', '33661', '5114... | 8.925955 | 2.95 | CE | 2 | 4 | 2 | kinase | ligand |
291 | 8,676 | pyrimidine 2'-deoxyriboside 5'-phosphate | 9 | Buffer | 277.191 | -3.2 | 3 | 5 | 112.99 | 4 | O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)[n+]1cccnc1 | 157.485 | ['36995', '26434', '18241', '26436', '26438', '19257', '37016', '26441', '19260', '17188', '16701', '19260', '36976', '39447', '47018', '19569', '4431', '25608', '29075', '47018', '19569', '4431', '38313', '47017', '23634', '36976', '25703', '37734', '61120', '36976', '47017', '23634', '25693', '38101', '26912', '25900... | 17.498299 | -0.481 | CE | 3 | 5 | 4 | kinase | buffer |
292 | 8,682 | pyronin Y | 5 | Ligand | 302.799 | 2.66 | 0 | 2 | 19.39 | 1 | C1=CC2=C(OC=3C(C=CC(C3)=[N+](C)C)=C2)C=C1N(C)C.[Cl-] | 62.73 | ['35277', '36094', '24868', '23114', '51069', '24866', '33958', '23117', '24868', '37577', '24866', '37578', '24471', '36357', '37577', '24471', '33675', '23367', '36357', '33675', '33579', '24431', '23367', '33579', '24431', '23367', '24431'] | 12.545999 | 4.7 | CE | 0 | 2 | 1 | kinase | ligand |
293 | 8,729 | Quinoline-3-carboxamides | 1 | Ligand | 359.354 | 0.925 | 1 | 4 | 77.98 | 3 | NC(=O)c1cn(-c2ccc(F)cc2)c2cc(ccc2c1=O)-c1ccncc1 | 14.26 | ['26513', '38101', '33659', '24532', '35352', '33655', '33832', '33285', '5686', '33832', '51143', '33595', '72695', '50860', '33595', '72695', '33302', '25367', '33582', '25367', '50860', '33675', '36357', '33675', '36357', '33582', '33579', '23367', '33579', '23367', '33675', '24431', '23367', '24431', '33579', '2443... | 14.25962 | 5.47 | CE | 1 | 4 | 3 | kinase | ligand |
294 | 8,764 | mycophenolate mofetil | 1 | Ligand | 433.4947 | 2.3 | 1 | 8 | 94.53 | 9 | COc1c(C)c2COC(=O)c2c(O)c1C\\C=C(/C)CCC(=O)OCCN1CCOCC1 | 8.137 | ['37581', '33853', '25698', '33308', '50996', '25000', '33659', '33822', '36963', '36586', '35701', '50047', '33308', '38104', '35701', '33655', '33832', '24651', '50860', '36962', '25806', '36587', '36963', '35352', '36586', '35701', '24532', '36963', '33595', '72695', '25806', '33608', '37577', '33582', '33285', '333... | 8.137041 | 1.73 | CE | 1 | 8 | 9 | kinase | ligand |
295 | 8,768 | rabeprazole | 22 | Ligand | 359.443 | 2.1 | 1 | 5 | 77.1 | 8 | COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C | 227.305 | ['22715', '22063', '26421', '27171', '38101', '33261', '25693', '33672', '38166', '24532', '35352', '36962', '26835', '33670', '33636', '5686', '24532', '33671', '33285', '33832', '51143', '33304', '33661', '33595', '33285', '5686', '33832', '33635', '50860', '72695', '33302', '33675', '25367', '50860', '33595', '72695... | 10.332033 | 3.32 | CE | 1 | 5 | 8 | kinase | ligand |
296 | 8,772 | raloxifene | 4 | Ligand | 473.585 | 5.19 | 2 | 6 | 70 | 7 | S1C(=C(C2=C1C=C(O)C=C2)C(=O)C3=CC=C(OCCN4CCCCC4)C=C3)C5=CC=C(O)C=C5 | 37.258 | ['33853', '76224', '38836', '48737', '33659', '33822', '17087', '38767', '26151', '50996', '33655', '33832', '24651', '50860', '36586', '38106', '27171', '38101', '25693', '50047', '33595', '72695', '25806', '33608', '37577', '33582', '36587', '36963', '33261', '24532', '33672', '38166', '35352', '33670', '50860', '253... | 9.314622 | 5.8 | CE | 2 | 6 | 7 | kinase | ligand |
297 | 8,776 | ranitidine | 2 | Ligand | 314.404 | 0.723 | 2 | 7 | 83.58 | 10 | CN\\C(NCCSCc1ccc(CN(C)C)o1)=C/[N+]([O-])=O | 17.928 | ['24129', '50996', '35716', '16385', '38104', '25693', '50047', '35715', '72695', '33261', '26822', '24532', '36963', '33670', '35352', '50860', '51143', '25367', '36962', '26835', '33285', '5686', '33832', '36962', '25806', '33661', '51143', '33582', '33302', '36357', '33304', '50860', '33595', '72695', '33285', '3330... | 8.96415 | 3.49 | CE | 2 | 7 | 10 | kinase | ligand |
298 | 8,777 | ranitidine hydrochloride | 1 | Buffer | 350.86558 | 0.723 | 2 | 7 | 83.58 | 10 | [H+].[Cl-].CN\\C(NCCSCc1ccc(CN(C)C)o1)=C/[N+]([O-])=O | 11.743 | ['36807', '36094', '23114', '51069', '33958', '23117', '24868', '24866', '37578', '24471', '37577', '24471', '33675', '36357', '33675', '33579', '23367', '33579', '24431', '23367', '24431'] | 11.742556 | 3.49 | CE | 2 | 7 | 10 | ion_channels | ligand |
299 | 8,806 | Resazurin | 10 | Ligand | 229.189 | 1.49 | 1 | 4 | 77.38 | 0 | Oc1ccc2[n+]([O-])c3ccc(=O)cc3oc2c1 | 92.834 | ['25970', '26979', '36688', '38166', '51959', '33671', '24532', '51958', '5686', '33635', '33285', '33832', '33595', '50860', '72695', '25367', '33582', '50860', '36357', '33675', '33582', '23367', '33579', '33675', '24431', '23367', '33579', '24431', '23367', '24431'] | 9.283427 | 3.9 | CE | 1 | 4 | 0 | kinase | ligand |
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