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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
38,600 | 355,510 | cefotiam | 1 | Ligand | 525.628 | 0.488 | 3 | 13 | 172.46 | 10 | [H][C@]12SCC(CSc3nnnn3CCN(C)C)=C(N1C(=O)[C@@]2([H])NC(=O)Cc1csc(N)n1)C(O)=O | 11.442 | ['23066', '72588', '88225', '38311', '50860', '27933', '27933', '35627', '27171', '38101', '38106', '33582', '25558', '35627', '25558', '24995', '33672', '38166', '24532', '35352', '33261', '33675', '24531', '38101', '24995', '24531', '38101', '23443', '37622', '33636', '5686', '24532', '33671', '33285', '33832', '5114... | 11.441515 | 2.08 | ED | 3 | 13 | 10 | gpcrs | ligand |
38,601 | 364,453 | carprofen | 4 | Ligand | 273.714 | 4.1 | 2 | 1 | 53.09 | 2 | CC(C(O)=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21 | 39.559 | ['48513', '36683', '39205', '17792', '23117', '38101', '26979', '33285', '37578', '24471', '24532', '35352', '36688', '38166', '51959', '50860', '24471', '37577', '33675', '33285', '5686', '33832', '51143', '33671', '24532', '51958', '33582', '33675', '36357', '33579', '50860', '33595', '72695', '33302', '5686', '33635... | 9.889676 | 5.21 | ED | 2 | 1 | 2 | gpcrs | ligand |
38,602 | 367,163 | darunavir | 1 | Ligand | 547.664 | 1.95 | 3 | 8 | 140.42 | 11 | [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 | 9.811 | ['47790', '23003', '35358', '27171', '38104', '33308', '33552', '33256', '33261', '33672', '38166', '24532', '36963', '36586', '35701', '33424', '32988', '36962', '26835', '33636', '5686', '24532', '33671', '33285', '33832', '36962', '25806', '36587', '36963', '33241', '26835', '51143', '33304', '33595', '33285', '5686... | 9.811448 | 4.07 | ED | 3 | 8 | 11 | gpcrs | ligand |
38,603 | 421,707 | abacavir | 2 | Ligand | 286.339 | 1.22 | 3 | 7 | 101.88 | 4 | Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO)C=C3)c2n1 | 18.694 | ['38001', '22527', '26401', '35875', '27171', '38101', '33833', '33672', '38166', '24532', '35352', '33659', '33636', '5686', '24532', '33671', '33285', '33832', '51143', '33655', '33595', '33285', '5686', '33832', '33635', '50860', '72695', '33302', '25367', '50860', '33595', '72695', '33582', '33675', '36357', '33582... | 9.346821 | 3.17 | ED | 3 | 7 | 4 | gpcrs | ligand |
38,604 | 425,902 | propiophenone | 1 | Solvent/Reagent | 134.1751 | 2.26 | 0 | 1 | 17.07 | 2 | CCC(=O)c1ccccc1 | 11.695 | ['76224', '17087', '36586', '36587', '36963', '72695', '36962', '25806', '50860', '25367', '33285', '33304', '33582', '36357', '50860', '33675', '33675', '23367', '33582', '33579', '33579', '24431', '33675', '23367', '23367', '33579', '24431', '24431', '23367', '24431'] | 11.694671 | 1.87 | ED | 0 | 1 | 2 | gpcrs | solvent |
38,605 | 453,011 | ciclopirox | 1 | Ligand | 207.2689 | 2.03 | 1 | 3 | 42.23 | 1 | Cc1cc(C2CCCCC2)n(O)c(=O)c1 | 11.655 | ['38183', '23445', '87130', '26421', '24650', '24995', '38183', '23445', '25693', '38101', '37622', '23443', '26421', '24650', '24995', '24532', '33670', '35352', '36963', '33256', '32988', '25693', '38101', '37622', '23443', '33285', '5686', '33832', '33661', '51143', '36962', '25806', '32988', '24532', '33670', '3535... | 11.654754 | 3.13 | ED | 1 | 3 | 1 | gpcrs | ligand |
38,606 | 471,744 | imipenem | 1 | Ligand | 299.3472 | -0.403 | 4 | 5 | 113.72 | 7 | [H]C(=N)NCCSC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])C1)C(O)=O | 17.093 | ['88225', '46633', '27933', '38101', '27171', '35627', '25558', '24532', '35352', '33672', '38166', '24995', '24531', '38101', '33285', '5686', '33832', '51143', '33636', '24532', '33671', '23443', '38101', '37622', '24532', '35352', '50860', '33595', '72695', '33302', '33285', '5686', '33832', '33635', '32988', '24532... | 17.092833 | 0.295 | ED | 4 | 5 | 7 | gpcrs | ligand |
38,607 | 472,805 | ouabain | 6 | Ligand | 584.6525 | -2 | 8 | 12 | 206.6 | 4 | [H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O | 49.96 | ['38092', '26764', '27848', '36862', '38195', '19129', '74634', '83970', '35341', '26547', '36860', '36848', '136889', '36841', '50523', '26766', '24400', '51958', '18059', '35315', '35350', '35341', '37581', '24129', '25000', '35341', '63161', '33832', '33635', '50860', '24400', '33822', '51958', '18059', '25000', '38... | 8.326595 | 0.209 | ED | 8 | 12 | 4 | gpcrs | buffer |
38,608 | 474,053 | cefazolin | 6 | Ligand | 454.511 | -0.579 | 2 | 12 | 156.09 | 7 | [C@]12(N(C(=C(CS1)CSC3=NN=C(S3)C)C(=O)O)C([C@H]2NC(=O)CN4C=NN=N4)=O)[H] | 52.045 | ['23066', '38099', '35689', '88225', '38311', '25693', '68452', '27933', '27933', '35627', '27171', '38101', '38106', '24532', '33670', '38179', '25558', '35627', '25558', '24995', '33672', '38166', '24532', '35352', '33261', '33285', '5686', '33832', '33661', '33833', '24531', '38101', '24995', '24531', '38101', '2344... | 8.674136 | 2.62 | ED | 2 | 12 | 7 | gpcrs | ligand |
38,609 | 478,164 | cefepime | 5 | Ligand | 480.561 | -0.787 | 2 | 10 | 150.04 | 7 | [H][C@]12SCC(C[N+]3(C)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O | 44.206 | ['23066', '36816', '38311', '25698', '35352', '27933', '35627', '27171', '38101', '38106', '36963', '33285', '51143', '35627', '25558', '24995', '33672', '38166', '24532', '35352', '33261', '36962', '25806', '50860', '33302', '24995', '24531', '38101', '23443', '37622', '33636', '5686', '24532', '33671', '33285', '3383... | 8.841256 | 2.72 | ED | 2 | 10 | 7 | gpcrs | ligand |
38,610 | 479,072 | 2-aminopurine | 2 | Solvent/Reagent | 135.1267 | -0.0545 | 2 | 4 | 80.48 | 0 | Nc1ncc2nc[nH]c2n1 | 21.071 | ['20702', '67142', '22527', '33832', '26401', '72695', '33595', '35875', '50860', '25367', '27171', '38101', '33833', '33582', '36357', '33672', '38166', '24532', '35352', '33659', '33675', '23367', '33636', '5686', '24532', '33671', '33285', '33832', '51143', '33655', '33579', '24431', '33595', '33285', '5686', '33832... | 10.535582 | 1.92 | ED | 2 | 4 | 0 | gpcrs | solvent |
38,611 | 490,877 | didanosine | 1 | Ligand | 236.2273 | -1.2 | 2 | 6 | 93.03 | 2 | OC[C@@H]1CC[C@@H](O1)n1cnc2c1nc[nH]c2=O | 9.538 | ['48442', '47945', '60173', '23636', '26394', '33838', '26401', '21731', '26912', '61120', '35875', '35352', '63161', '63299', '38104', '25693', '51143', '33833', '27171', '38101', '33285', '51143', '63299', '78616', '24532', '36963', '33670', '33302', '33659', '33672', '38166', '35352', '50860', '33302', '78616', '369... | 9.538149 | 1.46 | ED | 2 | 6 | 2 | gpcrs | buffer |
38,612 | 507,393 | taurine zwitterion | 1 | Buffer/Salt | 125.147 | -2.04 | 1 | 3 | 84.84 | 2 | [NH3+]CCS([O-])(=O)=O | 8.029 | ['27369', '51151', '72695', '50860', '25367', '33582', '36357', '33675', '23367', '33579', '24431', '23367', '24431'] | 8.028598 | -0.0927 | ED | 1 | 3 | 2 | gpcrs | buffer |
38,613 | 517,248 | bufalin | 19 | Ligand | 386.5244 | 4.3 | 2 | 4 | 70.67 | 1 | [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)c3ccc(=O)oc3)[C@@]1(C)CC[C@H](O)C2 | 217.862 | ['36836', '36862', '36834', '35681', '36860', '35350', '30879', '33822', '35341', '24651', '50860', '51958', '18059', '25806', '33608', '37577', '33582', '33832', '33635', '50860', '33304', '33674', '36357', '33675', '72695', '33595', '33582', '33675', '33579', '23367', '50860', '25367', '33579', '23367', '24431', '335... | 11.466412 | 4.9 | ED | 2 | 4 | 1 | gpcrs | ligand |
38,614 | 545,959 | homovanillic acid | 1 | Ligand | 182.1733 | 1.04 | 2 | 3 | 66.76 | 3 | COc1cc(CC(O)=O)ccc1O | 9.276 | ['134251', '25384', '25235', '33853', '33575', '51683', '33659', '33822', '36586', '35605', '64709', '35618', '22712', '33655', '33832', '24651', '50860', '36587', '36963', '24833', '25698', '33659', '33836', '33595', '72695', '25806', '33608', '37577', '33582', '36962', '24651', '36963', '33655', '33832', '33659', '33... | 9.276014 | 1.64 | ED | 2 | 3 | 3 | gpcrs | ligand |
38,615 | 560,555 | cefditoren pivoxil | 1 | Ligand | 620.721 | 2.22 | 2 | 14 | 175.4 | 9 | [H][C@]12SCC(\\C=C/c3scnc3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(=O)OCOC(=O)C(C)(C)C | 12.84 | ['136685', '38418', '36816', '35995', '50784', '59769', '48901', '25698', '35352', '27933', '35627', '27171', '38101', '38106', '33308', '36963', '38106', '68452', '33285', '51143', '35627', '25558', '24995', '33672', '38166', '24532', '35352', '33261', '36586', '35701', '36962', '25806', '33261', '24532', '38179', '38... | 12.839588 | 4.15 | ED | 2 | 14 | 9 | gpcrs | ligand |
38,616 | 566,274 | malonaldehyde | 3 | Solvent/Reagent | 72.0627 | -0.156 | 0 | 2 | 34.14 | 2 | O=CCC=O | 21.289 | ['38124', '17478', '36586', '36587', '36963', '72695', '36962', '25806', '50860', '25367', '33285', '33304', '33582', '36357', '50860', '33675', '33675', '23367', '33582', '33579', '33579', '24431', '33675', '23367', '23367', '33579', '24431', '24431', '23367', '24431'] | 7.096417 | -0.539 | ED | 0 | 2 | 2 | gpcrs | solvent |
38,617 | 566,789 | ethylaminium | 1 | Solvent/Reagent | 46.0916 | -0.064 | 1 | 0 | 27.64 | 0 | CC[NH3+] | 9.81 | ['35274', '25697', '51143', '33702', '25699', '36916', '33302', '36916', '36358', '50860', '24870', '33675', '24870', '36357', '33582', '23367', '33579', '23367', '33675', '24431', '23367', '24431', '33579', '24431', '23367', '24431'] | 9.810301 | -1.21 | ED | 1 | 0 | 0 | gpcrs | solvent |
38,618 | 575,568 | atovaquone | 5 | Ligand | 366.837 | 4.94 | 1 | 3 | 54.37 | 2 | OC1=C([C@H]2CC[C@@H](CC2)c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O | 50.425 | ['83403', '132157', '23132', '132155', '132142', '22712', '36683', '132130', '25481', '25830', '33836', '17792', '23117', '36141', '33822', '33659', '33598', '33285', '37578', '24471', '3992', '24651', '50860', '33655', '33832', '33597', '50860', '24471', '37577', '33675', '17087', '25806', '33608', '33582', '33595', '... | 10.084931 | 5.93 | ED | 1 | 3 | 2 | gpcrs | ligand |
38,619 | 585,948 | felodipine | 7 | Ligand | 384.254 | 5.05 | 1 | 5 | 64.63 | 4 | CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(Cl)c1Cl)C(=O)OC | 72.273 | ['50075', '23697', '23990', '25248', '26421', '23132', '33308', '25693', '38101', '22712', '36683', '36586', '35701', '24532', '33670', '35352', '33836', '17792', '23117', '36587', '36963', '33285', '5686', '33832', '33661', '51143', '33659', '33598', '37578', '24471', '72695', '36962', '25806', '50860', '33595', '7269... | 10.324723 | 5.78 | ED | 1 | 5 | 4 | gpcrs | ligand |
38,620 | 589,779 | piperidinium | 3 | Solvent/Reagent | 86.156 | 1.82 | 1 | 0 | 16.61 | 0 | C1CCCC[NH2+]1 | 24.391 | ['137419', '35274', '25697', '51143', '33702', '25699', '36916', '33302', '36916', '36358', '50860', '24870', '33675', '24870', '36357', '33582', '23367', '33579', '23367', '33675', '24431', '23367', '24431', '33579', '24431', '23367', '24431'] | 8.130314 | 1.37 | ED | 1 | 0 | 0 | gpcrs | solvent |
38,621 | 597,326 | pyridoxal 5'-phosphate(2-) | 2 | Buffer | 245.126 | -0.799 | 1 | 7 | 122.61 | 4 | [H]C(=O)c1c(COP([O-])([O-])=O)cnc(C)c1O | 20.189 | ['176894', '27306', '58945', '26421', '75769', '25696', '26079', '25693', '38101', '36963', '35352', '25699', '22563', '36359', '24532', '33670', '35352', '36962', '25806', '33285', '51143', '50860', '24870', '33241', '36360', '33285', '5686', '33832', '33661', '51143', '33304', '50860', '33302', '33582', '23367', '375... | 10.094628 | 0.162 | ED | 1 | 7 | 4 | gpcrs | buffer |
38,622 | 600,103 | daptomycin | 7 | Potential Ligand | 1,620.6706 | -1.31 | 22 | 24 | 702.02 | 35 | CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)c2ccccc2N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)[C@H](C)CC(O)=O | 65.101 | ['46895', '25106', '24533', '51026', '25061', '16670', '18059', '26188', '63944', '23449', '33595', '25903', '46895', '37622', '50047', '50860', '36963', '25000', '51026', '16670', '25367', '18059', '36963', '35352', '33256', '50860', '33582', '36962', '25806', '33308', '38104', '35701', '33595', '37622', '50047', '363... | 9.300209 | 2.05 | ED | 22 | 24 | 35 | gpcrs | ligand |
38,623 | 608,828 | enfuvirtide | 1 | Potential Ligand | 4,491.876 | -15.3784 | 63 | 60 | null | 151 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)... | 10.036 | ['15841', '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', '23367', '335... | 10.035796 | - | ED | null | null | null | gpcrs | ligand |
38,624 | 613,010 | cocaine hydrochloride | 1 | Buffer | 339.814 | 2.47 | 1 | 4 | 57.04 | 3 | [Cl-].[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)[NH+]2C | 10.728 | ['36807', '36094', '23114', '51069', '33958', '23117', '24868', '24866', '37578', '24471', '37577', '24471', '33675', '36357', '33675', '33579', '23367', '33579', '24431', '23367', '24431'] | 10.727509 | 2.07 | ED | 1 | 4 | 3 | ion_channels | ligand |
38,625 | 617,099 | carbimazole | 1 | Ligand | 186.231 | 0.44 | 0 | 5 | 36.16 | 1 | CCOC(=O)n1ccn(C)c1=S | 10.878 | ['23003', '139340', '33308', '24780', '51276', '36586', '35701', '23677', '50492', '36587', '36963', '68452', '33261', '72695', '36962', '25806', '38179', '38101', '26835', '50860', '25367', '33285', '33304', '33833', '24532', '35352', '33582', '36357', '50860', '33675', '33659', '24532', '33285', '5686', '33832', '511... | 10.878225 | 2.1 | ED | 0 | 5 | 1 | gpcrs | ligand |
38,626 | 643,228 | betaxolol hydrochloride | 1 | Buffer | 343.889 | 2.89 | 2 | 3 | 55.3 | 11 | [Cl-].CC(C)[NH2+]CC(O)COc1ccc(CCOCC2CC2)cc1 | 13.519 | ['36807', '36094', '23114', '51069', '33958', '23117', '24868', '24866', '37578', '24471', '37577', '24471', '33675', '36357', '33675', '33579', '23367', '33579', '24431', '23367', '24431'] | 13.518617 | 2.93 | ED | 2 | 3 | 11 | ion_channels | ligand |
38,627 | 645,509 | diltiazem hydrochloride | 2 | Buffer | 450.979 | 2.89 | 0 | 6 | 59.08 | 6 | Cl.COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O | 23.833 | ['36807', '36094', '23114', '51069', '33958', '23117', '24868', '24866', '37578', '24471', '37577', '24471', '33675', '36357', '33675', '33579', '23367', '33579', '24431', '23367', '24431'] | 11.916684 | 3.04 | ED | 0 | 6 | 6 | ion_channels | ligand |
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