Serum albumin
Target ID: CHEMBL3253
Organism: Homo sapiens
Type: SINGLE PROTEIN
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| METHOTREXATE | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | ID50: 6.2 nM |  |
| FUROSEMIDE | NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl | Ki: 100000.0 nM |  |
| AMPRENAVIR | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 | Ki: 0.16 nM |  |
| ATENOLOL | CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 | Pc: 1000000.0 cm s-1 |  |
| ACETAMINOPHEN | CC(=O)Nc1ccc(O)cc1 | Vdss: 0.95 L.kg-1 |  |
| ACEBUTOLOL | CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1 | LD50: 76.0 mg.kg-1 |  |
| AMOXICILLIN | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O | MIC: 0.021 ug.mL-1 |  |
| ATROPINE | CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2 | Ki: 0.45 nM |  |
| CAFFEINE | Cn1c(=O)c2c(ncn2C)n(C)c1=O | Vdss: 0.61 L.kg-1 |  |
| HYDROCHLOROTHIAZIDE | NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O | IC50: 181970085860998.25 nM |  |
| TRIMETHOPRIM | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | IC50: 12000.0 nM |  |
| ESTRADIOL | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | IC50: 1.5 nM |  |
| IMATINIB | Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | IC50: 40.0 nM |  |
| TAMOXIFEN | CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | IC50: 6750.0 nM |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [5*]N[5*] | 7.36 | 166 |  |
| [16*]c1ccc([16*])cc1 | 7.11 | 122 |  |
| [4*]C[8*] | 6.91 | 102 |  |
| [1*]C([6*])=O | 7.8 | 78 |  |
| [3*]O[3*] | 7.26 | 78 |  |