Ligand |
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| Ligand Name: (3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-{4-[4-(methylsulfonyl)piperazin-1-yl]phenyl}pyrrolidin-3-amine | ||
| HET ID: 6PU | PubChem: 124037107 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: CN([C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(=O)(=O)C)[C@H]1CCc2c1c(F)ccc2)C | ||
| Standard InChI: InChI=1S/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24+,25+/m1/s1 | ||
| Molecular Formula: C26H35FN4O2S | Mol. Weight: 486.6451 | Heavy Atoms: 34 |
| Charge: 0 | Is Chiral: True | logP: 3.9458 |
| HBD: 0 | HBA: 6 | TPSA: 55.48 |
| #Bonds: 41 | #Rotatable Bonds: 5 | Shape Complexity: 0.53846157 |
| Stereocomplexity: 0.15384616 | Ligand Type: Small Molecule | |
Binding Affinity |
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