Ligand |
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| Ligand Name: 6-chloro-N-{(3S)-1-[(2S)-1-{(1R,5S)-7-[2-(methylamino)ethyl]-3,7-diazabicyclo[3.3.1]non-3-yl}-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}naphthalene-2-sulfonamide | ||
| HET ID: 44I | PubChem: 69329219 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: CNCCN1C[C@@H]2C[C@H](C1)CN(C2)C(=O)[C@@H](N1CC[C@@H](C1=O)NS(=O)(=O)c1ccc2c(c1)ccc(c2)Cl)C | ||
| Standard InChI: InChI=1S/C27H36ClN5O4S/c1-18(26(34)32-16-19-11-20(17-32)15-31(14-19)10-8-29-2)33-9-7-25(27(33)35)30-38(36,37)24-6-4-21-12-23(28)5-3-22(21)13-24/h3-6,12-13,18-20,25,29-30H,7-11,14-17H2,1-2H3/t18-,19-,20+,25-/m0/s1 | ||
| Molecular Formula: C27H36ClN5O4S | Mol. Weight: 562.12384 | Heavy Atoms: 38 |
| Charge: 0 | Is Chiral: True | logP: 3.4369 |
| HBD: 2 | HBA: 9 | TPSA: 110.44 |
| #Bonds: 46 | #Rotatable Bonds: 9 | Shape Complexity: 0.5555556 |
| Stereocomplexity: 0.14814815 | Ligand Type: Small Molecule | |
Binding Affinity |
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