Ligand |
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| Ligand Name: N~2~-[(6-chloronaphthalen-2-yl)sulfonyl]-N~2~-{(3S)-1-[(2S)-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}glycinamide | ||
| HET ID: 4O1 | PubChem: 69329613 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: CN1CCCN(CC1)C(=O)[C@@H](N1CC[C@@H](C1=O)N(S(=O)(=O)c1ccc2c(c1)ccc(c2)Cl)CC(=O)N)C | ||
| Standard InChI: InChI=1S/C25H32ClN5O5S/c1-17(24(33)29-10-3-9-28(2)12-13-29)30-11-8-22(25(30)34)31(16-23(27)32)37(35,36)21-7-5-18-14-20(26)6-4-19(18)15-21/h4-7,14-15,17,22H,3,8-13,16H2,1-2H3,(H2,27,32)/t17-,22-/m0/s1 | ||
| Molecular Formula: C25H32ClN5O5S | Mol. Weight: 550.07007 | Heavy Atoms: 37 |
| Charge: 0 | Is Chiral: True | logP: 2.7175 |
| HBD: 1 | HBA: 10 | TPSA: 132.71 |
| #Bonds: 42 | #Rotatable Bonds: 8 | Shape Complexity: 0.48 |
| Stereocomplexity: 0.08 | Ligand Type: Small Molecule | |
Binding Affinity |
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