Ligand |
||
 | ||
| Ligand Name: 2-[2-[1-[2-(3,4-dichlorophenyl)ethyl]azetidin-3-yl]oxyphenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide | ||
| HET ID: 6T1 | PubChem: 122705797 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: O=C(c1ccnc(c1)c1ccccc1OC1CN(C1)CCc1ccc(c(c1)Cl)Cl)NCCCN1CCCC1 | ||
| Standard InChI: InChI=1S/C30H34Cl2N4O2/c31-26-9-8-22(18-27(26)32)11-17-36-20-24(21-36)38-29-7-2-1-6-25(29)28-19-23(10-13-33-28)30(37)34-12-5-16-35-14-3-4-15-35/h1-2,6-10,13,18-19,24H,3-5,11-12,14-17,20-21H2,(H,34,37) | ||
| Molecular Formula: C30H34Cl2N4O2 | Mol. Weight: 553.5226 | Heavy Atoms: 38 |
| Charge: 0 | Is Chiral: False | logP: 5.8435 |
| HBD: 1 | HBA: 6 | TPSA: 57.7 |
| #Bonds: 42 | #Rotatable Bonds: 12 | Shape Complexity: 0.4 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
|
| Database Name | Value |
| Binding MOAD | IC50 : 12 nM |