Ligand |
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| Ligand Name: (8E)-3-amino-1-methyl-15-[(1H-pyrazol-1-yl)methyl]-7,10,11,12,24,25-hexahydro-6H,18H,23H-19,22-(metheno)pyrido[4,3-j][1,9,13,17,18]benzodioxatriazacyclohenicosin-23-one | ||
| HET ID: GBT | PubChem: 134131589 | |
| DrugBank: - | ChEMBL: CHEMBL3884851 | |
| Canonical SMILES: Nc1cc2OCC/C=C/CCCOc3c(Cn4cc(C(=O)NCc2c(n1)C)cn4)ccc(c3)Cn1cccn1 | ||
| Standard InChI: InChI=1S/C29H33N7O3/c1-21-25-17-31-29(37)24-16-33-36(20-24)19-23-9-8-22(18-35-11-7-10-32-35)14-26(23)38-12-5-3-2-4-6-13-39-27(25)15-28(30)34-21/h2,4,7-11,14-16,20H,3,5-6,12-13,17-19H2,1H3,(H2,30,34)(H,31,37)/b4-2+ | ||
| Molecular Formula: C29H33N7O3 | Mol. Weight: 527.61743 | Heavy Atoms: 39 |
| Charge: 0 | Is Chiral: False | logP: 4.7995 |
| HBD: 2 | HBA: 10 | TPSA: 122.11 |
| #Bonds: 43 | #Rotatable Bonds: 2 | Shape Complexity: 0.31034482 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| BindingDB | IC50 : 2 nM/4.8nM |