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22

E3L065920
Internal ID: LIG000490
MGD No standardized activity value Local docking-ready structure
Use for docking
Structure
/e3_file/ligand_db/generated/LIG000490/LIG000490.sdf
Basic Properties
Compound ID
E3L065920
Internal ID
LIG000490
Molecular formula
C45H50ClN5O8
Molecular weight
824.375000
Exact mass
823.334791
XLogP
6.2539
TPSA
167.3700
HBA / HBD
10 / 2
Rotatable bonds
15
Heavy atoms / rings
59 / 7
Activity summary
No standardized activity value was imported for this source record.
InChIKey
GRIRIBHJDGQONH-UHFFFAOYSA-N
SMILES
CC1(COc2ccc(C(C)(C)c3cc(Cl)c(OCC4CCN(C(=O)CCCCNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)c(C#N)c3)cc2)COC1
Aliases
22 (preferred) MolGlueDB:1553 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB1553 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(COc2ccc(C(C)(C)c3cc(Cl)c(OCC4CCN(C(=O)CCCCNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)c(C#N)c3)cc2)COC1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000490/LIG000490.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000490/LIG000490.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000490/LIG000490.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000490/LIG000490.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000490/LIG000490.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
No standardized activity value is available in the imported source data for this compound. The E3 relation and literature/source evidence above are still retained for traceability.