< Back to small molecule database

10

E3L066034
Internal ID: LIG000604
MGD No standardized activity value Local docking-ready structure
Use for docking
Structure
/e3_file/ligand_db/generated/LIG000604/LIG000604.sdf
Basic Properties
Compound ID
E3L066034
Internal ID
LIG000604
Molecular formula
C35H44N8O2
Molecular weight
608.791000
Exact mass
608.358723
XLogP
5.9627
TPSA
129.8800
HBA / HBD
8 / 4
Rotatable bonds
11
Heavy atoms / rings
45 / 8
Activity summary
No standardized activity value was imported for this source record.
InChIKey
IEKSNRZAVYTWFY-LYNJVBHRSA-N
SMILES
CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccc(C(=O)NC45C[C@H]6C[C@H](C4)C[C@@H](C5)C6)cn3)cc2)c2ncn(C(C)C)c2n1
Aliases
10 (preferred) MolGlueDB:200 (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 MGDB200 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccc(C(=O)NC45C[C@H]6C[C@H](C4)C[C@@H](C5)C6)cn3)cc2)c2ncn(C(C)C)c2n1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000604/LIG000604.sdf Fallback generation; Open Babel warned that one stereocenter could not be corrected
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000604/LIG000604.mol2 Generated from fallback SDF; stereocenter warning requires review
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000604/LIG000604.pdbqt Generated from fallback SDF; stereocenter warning requires review
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000604/LIG000604.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000604/LIG000604.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.