< Back to small molecule database

GBD-16

E3L066922
Internal ID: LIG001492
MGD No standardized activity value Local docking-ready structure
Use for docking
Structure
/e3_file/ligand_db/generated/LIG001492/LIG001492.sdf
Basic Properties
Compound ID
E3L066922
Internal ID
LIG001492
Molecular formula
C42H43N9O8
Molecular weight
801.861000
Exact mass
801.323459
XLogP
3.9679
TPSA
213.2000
HBA / HBD
13 / 3
Rotatable bonds
15
Heavy atoms / rings
59 / 8
Activity summary
No standardized activity value was imported for this source record.
InChIKey
UCTGQBPFCSBHTA-TUDONDPESA-N
SMILES
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)CCOCCOCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
Aliases
GBD-16 (preferred) MolGlueDB:833 (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 MGDB833 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)CCOCCOCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001492/LIG001492.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001492/LIG001492.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001492/LIG001492.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001492/LIG001492.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001492/LIG001492.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.