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Lib-B-1B

E3L067300
Internal ID: LIG001870
MGD No standardized activity value Local docking-ready structure
Use for docking
Structure
/e3_file/ligand_db/generated/LIG001870/LIG001870.sdf
Basic Properties
Compound ID
E3L067300
Internal ID
LIG001870
Molecular formula
C33H28N6O5S
Molecular weight
620.691000
Exact mass
620.184189
XLogP
3.6129
TPSA
134.9900
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
45 / 7
Activity summary
No standardized activity value was imported for this source record.
InChIKey
YFGHWNQYMTUYHF-KVAAJVFYSA-N
SMILES
O=C(COc1ccccc1-c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)N/N=C/c1c(-c2ccccc2)nc2n1CCS2
Aliases
Lib-B-1B (preferred) MolGlueDB:867 (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 MGDB867 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(COc1ccccc1-c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)N/N=C/c1c(-c2ccccc2)nc2n1CCS2 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001870/LIG001870.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001870/LIG001870.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001870/LIG001870.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001870/LIG001870.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001870/LIG001870.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.