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dBET57

E3L065676
Internal ID: LIG000246
MGD No standardized activity value Local docking-ready structure
Use for docking
Structure
/e3_file/ligand_db/generated/LIG000246/LIG000246.sdf
Basic Properties
Compound ID
E3L065676
Internal ID
LIG000246
Molecular formula
C34H31ClN8O5S
Molecular weight
699.193000
Exact mass
698.182665
XLogP
3.8192
TPSA
167.7500
HBA / HBD
10 / 3
Rotatable bonds
8
Heavy atoms / rings
49 / 7
Activity summary
No standardized activity value was imported for this source record.
InChIKey
CZRLOIDJCMKJHE-UXMRNZNESA-N
SMILES
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCNc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
Aliases
dBET57 (preferred) MolGlueDB:264 (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 MGDB264 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCNc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000246/LIG000246.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000246/LIG000246.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000246/LIG000246.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000246/LIG000246.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000246/LIG000246.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.