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40

E3L065694
Internal ID: LIG000264
MGD No standardized activity value Local docking-ready structure
Use for docking
Structure
/e3_file/ligand_db/generated/LIG000264/LIG000264.sdf
Basic Properties
Compound ID
E3L065694
Internal ID
LIG000264
Molecular formula
C23H17Cl2N5O2
Molecular weight
466.328000
Exact mass
465.075930
XLogP
4.9608
TPSA
99.7700
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
No standardized activity value was imported for this source record.
InChIKey
DCPUWHPUJFAXLO-UHFFFAOYSA-N
SMILES
O=C(NCc1ccc(-c2ccccn2)cc1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl
Aliases
40 (preferred) MolGlueDB:881 (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 MGDB881 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1ccc(-c2ccccn2)cc1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000264/LIG000264.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000264/LIG000264.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000264/LIG000264.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000264/LIG000264.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000264/LIG000264.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.