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LL-K12-2

E3L066510
Internal ID: LIG001080
MGD No standardized activity value Local docking-ready structure
Use for docking
Structure
/e3_file/ligand_db/generated/LIG001080/LIG001080.sdf
Basic Properties
Compound ID
E3L066510
Internal ID
LIG001080
Molecular formula
C23H23Cl2N11O
Molecular weight
540.419000
Exact mass
539.146410
XLogP
3.0127
TPSA
125.6800
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
No standardized activity value was imported for this source record.
InChIKey
OJIOEOIKVMRCPR-UHFFFAOYSA-N
SMILES
CC(=O)N1CCN(c2nc(NCc3nc4cc(Cl)c(Cl)cc4[nH]3)c3ncn(-c4cnn(C)c4)c3n2)CC1
Aliases
LL-K12-2 (preferred) MolGlueDB:67 (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 MGDB67 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN(c2nc(NCc3nc4cc(Cl)c(Cl)cc4[nH]3)c3ncn(-c4cnn(C)c4)c3n2)CC1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001080/LIG001080.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001080/LIG001080.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001080/LIG001080.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001080/LIG001080.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001080/LIG001080.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.