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ML 1-55

E3L066115
Internal ID: LIG000685
MGD No standardized activity value Local docking-ready structure
Use for docking
Structure
/e3_file/ligand_db/generated/LIG000685/LIG000685.sdf
Basic Properties
Compound ID
E3L066115
Internal ID
LIG000685
Molecular formula
C35H40ClN5O4S
Molecular weight
662.256000
Exact mass
661.248953
XLogP
8.5686
TPSA
107.7000
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
46 / 5
Activity summary
No standardized activity value was imported for this source record.
InChIKey
JBEJPXQZHLEYQJ-SANMLTNESA-N
SMILES
COC(=O)Oc1cc(NC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)c(C(C)(C)C)cc1C(C)(C)C
Aliases
ML 1-55 (preferred) MolGlueDB:611 (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 MGDB611 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)Oc1cc(NC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)c(C(C)(C)C)cc1C(C)(C)C keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000685/LIG000685.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000685/LIG000685.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000685/LIG000685.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000685/LIG000685.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000685/LIG000685.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.