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ML 1-33

E3L066802
Internal ID: LIG001372
MGD No standardized activity value Local docking-ready structure
Use for docking
Structure
/e3_file/ligand_db/generated/LIG001372/LIG001372.sdf
Basic Properties
Compound ID
E3L066802
Internal ID
LIG001372
Molecular formula
C35H37ClN6O5S
Molecular weight
689.238000
Exact mass
688.223467
XLogP
6.4898
TPSA
119.2200
HBA / HBD
9 / 0
Rotatable bonds
8
Heavy atoms / rings
48 / 6
Activity summary
No standardized activity value was imported for this source record.
InChIKey
SBMAYRMTDNASET-NDEPHWFRSA-N
SMILES
CCCCOC(=O)Oc1ccc(C(=O)N2CCN(C(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)CC2)cc1
Aliases
ML 1-33 (preferred) MolGlueDB:450 (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 MGDB450 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCOC(=O)Oc1ccc(C(=O)N2CCN(C(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)CC2)cc1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001372/LIG001372.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001372/LIG001372.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001372/LIG001372.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001372/LIG001372.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001372/LIG001372.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.