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rac-dHTC1

E3L066495
Internal ID: LIG001065
MGD No standardized activity value Local docking-ready structure
Use for docking
Structure
/e3_file/ligand_db/generated/LIG001065/LIG001065.sdf
Basic Properties
Compound ID
E3L066495
Internal ID
LIG001065
Molecular formula
C33H40N8O6S
Molecular weight
676.800000
Exact mass
676.279152
XLogP
1.0508
TPSA
174.3200
HBA / HBD
8 / 4
Rotatable bonds
10
Heavy atoms / rings
48 / 7
Activity summary
No standardized activity value was imported for this source record.
InChIKey
OCUSWIZQDIUKKB-UHFFFAOYSA-N
SMILES
O=C1CC2(CCN(S(=O)(=O)NC3CCN(CCNC(=O)c4cccc(-c5cn6cc(C(=O)NC7CCC7)ccc6n5)c4)CC3)C2)C(=O)N1
Aliases
rac-dHTC1 (preferred) MolGlueDB:1397 (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 MGDB1397 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC2(CCN(S(=O)(=O)NC3CCN(CCNC(=O)c4cccc(-c5cn6cc(C(=O)NC7CCC7)ccc6n5)c4)CC3)C2)C(=O)N1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001065/LIG001065.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001065/LIG001065.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001065/LIG001065.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001065/LIG001065.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001065/LIG001065.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.