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PVTX-405(16a)

E3L066828
Internal ID: LIG001398
MGD No standardized activity value Local docking-ready structure
Use for docking
Structure
/e3_file/ligand_db/generated/LIG001398/LIG001398.sdf
Basic Properties
Compound ID
E3L066828
Internal ID
LIG001398
Molecular formula
C30H31N5O4
Molecular weight
525.609000
Exact mass
525.237604
XLogP
2.7743
TPSA
96.7700
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
39 / 7
Activity summary
No standardized activity value was imported for this source record.
InChIKey
SITNTOVOBBQZJQ-RUZDIDTESA-N
SMILES
Cn1cc(-c2cccc(CN3CCC4(CC3)COc3c4ccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)c2)cn1
Aliases
PVTX-405(16a) (preferred) MolGlueDB:1468 (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 MGDB1468 Open -
BindingDB
Related evidence		 BDBM756523 Open - 10.7270/Q21V5KQW
same_connectivity_stereo_or_protonation_diff; Tanimoto -
BindingDB
Related evidence		 BDBM756529 Open - 10.7270/Q21V5KQW
same_connectivity_stereo_or_protonation_diff; Tanimoto -
BindingDB
Related evidence		 BDBM756530 Open - 10.7270/Q21V5KQW
same_connectivity_stereo_or_protonation_diff; Tanimoto -
BindingDB
Related evidence		 BDBM756531 Open - 10.7270/Q21V5KQW
same_connectivity_stereo_or_protonation_diff; Tanimoto -
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM756523 BDBM756523 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant - Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs
BindingDB:BDBM756529 BDBM756529 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant - Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs
BindingDB:BDBM756530 BDBM756530 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant - Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs
BindingDB:BDBM756531 BDBM756531 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant - Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cccc(CN3CCC4(CC3)COc3c4ccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)c2)cn1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001398/LIG001398.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001398/LIG001398.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001398/LIG001398.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001398/LIG001398.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001398/LIG001398.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.