E3Docker 2.0

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R5

E3L065662

Internal ID: LIG000232

MGD No standardized activity value Local docking-ready structure

Use for docking

Structure

/e3_file/ligand_db/generated/LIG000232/LIG000232.sdf

Basic Properties

Compound ID

E3L065662

Internal ID

LIG000232

Molecular formula

C15H17N3O3

Molecular weight

287.319000

Exact mass

287.126991

XLogP

0.5072

TPSA

87.3000

HBA / HBD

4 / 3

Rotatable bonds

Heavy atoms / rings

21 / 3

Activity summary

No standardized activity value was imported for this source record.

InChIKey

CTVJOMHYRHQHLU-UHFFFAOYSA-N

SMILES

O=C1CCC(NC(=O)C2CCNc3ccccc32)C(=O)N1

Aliases

R5 (preferred) MolGlueDB:1385 (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	MGDB1385	Open	-
BindingDB Related evidence	BDBM631105	Open	-	10.7270/Q20869GN same_connectivity_stereo_or_protonation_diff; Tanimoto 1.000000
BindingDB Related evidence	BDBM631106	Open	-	10.7270/Q20869GN same_connectivity_stereo_or_protonation_diff; Tanimoto 1.000000
BindingDB Related evidence	BDBM631110	Open	-	10.7270/Q20869GN same_connectivity_stereo_or_protonation_diff; Tanimoto 1.000000
BindingDB Related evidence	BDBM631112	Open	-	10.7270/Q20869GN same_connectivity_stereo_or_protonation_diff; Tanimoto 1.000000
BindingDB Related evidence	BDBM631116	Open	-	10.7270/Q20869GN same_connectivity_stereo_or_protonation_diff; Tanimoto 1.000000
BindingDB Related evidence	BDBM631117	Open	-	10.7270/Q20869GN same_connectivity_stereo_or_protonation_diff; Tanimoto 1.000000

Deduplication Evidence

Related source	Related name	Relationship	Decision	Tanimoto	Note
BindingDB:BDBM631105	BDBM631105	same_connectivity_stereo_or_protonation_diff	keep_bindingdb_stereo_or_protonation_variant	-	Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs
BindingDB:BDBM631105	BDBM631105	same_connectivity_stereo_or_protonation_diff	keep_bindingdb_stereo_or_protonation_variant	1.000000 chiral 0.615385	Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review
BindingDB:BDBM631106	BDBM631106	same_connectivity_stereo_or_protonation_diff	keep_bindingdb_stereo_or_protonation_variant	1.000000 chiral 0.615385	Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review
BindingDB:BDBM631106	BDBM631106	same_connectivity_stereo_or_protonation_diff	keep_bindingdb_stereo_or_protonation_variant	-	Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs
BindingDB:BDBM631110	BDBM631110	same_connectivity_stereo_or_protonation_diff	keep_bindingdb_stereo_or_protonation_variant	1.000000 chiral 0.787234	Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review
BindingDB:BDBM631110	BDBM631110	same_connectivity_stereo_or_protonation_diff	keep_bindingdb_stereo_or_protonation_variant	-	Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs
BindingDB:BDBM631112	BDBM631112	same_connectivity_stereo_or_protonation_diff	keep_bindingdb_stereo_or_protonation_variant	-	Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs
BindingDB:BDBM631112	BDBM631112	same_connectivity_stereo_or_protonation_diff	keep_bindingdb_stereo_or_protonation_variant	1.000000 chiral 0.787234	Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review
BindingDB:BDBM631116	BDBM631116	same_connectivity_stereo_or_protonation_diff	keep_bindingdb_stereo_or_protonation_variant	-	Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs
BindingDB:BDBM631116	BDBM631116	same_connectivity_stereo_or_protonation_diff	keep_bindingdb_stereo_or_protonation_variant	1.000000 chiral 0.615385	Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review
BindingDB:BDBM631117	BDBM631117	same_connectivity_stereo_or_protonation_diff	keep_bindingdb_stereo_or_protonation_variant	1.000000 chiral 0.615385	Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review
BindingDB:BDBM631117	BDBM631117	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	O=C1CCC(NC(=O)C2CCNc3ccccc32)C(=O)N1	keep_base
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG000232/LIG000232.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG000232/LIG000232.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG000232/LIG000232.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/LIG000232/LIG000232.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/LIG000232/LIG000232.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.