E3Docker 2.0

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CCT373566

E3L065924

Internal ID: LIG000494

MGD No standardized activity value Local docking-ready structure

Use for docking

Structure

/e3_file/ligand_db/generated/LIG000494/LIG000494.sdf

Basic Properties

Compound ID

E3L065924

Internal ID

LIG000494

Molecular formula

C26H29ClF2N6O3

Molecular weight

547.006000

Exact mass

546.195773

XLogP

4.1508

TPSA

104.5400

HBA / HBD

8 / 3

Rotatable bonds

Heavy atoms / rings

38 / 6

Activity summary

No standardized activity value was imported for this source record.

InChIKey

GSGDUDAFETZSPM-JWCWZOIMSA-N

SMILES

C[C@H]1C[C@@H](O)CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@@H](C4CC4)N3)n2)C1

Aliases

CCT373566 (preferred) MolGlueDB:26 (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	MGDB26	Open	-
BindingDB Related evidence	BDBM50606290	Open	-	10.7270/Q2RJ4PKC; 10.7270/Q23B6472 PMID: 35653645 same_connectivity_stereo_or_protonation_diff; Tanimoto 1.000000
BindingDB Related evidence	BDBM50606291	Open	-	10.7270/Q2RJ4PKC; 10.7270/Q23B6472 PMID: 35653645 same_connectivity_stereo_or_protonation_diff; Tanimoto 1.000000
BindingDB Related evidence	BDBM50606292	Open	-	10.7270/Q23B6472 PMID: 35653645 same_connectivity_stereo_or_protonation_diff; Tanimoto 1.000000
BindingDB Related evidence	BDBM50606293	Open	-	10.7270/Q23B6472 PMID: 35653645 same_connectivity_stereo_or_protonation_diff; Tanimoto 1.000000

Deduplication Evidence

Related source	Related name	Relationship	Decision	Tanimoto	Note
BindingDB:BDBM50606290	BDBM50606290	same_connectivity_stereo_or_protonation_diff	keep_bindingdb_stereo_or_protonation_variant	-	Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs
BindingDB:BDBM50606290	BDBM50606290	same_connectivity_stereo_or_protonation_diff	keep_bindingdb_stereo_or_protonation_variant	1.000000 chiral 0.888889	Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review
BindingDB:BDBM50606291	BDBM50606291	same_connectivity_stereo_or_protonation_diff	keep_bindingdb_stereo_or_protonation_variant	1.000000 chiral 0.855422	Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review
BindingDB:BDBM50606291	BDBM50606291	same_connectivity_stereo_or_protonation_diff	keep_bindingdb_stereo_or_protonation_variant	-	Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs
BindingDB:BDBM50606292	BDBM50606292	same_connectivity_stereo_or_protonation_diff	keep_bindingdb_stereo_or_protonation_variant	-	Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs
BindingDB:BDBM50606292	BDBM50606292	same_connectivity_stereo_or_protonation_diff	keep_bindingdb_stereo_or_protonation_variant	1.000000 chiral 0.865854	Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review
BindingDB:BDBM50606293	BDBM50606293	same_connectivity_stereo_or_protonation_diff	keep_bindingdb_stereo_or_protonation_variant	-	Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs
BindingDB:BDBM50606293	BDBM50606293	same_connectivity_stereo_or_protonation_diff	keep_bindingdb_stereo_or_protonation_variant	1.000000 chiral 0.878049	Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@H]1C[C@@H](O)CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@@H](C4CC4)N3)n2)C1	keep_base
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG000494/LIG000494.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG000494/LIG000494.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG000494/LIG000494.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/LIG000494/LIG000494.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/LIG000494/LIG000494.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.