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15b

E3L065511
Internal ID: LIG000081
MGD No standardized activity value Local docking-ready structure
Use for docking
Structure
/e3_file/ligand_db/generated/LIG000081/LIG000081.sdf
Basic Properties
Compound ID
E3L065511
Internal ID
LIG000081
Molecular formula
C26H29ClF2N6O2
Molecular weight
531.007000
Exact mass
530.200858
XLogP
5.1800
TPSA
84.3100
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
37 / 6
Activity summary
No standardized activity value was imported for this source record.
InChIKey
BBIACINZYUBHFF-JLCFBVMHSA-N
SMILES
C[C@@H]1CCCN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@@H](C4CC4)N3)n2)C1
Aliases
15b (preferred) MolGlueDB:13 (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 MGDB13 Open -
BindingDB
Related evidence		 BDBM50606296 Open - 10.7270/Q23B6472 PMID: 35653645
same_connectivity_stereo_or_protonation_diff; Tanimoto 1.000000
BindingDB
Related evidence		 BDBM50606297 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:BDBM50606296 BDBM50606296 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant 1.000000
chiral 0.862500 		Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review
BindingDB:BDBM50606296 BDBM50606296 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant - Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs
BindingDB:BDBM50606297 BDBM50606297 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant 1.000000
chiral 0.886076 		Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review
BindingDB:BDBM50606297 BDBM50606297 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 C[C@@H]1CCCN(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/LIG000081/LIG000081.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000081/LIG000081.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000081/LIG000081.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000081/LIG000081.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000081/LIG000081.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.