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11a

E3L065996
Internal ID: LIG000566
MGD No standardized activity value Local docking-ready structure
Use for docking
Structure
/e3_file/ligand_db/generated/LIG000566/LIG000566.sdf
Basic Properties
Compound ID
E3L065996
Internal ID
LIG000566
Molecular formula
C28H34ClF2N7O2
Molecular weight
574.076000
Exact mass
573.243057
XLogP
4.7201
TPSA
87.5500
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
40 / 6
Activity summary
No standardized activity value was imported for this source record.
InChIKey
HPQGUGFUKNXBFU-PQNFPLSNSA-N
SMILES
C[C@H]1C[C@@H](N(C)C)CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@@H](C4CC4)N3)n2)C1
Aliases
11a (preferred) MolGlueDB:25 (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 MGDB25 Open -
BindingDB
Related evidence		 BDBM50606288 Open - 10.7270/Q23B6472 PMID: 35653645
same_connectivity_stereo_or_protonation_diff; Tanimoto 1.000000
BindingDB
Related evidence		 BDBM50606289 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:BDBM50606288 BDBM50606288 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant - Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs
BindingDB:BDBM50606288 BDBM50606288 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant 1.000000
chiral 0.892857 		Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review
BindingDB:BDBM50606289 BDBM50606289 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant 1.000000
chiral 0.848837 		Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review
BindingDB:BDBM50606289 BDBM50606289 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]1C[C@@H](N(C)C)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/LIG000566/LIG000566.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000566/LIG000566.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000566/LIG000566.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000566/LIG000566.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000566/LIG000566.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.