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9a

E3L067125
Internal ID: LIG001695
MGD No standardized activity value Local docking-ready structure
Use for docking
Structure
/e3_file/ligand_db/generated/LIG001695/LIG001695.sdf
Basic Properties
Compound ID
E3L067125
Internal ID
LIG001695
Molecular formula
C26H27ClF4N6O3
Molecular weight
582.986000
Exact mass
582.176929
XLogP
4.3976
TPSA
104.5400
HBA / HBD
8 / 3
Rotatable bonds
5
Heavy atoms / rings
40 / 6
Activity summary
No standardized activity value was imported for this source record.
InChIKey
WAMJDHFDXROKDA-SPLOXXLWSA-N
SMILES
Cn1c(=O)c2c(c3cc(Nc4nc(N5CCC(F)(F)[C@@H](CO)C5)ncc4Cl)ccc31)N[C@H](C1CC1)C(F)(F)CO2
Aliases
9a (preferred) MolGlueDB:530 (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 MGDB530 Open -
BindingDB
Related evidence		 BDBM50606281 Open - 10.7270/Q2RJ4PKC; 10.7270/Q23B6472 PMID: 35653645
same_connectivity_stereo_or_protonation_diff; Tanimoto 1.000000
BindingDB
Related evidence		 BDBM50606282 Open - 10.7270/Q2RJ4PKC; 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:BDBM50606281 BDBM50606281 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant - Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs
BindingDB:BDBM50606281 BDBM50606281 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant 1.000000
chiral 0.795455 		Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review
BindingDB:BDBM50606282 BDBM50606282 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant - Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs
BindingDB:BDBM50606282 BDBM50606282 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant 1.000000
chiral 0.891566 		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 Cn1c(=O)c2c(c3cc(Nc4nc(N5CCC(F)(F)[C@@H](CO)C5)ncc4Cl)ccc31)N[C@H](C1CC1)C(F)(F)CO2 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001695/LIG001695.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001695/LIG001695.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001695/LIG001695.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001695/LIG001695.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001695/LIG001695.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.