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US12269819, Example B5

E3L036763
Internal ID: BDB036763
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB036763/BDB036763.sdf
Basic Properties
Compound ID
E3L036763
Internal ID
BDB036763
Molecular formula
C31H34FN5O6
Molecular weight
591.640000
Exact mass
591.249312
XLogP
2.2563
TPSA
142.2000
HBA / HBD
9 / 4
Rotatable bonds
11
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 680.00000000 nM
1 activity record(s) imported
InChIKey
BHLLKGQPVFBVOB-HBMYTODVSA-N
SMILES
CN(CCNc1ccc(OCc2ccccc2)cc1)C(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
Aliases
BDBM731637 (preferred) US12269819, Example B5 (source_name) BDBM731637 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM731637 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM731637 Open - 10.7270/Q2930ZRW
PubChem CID155201804 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCNc1ccc(OCc2ccccc2)cc1)C(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036763/BDB036763.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036763/BDB036763.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036763/BDB036763.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036763/BDB036763.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036763/BDB036763.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM731637 IC50 680 nM Moderate DOI: 10.7270/Q2930ZRW 1