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US12269819, Example B20

E3L036777
Internal ID: BDB036777
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB036777/BDB036777.sdf
Basic Properties
Compound ID
E3L036777
Internal ID
BDB036777
Molecular formula
C26H32FN5O6
Molecular weight
529.569000
Exact mass
529.233662
XLogP
1.0760
TPSA
142.2000
HBA / HBD
9 / 4
Rotatable bonds
10
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 290.00000000 nM
1 activity record(s) imported
InChIKey
DWHKXMFHTDXKAL-AUOTXKHZSA-N
SMILES
COc1ccc(NCCN(C)C(=O)C[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)cc1
Aliases
BDBM731653 (preferred) US12269819, Example B20 (source_name) BDBM731653 (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:BDBM731653 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM731653 Open - 10.7270/Q2930ZRW
PubChem CID155201795 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NCCN(C)C(=O)C[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036777/BDB036777.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036777/BDB036777.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036777/BDB036777.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036777/BDB036777.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036777/BDB036777.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM731653 IC50 290 nM Moderate DOI: 10.7270/Q2930ZRW 1