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US12269819, Example B10

E3L036768
Internal ID: BDB036768
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB036768/BDB036768.sdf
Basic Properties
Compound ID
E3L036768
Internal ID
BDB036768
Molecular formula
C24H28FN5O6
Molecular weight
501.515000
Exact mass
501.202362
XLogP
0.3437
TPSA
150.9900
HBA / HBD
9 / 5
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 460.00000000 nM
1 activity record(s) imported
InChIKey
KLXMSTAUDZATPM-BMXMUORJSA-N
SMILES
COc1ccccc1NCCNC(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
Aliases
BDBM731642 (preferred) US12269819, Example B10 (source_name) BDBM731642 (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:BDBM731642 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM731642 Open - 10.7270/Q2930ZRW
PubChem CID155201802 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1NCCNC(=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/BDB036768/BDB036768.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036768/BDB036768.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036768/BDB036768.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036768/BDB036768.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036768/BDB036768.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM731642 IC50 460 nM Moderate DOI: 10.7270/Q2930ZRW 1