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US12269819, Example B1

E3L036759
Internal ID: BDB036759
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB036759/BDB036759.sdf
Basic Properties
Compound ID
E3L036759
Internal ID
BDB036759
Molecular formula
C32H36FN5O6
Molecular weight
605.667000
Exact mass
605.264962
XLogP
2.2806
TPSA
133.4100
HBA / HBD
9 / 3
Rotatable bonds
11
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 410.00000000 nM
1 activity record(s) imported
InChIKey
ODWDKXZKNKOCPB-GGEKVXJASA-N
SMILES
CN(CCN(C)c1ccc(OCc2ccccc2)cc1)C(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
Aliases
BDBM731633 (preferred) US12269819, Example B1 (source_name) BDBM731633 (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:BDBM731633 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM731633 Open - 10.7270/Q2930ZRW
PubChem CID155201848 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCN(C)c1ccc(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/BDB036759/BDB036759.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036759/BDB036759.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036759/BDB036759.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036759/BDB036759.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036759/BDB036759.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM731633 IC50 410 nM Moderate DOI: 10.7270/Q2930ZRW 1