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US12269819, Example B17

E3L036775
Internal ID: BDB036775
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB036775/BDB036775.sdf
Basic Properties
Compound ID
E3L036775
Internal ID
BDB036775
Molecular formula
C24H29FN6O6
Molecular weight
516.530000
Exact mass
516.213261
XLogP
0.3928
TPSA
152.8800
HBA / HBD
10 / 4
Rotatable bonds
10
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 740.00000000 nM
1 activity record(s) imported
InChIKey
CPJMAXQDKNMYTC-YDXQKAQTSA-N
SMILES
COc1ccc(NCCNC(=O)[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2OC)cn1
Aliases
BDBM731651 (preferred) US12269819, Example B17 (source_name) BDBM731651 (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:BDBM731651 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM731651 Open - 10.7270/Q2930ZRW
PubChem CID155201752 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NCCNC(=O)[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2OC)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036775/BDB036775.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036775/BDB036775.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036775/BDB036775.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036775/BDB036775.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036775/BDB036775.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM731651 IC50 740 nM Moderate DOI: 10.7270/Q2930ZRW 1