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US12269819, Example 24

E3L036741
Internal ID: BDB036741
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB036741/BDB036741.sdf
Basic Properties
Compound ID
E3L036741
Internal ID
BDB036741
Molecular formula
C24H24ClF3N4O6
Molecular weight
556.925000
Exact mass
556.133647
XLogP
2.3641
TPSA
119.1700
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 92.00000000 nM
1 activity record(s) imported
InChIKey
KYUDAQFABMEBOF-YDXQKAQTSA-N
SMILES
COc1ccc(Cl)cc1N(C)C(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC
Aliases
BDBM731612 (preferred) US12269819, Example 24 (source_name) BDBM731612 (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:BDBM731612 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM731612 Open - 10.7270/Q2930ZRW
PubChem CID164767561 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Cl)cc1N(C)C(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036741/BDB036741.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036741/BDB036741.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036741/BDB036741.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036741/BDB036741.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036741/BDB036741.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM731612 IC50 92 nM High DOI: 10.7270/Q2930ZRW 1