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US11691968, Example 87

E3L030259
Internal ID: BDB030259
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB030259/BDB030259.sdf
Basic Properties
Compound ID
E3L030259
Internal ID
BDB030259
Molecular formula
C18H28N4O2
Molecular weight
332.448000
Exact mass
332.221226
XLogP
2.0868
TPSA
67.2300
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
QYXWYKOZGTYWNS-UHFFFAOYSA-N
SMILES
CC(C)n1cnc(C(=O)N2CC3C(C2)C3(C)C(=O)NC(C)(C)C)c1
Aliases
BDBM608090 (preferred) US11691968, Example 87 (source_name) BDBM608090 (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:BDBM608090 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM608090 Open - 10.7270/Q2QJ7NC3
PubChem CID167524517 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1cnc(C(=O)N2CC3C(C2)C3(C)C(=O)NC(C)(C)C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030259/BDB030259.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030259/BDB030259.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030259/BDB030259.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030259/BDB030259.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030259/BDB030259.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM608090 IC50 40 nM High DOI: 10.7270/Q2QJ7NC3 1