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US11691968, Example 56

E3L030244
Internal ID: BDB030244
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB030244/BDB030244.sdf
Basic Properties
Compound ID
E3L030244
Internal ID
BDB030244
Molecular formula
C16H20N4O2
Molecular weight
300.362000
Exact mass
300.158626
XLogP
2.2460
TPSA
64.1600
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
BQTJLFOVNLUPFY-UHFFFAOYSA-N
SMILES
Cc1cc(C2C3CN(C(=O)c4cn(C(C)C)cn4)CC32)no1
Aliases
BDBM608075 (preferred) US11691968, Example 56 (source_name) BDBM608075 (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:BDBM608075 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM608075 Open - 10.7270/Q2QJ7NC3
PubChem CID167524461 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C2C3CN(C(=O)c4cn(C(C)C)cn4)CC32)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030244/BDB030244.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030244/BDB030244.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030244/BDB030244.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030244/BDB030244.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030244/BDB030244.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM608075 IC50 200 nM Moderate DOI: 10.7270/Q2QJ7NC3 1