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BDBM50609274

E3L063018
Internal ID: BDB063018
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB063018/BDB063018.sdf
Basic Properties
Compound ID
E3L063018
Internal ID
BDB063018
Molecular formula
C24H28N4O2
Molecular weight
404.514000
Exact mass
404.221226
XLogP
3.3799
TPSA
59.3900
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
WBWADLLKNGUCBS-UHFFFAOYSA-N
SMILES
CC(C)(CNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCOCC1
Aliases
BDBM50609274 (preferred) N-(2-methyl-2-morpholin-4-ylpropyl)-1,3-diphenylpyrazole-4-carboxamide (source_name) BDBM50609274 (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:BDBM50609274 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50609274 Open - 10.7270/Q2N01BRW PMID: 34555614
PubChem CID8933715 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(CNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063018/BDB063018.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063018/BDB063018.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063018/BDB063018.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063018/BDB063018.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063018/BDB063018.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50609274 IC50 25 nM High DOI: 10.7270/Q2N01BRW
PMID: 34555614 		1