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BDBM50609282

E3L063025
Internal ID: BDB063025
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB063025/BDB063025.sdf
Basic Properties
Compound ID
E3L063025
Internal ID
BDB063025
Molecular formula
C24H27N5O2
Molecular weight
417.513000
Exact mass
417.216475
XLogP
3.1613
TPSA
80.2400
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 15000.00000000 nM
1 activity record(s) imported
InChIKey
BXYDJVPUNRVZON-UHFFFAOYSA-N
SMILES
COCC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1
Aliases
BDBM50609282 (preferred) 1-Methoxy-4-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]butan-2-one (source_name) BDBM50609282 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P41229 KDM5C;DXS1272E;JARID1C;SMCX;XE169
Lysine-specific demethylase 5C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50609282 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50609282 Open - 10.7270/Q2N01BRW PMID: 34555614
PubChem CID171352567 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063025/BDB063025.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063025/BDB063025.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063025/BDB063025.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063025/BDB063025.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063025/BDB063025.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50609282 IC50 15000 nM Low DOI: 10.7270/Q2N01BRW
PMID: 34555614 		1