< Back to small molecule database

BDBM50609281

E3L063024
Internal ID: BDB063024
Activity data available Local docking-ready structure
Dock with P29375 Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB063024/BDB063024.sdf
Basic Properties
Compound ID
E3L063024
Internal ID
BDB063024
Molecular formula
C27H40N4O5
Molecular weight
500.640000
Exact mass
500.299870
XLogP
3.3749
TPSA
93.2300
HBA / HBD
8 / 1
Rotatable bonds
14
Heavy atoms / rings
36 / 2
Activity summary
IC50 unknown 830.00000000 nM
2 activity record(s) imported
InChIKey
APYABXFXNNTCQD-UHFFFAOYSA-N
SMILES
CCN(CCN(C)C)C(=O)CNCc1cc(C(=O)Oc2ccc(OC(C)C)cc2OC(C)C)ccn1
Aliases
BDBM50609281 (preferred) [2,4-Di(propan-2-yloxy)phenyl] 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate (source_name) BDBM50609281 (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:BDBM50609281 medium
; target=Lysine-specific demethylase 5A
P41229 KDM5C;DXS1272E;JARID1C;SMCX;XE169
Lysine-specific demethylase 5C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50609281 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50609281 Open - 10.7270/Q2N01BRW PMID: 34555614
PubChem CID146374976 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CCN(C)C)C(=O)CNCc1cc(C(=O)Oc2ccc(OC(C)C)cc2OC(C)C)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063024/BDB063024.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063024/BDB063024.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063024/BDB063024.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063024/BDB063024.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063024/BDB063024.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50609281 IC50 830 nM Moderate DOI: 10.7270/Q2N01BRW
PMID: 34555614 		1
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50609281 IC50 7600 nM Low DOI: 10.7270/Q2N01BRW
PMID: 34555614 		1