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BDBM50158857

E3L047094
Internal ID: BDB047094
Activity data available Local docking-ready structure
Dock with P41229 Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB047094/BDB047094.sdf
Basic Properties
Compound ID
E3L047094
Internal ID
BDB047094
Molecular formula
C15H25N3O
Molecular weight
263.385000
Exact mass
263.199762
XLogP
2.1057
TPSA
45.2300
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
19 / 1
Activity summary
IC50 < 250.00000000 nM
2 activity record(s) imported
InChIKey
NHIASYVLWXWKDU-UHFFFAOYSA-N
SMILES
CCN(CC)CCCCNCc1cc(C=O)ccn1
Aliases
BDBM50158857 (preferred) 2-[[4-(Diethylamino)butylamino]methyl]pyridine-4-carbaldehyde (source_name) BDBM50158857 (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:BDBM50158857 medium
; target=Lysine-specific demethylase 5C
Q8NHM5 KDM2B;CXXC2;FBL10;FBXL10;JHDM1B;NDY1;PCCX2
Lysine-specific demethylase 2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50158857 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50158857 Open - 10.1021/acs.jmedchem.5b01758 PMID: 26710088
PubChem CID78427224 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)CCCCNCc1cc(C=O)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047094/BDB047094.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047094/BDB047094.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047094/BDB047094.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047094/BDB047094.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047094/BDB047094.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM50158857 IC50 >2500 nM Low DOI: 10.1021/acs.jmedchem.5b01758
PMID: 26710088 		1
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50158857 IC50 <250 nM Uncertain DOI: 10.1021/acs.jmedchem.5b01758
PMID: 26710088 		1