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BDBM50158859

E3L047096
Internal ID: BDB047096
Activity data available Local docking-ready structure
Dock with P41229 Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB047096/BDB047096.sdf
Basic Properties
Compound ID
E3L047096
Internal ID
BDB047096
Molecular formula
C16H26N4O3
Molecular weight
322.409000
Exact mass
322.200491
XLogP
0.3679
TPSA
74.7700
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
23 / 1
Activity summary
IC50 < 1000.00000000 nM
2 activity record(s) imported
InChIKey
GJWPNPLANZERGA-UHFFFAOYSA-N
SMILES
CCN(CCN(C)C)C(=O)CNCc1cc(C(=O)OC)ccn1
Aliases
BDBM50158859 (preferred) Methyl 2-[[[2-[[2-(dimethylamino)ethyl]ethylamino]-2-oxoethyl]amino]methyl]-4-pyridinecarboxylate (source_name) BDBM50158859 (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:BDBM50158859 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:BDBM50158859 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50158859 Open - 10.1021/acs.jmedchem.5b01758 PMID: 26710088
PubChem CID90094442 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)OC)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047096/BDB047096.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047096/BDB047096.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047096/BDB047096.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047096/BDB047096.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047096/BDB047096.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM50158859 IC50 >1000 nM Moderate DOI: 10.1021/acs.jmedchem.5b01758
PMID: 26710088 		1
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50158859 IC50 <1000 nM Uncertain DOI: 10.1021/acs.jmedchem.5b01758
PMID: 26710088 		1