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BDBM50158858

E3L047095
Internal ID: BDB047095
Activity data available Local docking-ready structure
Dock with P41229 Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB047095/BDB047095.sdf
Basic Properties
Compound ID
E3L047095
Internal ID
BDB047095
Molecular formula
C17H26F3N5O2
Molecular weight
389.422000
Exact mass
389.203860
XLogP
0.7598
TPSA
77.5700
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
27 / 1
Activity summary
IC50 unknown 250.00000000 nM
2 activity record(s) imported
InChIKey
NEJVXTLMGJPXNG-UHFFFAOYSA-N
SMILES
CCN(CCN(C)C)C(=O)CNCc1cc(CNC(=O)C(F)(F)F)ccn1
Aliases
BDBM50158858 (preferred) N-[[2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridin-4-yl]methyl]-2,2,2-trifluoroacetamide (source_name) BDBM50158858 (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:BDBM50158858 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:BDBM50158858 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50158858 Open - 10.1021/acs.jmedchem.5b01758 PMID: 26710088
PubChem CID78426670 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(CNC(=O)C(F)(F)F)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047095/BDB047095.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047095/BDB047095.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047095/BDB047095.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047095/BDB047095.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047095/BDB047095.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM50158858 IC50 >2500 nM Low DOI: 10.1021/acs.jmedchem.5b01758
PMID: 26710088 		1
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50158858 IC50 250 nM Moderate DOI: 10.1021/acs.jmedchem.5b01758
PMID: 26710088 		1