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BDBM50155450

E3L047009
Internal ID: BDB047009
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB047009/BDB047009.sdf
Basic Properties
Compound ID
E3L047009
Internal ID
BDB047009
Molecular formula
C15H18N4O2
Molecular weight
286.335000
Exact mass
286.142976
XLogP
1.3430
TPSA
71.2500
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 > 2500.00000000 nM
1 activity record(s) imported
InChIKey
WFMDBDXXUSMLTJ-UHFFFAOYSA-N
SMILES
Cc1cn2c(n1)CCN(Cc1cc(C(=O)O)ccn1)CC2
Aliases
BDBM50155450 (preferred) 2-[(2-Methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)methyl]pyridine-4-carboxylic acid (source_name) BDBM50155450 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q8NHM5 KDM2B;CXXC2;FBL10;FBXL10;JHDM1B;NDY1;PCCX2
Lysine-specific demethylase 2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50155450 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50155450 Open - 10.1021/acsmedchemlett.5b00437 PMID: 26985284
PubChem CID118421371 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cn2c(n1)CCN(Cc1cc(C(=O)O)ccn1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047009/BDB047009.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047009/BDB047009.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047009/BDB047009.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047009/BDB047009.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047009/BDB047009.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM50155450 IC50 >2500 nM Low DOI: 10.1021/acsmedchemlett.5b00437
PMID: 26985284 		1