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QC6352

E3L013247
Internal ID: BDB013247
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB013247/BDB013247.sdf
Basic Properties
Compound ID
E3L013247
Internal ID
BDB013247
Molecular formula
C24H25N3O2
Molecular weight
387.483000
Exact mass
387.194677
XLogP
5.0797
TPSA
65.4600
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 4000.00000000 nM
1 activity record(s) imported
InChIKey
XSMABFRQESMONQ-SFHVURJKSA-N
SMILES
CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O
Aliases
BDBM293660 (preferred) QC6352 (source_name) BDBM293660 (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:BDBM293660 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM293660 Open - 10.1021/acsmedchemlett.7b00220 PMID: 28835804
PubChem CID118598059 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013247/BDB013247.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013247/BDB013247.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013247/BDB013247.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013247/BDB013247.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013247/BDB013247.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM293660 IC50 >4000 nM Low DOI: 10.1021/acsmedchemlett.7b00220
PMID: 28835804 		1