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BDBM382071

E3L017061
Internal ID: BDB017061
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017061/BDB017061.sdf
Basic Properties
Compound ID
E3L017061
Internal ID
BDB017061
Molecular formula
C23H17Cl2N7
Molecular weight
462.344000
Exact mass
461.092249
XLogP
5.3417
TPSA
85.1700
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
WGXLMGBZJXLXOA-UHFFFAOYSA-N
SMILES
Clc1ccc(-c2c(-c3cc(-c4nn[nH]n4)ccn3)ncn2CCc2ccccc2Cl)cc1
Aliases
BDBM382071 (preferred) 2-[5-(4-chlorophenyl)-1-[2-(2-chlorophenyl)ethyl]imidazol-4-yl]-4-(2H-tetrazol-5-yl)pyridine (source_name) BDBM382071 (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:BDBM382071 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM382071 Open - 10.7270/Q2DF6THR
PubChem CID90407500 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc(-c2c(-c3cc(-c4nn[nH]n4)ccn3)ncn2CCc2ccccc2Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017061/BDB017061.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017061/BDB017061.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017061/BDB017061.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017061/BDB017061.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017061/BDB017061.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM382071 IC50 550 nM Moderate DOI: 10.7270/Q2DF6THR 1