< Back to small molecule database

BDBM382070

E3L017060
Internal ID: BDB017060
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017060/BDB017060.sdf
Basic Properties
Compound ID
E3L017060
Internal ID
BDB017060
Molecular formula
C23H17ClFN7
Molecular weight
445.889000
Exact mass
445.121799
XLogP
4.8274
TPSA
85.1700
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
HQHTWKLZEQTHKQ-UHFFFAOYSA-N
SMILES
Fc1ccc(-c2c(-c3cc(-c4nn[nH]n4)ccn3)ncn2CCc2ccccc2Cl)cc1
Aliases
BDBM382070 (preferred) 2-[1-[2-(2-chlorophenyl)ethyl]-5-(4-fluorophenyl)imidazol-4-yl]-4-(2H-tetrazol-5-yl)pyridine (source_name) BDBM382070 (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:BDBM382070 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM382070 Open - 10.7270/Q2DF6THR
PubChem CID90407156 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1ccc(-c2c(-c3cc(-c4nn[nH]n4)ccn3)ncn2CCc2ccccc2Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017060/BDB017060.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017060/BDB017060.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017060/BDB017060.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017060/BDB017060.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017060/BDB017060.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM382070 IC50 <100 nM High DOI: 10.7270/Q2DF6THR 1