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BDBM382099

E3L017089
Internal ID: BDB017089
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017089/BDB017089.sdf
Basic Properties
Compound ID
E3L017089
Internal ID
BDB017089
Molecular formula
C23H18ClN7O
Molecular weight
443.898000
Exact mass
443.126136
XLogP
4.5616
TPSA
94.4000
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
VPBQOPRBDLTHCU-UHFFFAOYSA-N
SMILES
Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1-c1ccc(Cl)c(OCc2ccccc2)c1
Aliases
BDBM382099 (preferred) 2-[5-(4-chloro-3-phenylmethoxyphenyl)-1-methylimidazol-4-yl]-4-(2H-tetrazol-5-yl)pyridine (source_name) BDBM382099 (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:BDBM382099 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM382099 Open - 10.7270/Q2DF6THR
PubChem CID90407250 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1-c1ccc(Cl)c(OCc2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017089/BDB017089.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017089/BDB017089.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017089/BDB017089.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017089/BDB017089.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017089/BDB017089.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM382099 IC50 <100 nM High DOI: 10.7270/Q2DF6THR 1