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BDBM382089

E3L017079
Internal ID: BDB017079
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017079/BDB017079.sdf
Basic Properties
Compound ID
E3L017079
Internal ID
BDB017079
Molecular formula
C16H11Cl2N7
Molecular weight
372.219000
Exact mass
371.045299
XLogP
3.4803
TPSA
85.1700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
KJLMDBQYMBVZGL-UHFFFAOYSA-N
SMILES
Clc1cccc(Cl)c1Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1
Aliases
BDBM382089 (preferred) 2-[1-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]-4-(2H-tetrazol-5-yl)pyridine (source_name) BDBM382089 (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:BDBM382089 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM382089 Open - 10.7270/Q2DF6THR
PubChem CID90406849 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1cccc(Cl)c1Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017079/BDB017079.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017079/BDB017079.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017079/BDB017079.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017079/BDB017079.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017079/BDB017079.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM382089 IC50 <100 nM High DOI: 10.7270/Q2DF6THR 1