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BDBM382084

E3L017074
Internal ID: BDB017074
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017074/BDB017074.sdf
Basic Properties
Compound ID
E3L017074
Internal ID
BDB017074
Molecular formula
C20H19N7
Molecular weight
357.421000
Exact mass
357.170194
XLogP
2.9303
TPSA
85.1700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
BPQJRTYHBQULJV-UHFFFAOYSA-N
SMILES
c1ccc2c(c1)CCC(Cn1cnc(-c3cc(-c4nn[nH]n4)ccn3)c1)C2
Aliases
BDBM382084 (preferred) 2-[1-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)imidazol-4-yl]-4-(2H-tetrazol-5-yl)pyridine (source_name) BDBM382084 (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:BDBM382084 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM382084 Open - 10.7270/Q2DF6THR
PubChem CID90407403 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc2c(c1)CCC(Cn1cnc(-c3cc(-c4nn[nH]n4)ccn3)c1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017074/BDB017074.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017074/BDB017074.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017074/BDB017074.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017074/BDB017074.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017074/BDB017074.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM382084 IC50 <100 nM High DOI: 10.7270/Q2DF6THR 1