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BDBM382100

E3L017090
Internal ID: BDB017090
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017090/BDB017090.sdf
Basic Properties
Compound ID
E3L017090
Internal ID
BDB017090
Molecular formula
C16H12FN7O
Molecular weight
337.318000
Exact mass
337.108736
XLogP
2.1739
TPSA
105.4000
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
QSQHTZMUYGOEGK-UHFFFAOYSA-N
SMILES
Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1-c1ccc(F)c(O)c1
Aliases
BDBM382100 (preferred) 2-fluoro-5-[3-methyl-5-[4-(2H-tetrazol-5-yl)-2-pyridinyl]imidazol-4-yl]phenol (source_name) BDBM382100 (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:BDBM382100 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM382100 Open - 10.7270/Q2DF6THR
PubChem CID90407354 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(F)c(O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017090/BDB017090.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017090/BDB017090.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017090/BDB017090.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017090/BDB017090.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017090/BDB017090.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM382100 IC50 <100 nM High DOI: 10.7270/Q2DF6THR 1