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BDBM382106

E3L017096
Internal ID: BDB017096
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017096/BDB017096.sdf
Basic Properties
Compound ID
E3L017096
Internal ID
BDB017096
Molecular formula
C26H21ClFN7O
Molecular weight
501.953000
Exact mass
501.148014
XLogP
5.4218
TPSA
94.4000
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
FRGDERRCLFFNOX-UHFFFAOYSA-N
SMILES
Fc1ccc(-c2c(-c3cc(-c4nn[nH]n4)ccn3)ncn2Cc2cccc(Cl)c2)c(OCC2CC2)c1
Aliases
BDBM382106 (preferred) 2-[1-[(3-chlorophenyl)methyl]-5-[2-(cyclopropylmethoxy)-4-fluorophenyl]imidazol-4-yl]-4-(2H-tetrazol-5-yl)pyridine (source_name) BDBM382106 (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:BDBM382106 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM382106 Open - 10.7270/Q2DF6THR
PubChem CID90407032 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)ncn2Cc2cccc(Cl)c2)c(OCC2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017096/BDB017096.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017096/BDB017096.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017096/BDB017096.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017096/BDB017096.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017096/BDB017096.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM382106 IC50 550 nM Moderate DOI: 10.7270/Q2DF6THR 1