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BDBM264082

E3L012410
Internal ID: BDB012410
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB012410/BDB012410.sdf
Basic Properties
Compound ID
E3L012410
Internal ID
BDB012410
Molecular formula
C16H12ClN7O
Molecular weight
353.773000
Exact mass
353.079186
XLogP
2.3972
TPSA
105.4000
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
JPLBXAXASCZHGC-UHFFFAOYSA-N
SMILES
Oc1cc(Cc2ccccc2Cl)nn1-c1cc(-c2nn[nH]n2)ccn1
Aliases
BDBM264082 (preferred) BDBM264082 (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:BDBM264082 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM264082 Open - 10.7270/Q29Z9762
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1cc(Cc2ccccc2Cl)nn1-c1cc(-c2nn[nH]n2)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012410/BDB012410.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012410/BDB012410.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012410/BDB012410.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012410/BDB012410.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012410/BDB012410.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM264082 IC50 <100 nM High DOI: 10.7270/Q29Z9762 1