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US10071984, Example 54

E3L012652
Internal ID: BDB012652
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB012652/BDB012652.sdf
Basic Properties
Compound ID
E3L012652
Internal ID
BDB012652
Molecular formula
C19H17FN6O
Molecular weight
364.384000
Exact mass
364.144787
XLogP
3.3483
TPSA
81.5100
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 300.00000000 nM
2 activity record(s) imported
InChIKey
IJEOCHNJDZZTLK-UHFFFAOYSA-N
SMILES
Cn1cnc(-c2cc3[nH]nnc3cn2)c1-c1ccc(F)cc1OCC1CC1
Aliases
BDBM276092 (preferred) US10071984, Example 54 (source_name) BDBM276092 (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:BDBM276092 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM276092 Open - 10.7270/Q24Q7X0X; 10.7270/Q2FT8PBQ
PubChem CID118956677 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc(-c2cc3[nH]nnc3cn2)c1-c1ccc(F)cc1OCC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012652/BDB012652.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012652/BDB012652.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012652/BDB012652.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012652/BDB012652.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012652/BDB012652.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM276092 IC50 550 nM Moderate DOI: 10.7270/Q24Q7X0X 1
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM276092 IC50 300 nM Moderate DOI: 10.7270/Q2FT8PBQ 1