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BDBM276078

E3L012638
Internal ID: BDB012638
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB012638/BDB012638.sdf
Basic Properties
Compound ID
E3L012638
Internal ID
BDB012638
Molecular formula
C21H18ClFN6O
Molecular weight
424.867000
Exact mass
424.121465
XLogP
4.5155
TPSA
81.5100
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 5
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
FQSAHNHNKGGKPW-UHFFFAOYSA-N
SMILES
Cn1cnc(-c2cc(-c3nn[nH]c3Cl)ccn2)c1-c1ccc(F)cc1OCC1CC1
Aliases
BDBM276078 (preferred) 4-(5-chloro-2H-triazol-4-yl)-2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]pyridine (source_name) BDBM276078 (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:BDBM276078 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM276078 Open - 10.7270/Q24Q7X0X; 10.7270/Q2FT8PBQ
PubChem CID118956731 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc(-c2cc(-c3nn[nH]c3Cl)ccn2)c1-c1ccc(F)cc1OCC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012638/BDB012638.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012638/BDB012638.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012638/BDB012638.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012638/BDB012638.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012638/BDB012638.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM276078 IC50 <100 nM High DOI: 10.7270/Q2FT8PBQ 1
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM276078 IC50 <100 nM High DOI: 10.7270/Q24Q7X0X 1