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BDBM276077

E3L012637
Internal ID: BDB012637
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB012637/BDB012637.sdf
Basic Properties
Compound ID
E3L012637
Internal ID
BDB012637
Molecular formula
C22H18FN7O
Molecular weight
415.432000
Exact mass
415.155686
XLogP
4.4129
TPSA
85.8700
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
DABPDMJCBJOCIH-UHFFFAOYSA-N
SMILES
[C-]#[N+]c1[nH]nnc1-c1ccnc(-c2ncn(C)c2-c2ccc(F)cc2OCC2CC2)c1
Aliases
BDBM276077 (preferred) 2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-isocyano-2H-triazol-4-yl)pyridine (source_name) BDBM276077 (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:BDBM276077 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM276077 Open - 10.7270/Q24Q7X0X
PubChem CID140710242 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C-]#[N+]c1[nH]nnc1-c1ccnc(-c2ncn(C)c2-c2ccc(F)cc2OCC2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012637/BDB012637.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012637/BDB012637.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012637/BDB012637.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012637/BDB012637.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012637/BDB012637.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM276077 IC50 <100 nM High DOI: 10.7270/Q24Q7X0X 1