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BDBM276052

E3L012612
Internal ID: BDB012612
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB012612/BDB012612.sdf
Basic Properties
Compound ID
E3L012612
Internal ID
BDB012612
Molecular formula
C18H11Cl2N7
Molecular weight
396.241000
Exact mass
395.045299
XLogP
3.9570
TPSA
96.0700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
NDYPWCYOQWUTQR-UHFFFAOYSA-N
SMILES
N#Cc1[nH]nnc1-c1ccnc(-c2cn(Cc3cccc(Cl)c3Cl)cn2)c1
Aliases
BDBM276052 (preferred) 5-[2-[1-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-4-pyridinyl]-2H-triazole-4-carbonitrile (source_name) BDBM276052 (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:BDBM276052 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM276052 Open - 10.7270/Q24Q7X0X; 10.7270/Q2FT8PBQ
PubChem CID118956761 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1[nH]nnc1-c1ccnc(-c2cn(Cc3cccc(Cl)c3Cl)cn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012612/BDB012612.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012612/BDB012612.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012612/BDB012612.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012612/BDB012612.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012612/BDB012612.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM276052 IC50 <100 nM High DOI: 10.7270/Q24Q7X0X 1
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM276052 IC50 <100 nM High DOI: 10.7270/Q2FT8PBQ 1