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BDBM276051

E3L012611
Internal ID: BDB012611
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB012611/BDB012611.sdf
Basic Properties
Compound ID
E3L012611
Internal ID
BDB012611
Molecular formula
C18H12ClN7
Molecular weight
361.796000
Exact mass
361.084271
XLogP
3.3036
TPSA
96.0700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
PBRDIOBUEFYJEQ-UHFFFAOYSA-N
SMILES
N#Cc1[nH]nnc1-c1ccnc(-c2cn(Cc3ccccc3Cl)cn2)c1
Aliases
BDBM276051 (preferred) 5-[2-[1-[(2-chlorophenyl)methyl]imidazol-4-yl]-4-pyridinyl]-2H-triazole-4-carbonitrile (source_name) BDBM276051 (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:BDBM276051 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM276051 Open - 10.7270/Q24Q7X0X; 10.7270/Q2FT8PBQ
PubChem CID118956667 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1[nH]nnc1-c1ccnc(-c2cn(Cc3ccccc3Cl)cn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012611/BDB012611.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012611/BDB012611.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012611/BDB012611.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012611/BDB012611.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012611/BDB012611.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM276051 IC50 <100 nM High DOI: 10.7270/Q24Q7X0X 1
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM276051 IC50 <100 nM High DOI: 10.7270/Q2FT8PBQ 1