< Back to small molecule database

US10071984, Example 48

E3L012646
Internal ID: BDB012646
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB012646/BDB012646.sdf
Basic Properties
Compound ID
E3L012646
Internal ID
BDB012646
Molecular formula
C15H10Cl2N6
Molecular weight
345.193000
Exact mass
344.034400
XLogP
3.5715
TPSA
72.2800
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
JHUVNOIUTLYUSM-UHFFFAOYSA-N
SMILES
Clc1ccc(Cn2cnc(-c3cc4[nH]nnc4cn3)c2)cc1Cl
Aliases
BDBM276086 (preferred) US10071984, Example 48 (source_name) BDBM276086 (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:BDBM276086 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM276086 Open - 10.7270/Q24Q7X0X; 10.7270/Q2FT8PBQ
PubChem CID118956754 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc(Cn2cnc(-c3cc4[nH]nnc4cn3)c2)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012646/BDB012646.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012646/BDB012646.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012646/BDB012646.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012646/BDB012646.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012646/BDB012646.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM276086 IC50 <100 nM High DOI: 10.7270/Q2FT8PBQ 1
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM276086 IC50 <100 nM High DOI: 10.7270/Q24Q7X0X 1