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US10071984, Example 45

E3L012643
Internal ID: BDB012643
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB012643/BDB012643.sdf
Basic Properties
Compound ID
E3L012643
Internal ID
BDB012643
Molecular formula
C15H11ClN6
Molecular weight
310.748000
Exact mass
310.073372
XLogP
2.9181
TPSA
72.2800
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 4
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
NZRMHFYQBPOOHK-UHFFFAOYSA-N
SMILES
Clc1ccccc1Cn1cnc(-c2cc3[nH]nnc3cn2)c1
Aliases
BDBM276083 (preferred) US10071984, Example 45 (source_name) BDBM276083 (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:BDBM276083 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM276083 Open - 10.7270/Q24Q7X0X; 10.7270/Q2FT8PBQ
PubChem CID118956741 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccccc1Cn1cnc(-c2cc3[nH]nnc3cn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012643/BDB012643.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012643/BDB012643.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012643/BDB012643.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012643/BDB012643.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012643/BDB012643.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM276083 IC50 <100 nM High DOI: 10.7270/Q2FT8PBQ 1
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM276083 IC50 <100 nM High DOI: 10.7270/Q24Q7X0X 1