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US10273222, Example 4

E3L016939
Internal ID: BDB016939
Activity data available Local docking-ready structure
Dock with P29375 Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB016939/BDB016939.sdf
Basic Properties
Compound ID
E3L016939
Internal ID
BDB016939
Molecular formula
C17H15N3O2
Molecular weight
293.326000
Exact mass
293.116427
XLogP
3.1557
TPSA
68.0100
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
SKXLKYYCGCMBHU-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)cc1
Aliases
BDBM381933 (preferred) US10273222, Example 4 (source_name) BDBM381933 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM381933 medium
; target=Lysine-specific demethylase 5A
Q8NHM5 KDM2B;CXXC2;FBL10;FBXL10;JHDM1B;NDY1;PCCX2
Lysine-specific demethylase 2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM381933 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM381933 Open - 10.7270/Q2DF6THR
PubChem CID86268885 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016939/BDB016939.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016939/BDB016939.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016939/BDB016939.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016939/BDB016939.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016939/BDB016939.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM381933 IC50 550 nM Moderate DOI: 10.7270/Q2DF6THR 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM381933 IC50 <100 nM High DOI: 10.7270/Q2DF6THR 1