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BDBM50532174

E3L059626
Internal ID: BDB059626
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB059626/BDB059626.sdf
Basic Properties
Compound ID
E3L059626
Internal ID
BDB059626
Molecular formula
C21H28N4O3
Molecular weight
384.480000
Exact mass
384.216141
XLogP
3.0837
TPSA
95.4200
HBA / HBD
5 / 2
Rotatable bonds
11
Heavy atoms / rings
28 / 2
Activity summary
IC50 unknown 170.00000000 nM
1 activity record(s) imported
InChIKey
GIUZQCRIIBPLIJ-UHFFFAOYSA-N
SMILES
CCCCCCN(C)CCNC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1
Aliases
BDBM50532174 (preferred) 2-[4-[2-[Hexyl(methyl)amino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid (source_name) BDBM50532174 (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:BDBM50532174 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50532174 Open - 10.1016/j.bmc.2019.02.006 PMID: 30745098
PubChem CID155518256 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCN(C)CCNC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059626/BDB059626.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059626/BDB059626.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059626/BDB059626.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059626/BDB059626.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059626/BDB059626.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50532174 IC50 170 nM Moderate DOI: 10.1016/j.bmc.2019.02.006
PMID: 30745098 		1