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BDBM50095447

E3L045616
Internal ID: BDB045616
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB045616/BDB045616.sdf
Basic Properties
Compound ID
E3L045616
Internal ID
BDB045616
Molecular formula
C15H30N2O4
Molecular weight
302.415000
Exact mass
302.220557
XLogP
2.3613
TPSA
81.0800
HBA / HBD
4 / 2
Rotatable bonds
13
Heavy atoms / rings
21 / 0
Activity summary
IC50 unknown 3300.00000000 nM
1 activity record(s) imported
InChIKey
CGDNTKHBSNXGFS-UHFFFAOYSA-N
SMILES
CCCCCCN(C)CCCCC(=O)N(O)CCC(=O)O
Aliases
BDBM50095447 (preferred) 3-[5-[Hexyl(methyl)amino]pentanoyl-hydroxyamino]propanoic acid (source_name) BDBM50095447 (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:BDBM50095447 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50095447 Open - 10.1021/acsmedchemlett.5b00083 PMID: 26101571
PubChem CID122181584 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCN(C)CCCCC(=O)N(O)CCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045616/BDB045616.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045616/BDB045616.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045616/BDB045616.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045616/BDB045616.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045616/BDB045616.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50095447 IC50 3300 nM Low DOI: 10.1021/acsmedchemlett.5b00083
PMID: 26101571 		1