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3-[Hydroxy(10-methylundecanoyl)amino]propanoic acid

E3L056251
Internal ID: BDB056251
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB056251/BDB056251.sdf
Basic Properties
Compound ID
E3L056251
Internal ID
BDB056251
Molecular formula
C15H29NO4
Molecular weight
287.400000
Exact mass
287.209658
XLogP
3.4557
TPSA
77.8400
HBA / HBD
3 / 2
Rotatable bonds
12
Heavy atoms / rings
20 / 0
Activity summary
IC50 unknown 110000.00000000 nM
1 activity record(s) imported
InChIKey
GKYNMRDLPZEFFB-UHFFFAOYSA-N
SMILES
CC(C)CCCCCCCCC(=O)N(O)CCC(=O)O
Aliases
BDBM50440292 (preferred) 3-[Hydroxy(10-methylundecanoyl)amino]propanoic acid (source_name) BDBM50440292 (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:BDBM50440292 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50440292 Open - 10.1021/jm400624b PMID: 23964788
PubChem CID73352277 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CCCCCCCCC(=O)N(O)CCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056251/BDB056251.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056251/BDB056251.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056251/BDB056251.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056251/BDB056251.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056251/BDB056251.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50440292 IC50 110000 nM Low DOI: 10.1021/jm400624b
PMID: 23964788 		1