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Methyl 3-[hydroxy(10-methylundecanoyl)amino]propanoate

E3L056250
Internal ID: BDB056250
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB056250/BDB056250.sdf
Basic Properties
Compound ID
E3L056250
Internal ID
BDB056250
Molecular formula
C16H31NO4
Molecular weight
301.427000
Exact mass
301.225308
XLogP
3.5441
TPSA
66.8400
HBA / HBD
4 / 1
Rotatable bonds
12
Heavy atoms / rings
21 / 0
Activity summary
IC50 unknown 210000.00000000 nM
1 activity record(s) imported
InChIKey
RIZSDSAXFUJCIG-UHFFFAOYSA-N
SMILES
COC(=O)CCN(O)C(=O)CCCCCCCCC(C)C
Aliases
BDBM50440291 (preferred) Methyl 3-[hydroxy(10-methylundecanoyl)amino]propanoate (source_name) BDBM50440291 (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:BDBM50440291 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50440291 Open - 10.1021/jm400624b PMID: 23964788
PubChem CID73333510 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)CCN(O)C(=O)CCCCCCCCC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056250/BDB056250.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056250/BDB056250.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056250/BDB056250.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056250/BDB056250.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056250/BDB056250.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50440291 IC50 210000 nM Low DOI: 10.1021/jm400624b
PMID: 23964788 		1