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3-[9-Cyclohexylnonanoyl(hydroxy)amino]propanoic acid

E3L056246
Internal ID: BDB056246
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB056246/BDB056246.sdf
Basic Properties
Compound ID
E3L056246
Internal ID
BDB056246
Molecular formula
C18H33NO4
Molecular weight
327.465000
Exact mass
327.240959
XLogP
4.3800
TPSA
77.8400
HBA / HBD
3 / 2
Rotatable bonds
12
Heavy atoms / rings
23 / 1
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
JFPFFLJDNQHWMA-UHFFFAOYSA-N
SMILES
O=C(O)CCN(O)C(=O)CCCCCCCCC1CCCCC1
Aliases
BDBM50440287 (preferred) 3-[9-Cyclohexylnonanoyl(hydroxy)amino]propanoic acid (source_name) BDBM50440287 (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:BDBM50440287 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50440287 Open - 10.1021/jm400624b PMID: 23964788
PubChem CID71735687 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCN(O)C(=O)CCCCCCCCC1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056246/BDB056246.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056246/BDB056246.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056246/BDB056246.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056246/BDB056246.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056246/BDB056246.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50440287 IC50 100000 nM Low DOI: 10.1021/jm400624b
PMID: 23964788 		1