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BDBM50095452

E3L045619
Internal ID: BDB045619
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB045619/BDB045619.sdf
Basic Properties
Compound ID
E3L045619
Internal ID
BDB045619
Molecular formula
C11H22N2O4
Molecular weight
246.307000
Exact mass
246.157957
XLogP
0.8009
TPSA
81.0800
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
17 / 0
Activity summary
IC50 unknown 53000.00000000 nM
1 activity record(s) imported
InChIKey
IDFRSUICHOQMDZ-UHFFFAOYSA-N
SMILES
CCCCN(C)CCC(=O)N(O)CCC(=O)O
Aliases
BDBM50095452 (preferred) 3-[3-[Butyl(methyl)amino]propanoyl-hydroxyamino]propanoic acid (source_name) BDBM50095452 (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:BDBM50095452 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50095452 Open - 10.1021/acsmedchemlett.5b00083 PMID: 26101571
PubChem CID122181578 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCN(C)CCC(=O)N(O)CCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045619/BDB045619.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045619/BDB045619.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045619/BDB045619.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045619/BDB045619.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045619/BDB045619.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50095452 IC50 53000 nM Low DOI: 10.1021/acsmedchemlett.5b00083
PMID: 26101571 		1