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BDBM50095461

E3L045628
Internal ID: BDB045628
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB045628/BDB045628.sdf
Basic Properties
Compound ID
E3L045628
Internal ID
BDB045628
Molecular formula
C16H32N2O4
Molecular weight
316.442000
Exact mass
316.236208
XLogP
2.4497
TPSA
70.0800
HBA / HBD
5 / 1
Rotatable bonds
13
Heavy atoms / rings
22 / 0
Activity summary
IC50 unknown 21000.00000000 nM
1 activity record(s) imported
InChIKey
VYMWPKMFWCQICK-UHFFFAOYSA-N
SMILES
CCCCCCN(C)CCCCC(=O)N(O)CCC(=O)OC
Aliases
BDBM50095461 (preferred) Methyl 3-[5-[hexyl(methyl)amino]pentanoyl-hydroxyamino]propanoate (source_name) BDBM50095461 (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:BDBM50095461 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50095461 Open - 10.1021/acsmedchemlett.5b00083 PMID: 26101571
PubChem CID122181590 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)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045628/BDB045628.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045628/BDB045628.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045628/BDB045628.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045628/BDB045628.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045628/BDB045628.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50095461 IC50 21000 nM Low DOI: 10.1021/acsmedchemlett.5b00083
PMID: 26101571 		1