< Back to small molecule database

(3-Carboxypropanoylamino)-trimethylazanium

E3L055032
Internal ID: BDB055032
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB055032/BDB055032.sdf
Basic Properties
Compound ID
E3L055032
Internal ID
BDB055032
Molecular formula
C7H15N2O3+
Molecular weight
175.208000
Exact mass
175.107719
XLogP
-0.4114
TPSA
66.4000
HBA / HBD
2 / 2
Rotatable bonds
4
Heavy atoms / rings
12 / 0
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
KROAGZBLPYISKS-UHFFFAOYSA-O
SMILES
C[N+](C)(C)NC(=O)CCC(=O)O
Aliases
BDBM50395079 (preferred) (3-Carboxypropanoylamino)-trimethylazanium (source_name) BDBM50395079 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P41229 KDM5C;DXS1272E;JARID1C;SMCX;XE169
Lysine-specific demethylase 5C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50395079 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50395079 Open - 10.1021/jm300677j PMID: 22724510
PubChem CID71453382 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[N+](C)(C)NC(=O)CCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055032/BDB055032.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055032/BDB055032.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055032/BDB055032.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055032/BDB055032.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055032/BDB055032.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50395079 IC50 >100000 nM Low DOI: 10.1021/jm300677j
PMID: 22724510 		1