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4-(Isopropylamino)-4-oxobutanoic acid

E3L055034
Internal ID: BDB055034
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB055034/BDB055034.sdf
Basic Properties
Compound ID
E3L055034
Internal ID
BDB055034
Molecular formula
C7H13NO3
Molecular weight
159.185000
Exact mass
159.089543
XLogP
0.3758
TPSA
66.4000
HBA / HBD
2 / 2
Rotatable bonds
4
Heavy atoms / rings
11 / 0
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
FZXVBVRIVMJAMV-UHFFFAOYSA-N
SMILES
CC(C)NC(=O)CCC(=O)O
Aliases
BDBM50395081 (preferred) 4-(Isopropylamino)-4-oxobutanoic acid (source_name) BDBM50395081 (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:BDBM50395081 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50395081 Open - 10.1021/jm300677j PMID: 22724510
PubChem CID245007 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)NC(=O)CCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055034/BDB055034.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055034/BDB055034.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055034/BDB055034.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055034/BDB055034.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055034/BDB055034.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50395081 IC50 >100000 nM Low DOI: 10.1021/jm300677j
PMID: 22724510 		1