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4-(3-Carbamoylanilino)-2,2-dimethyl-4-oxobutanoic acid

E3L045456
Internal ID: BDB045456
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045456/BDB045456.sdf
Basic Properties
Compound ID
E3L045456
Internal ID
BDB045456
Molecular formula
C13H16N2O4
Molecular weight
264.281000
Exact mass
264.111007
XLogP
1.2249
TPSA
109.4900
HBA / HBD
3 / 3
Rotatable bonds
5
Heavy atoms / rings
19 / 1
Activity summary
IC50 unknown 9400.00000000 nM
2 activity record(s) imported
InChIKey
FFWRNUAXDISSJF-UHFFFAOYSA-N
SMILES
CC(C)(CC(=O)Nc1cccc(C(N)=O)c1)C(=O)O
Aliases
BDBM50079616 (preferred) 4-(3-Carbamoylanilino)-2,2-dimethyl-4-oxobutanoic acid (source_name) BDBM50079616 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50079616 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50079616 Open - 10.1016/j.ejmech.2015.03.067 PMID: 25847771
PubChem CID64246802 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(CC(=O)Nc1cccc(C(N)=O)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045456/BDB045456.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045456/BDB045456.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045456/BDB045456.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045456/BDB045456.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045456/BDB045456.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50079616 IC50 9550 nM Low DOI: 10.1016/j.ejmech.2015.03.067
PMID: 25847771 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50079616 IC50 9400 nM Low DOI: 10.1016/j.ejmech.2015.03.067
PMID: 25847771 		1