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3-(4-Oxo-3,4-dihydro-quinazolin-2-yl)-propionic acid

E3L049176
Internal ID: BDB049176
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049176/BDB049176.sdf
Basic Properties
Compound ID
E3L049176
Internal ID
BDB049176
Molecular formula
C11H10N2O3
Molecular weight
218.212000
Exact mass
218.069142
XLogP
1.3526
TPSA
83.3100
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
16 / 2
Activity summary
IC50 unknown 6607.00000000 nM
2 activity record(s) imported
InChIKey
HYSISEGNFBAVMJ-UHFFFAOYSA-N
SMILES
O=C(O)CCc1nc(O)c2ccccc2n1
Aliases
BDBM50234922 (preferred) 3-(4-Oxo-3,4-dihydro-quinazolin-2-yl)-propionic acid (source_name) BDBM50234922 (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:BDBM50234922 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50234922 Open - 10.1021/acs.jmedchem.6b01574 PMID: 27983846
PubChem CID135449434 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCc1nc(O)c2ccccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049176/BDB049176.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049176/BDB049176.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049176/BDB049176.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049176/BDB049176.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049176/BDB049176.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50234922 IC50 6700 nM Low DOI: 10.1021/acs.jmedchem.6b01574
PMID: 27983846 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50234922 IC50 6607 nM Low DOI: 10.1021/acs.jmedchem.6b01574
PMID: 27983846 		1