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3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoic acid

E3L049172
Internal ID: BDB049172
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049172/BDB049172.sdf
Basic Properties
Compound ID
E3L049172
Internal ID
BDB049172
Molecular formula
C12H12N2O3
Molecular weight
232.239000
Exact mass
232.084792
XLogP
1.2487
TPSA
83.0500
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
17 / 2
Activity summary
IC50 unknown 6600.00000000 nM
2 activity record(s) imported
InChIKey
OOIMOZIUYZYXLA-UHFFFAOYSA-N
SMILES
Cc1cccc2c(=O)[nH]c(CCC(=O)O)nc12
Aliases
BDBM50234917 (preferred) 3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoic acid (source_name) BDBM50234917 (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:BDBM50234917 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50234917 Open - 10.1021/acs.jmedchem.6b01574 PMID: 27983846
PubChem CID136404917 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc2c(=O)[nH]c(CCC(=O)O)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049172/BDB049172.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049172/BDB049172.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049172/BDB049172.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049172/BDB049172.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049172/BDB049172.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50234917 IC50 6600 nM Low DOI: 10.1021/acs.jmedchem.6b01574
PMID: 27983846 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50234917 IC50 6607 nM Low DOI: 10.1021/acs.jmedchem.6b01574
PMID: 27983846 		1