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BDBM50445848

E3L056507
Internal ID: BDB056507
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056507/BDB056507.sdf
Basic Properties
Compound ID
E3L056507
Internal ID
BDB056507
Molecular formula
C21H21N3O2
Molecular weight
347.418000
Exact mass
347.163377
XLogP
3.1435
TPSA
66.0600
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 1030.00000000 nM
1 activity record(s) imported
InChIKey
DXTIBESZPYLRRI-UHFFFAOYSA-N
SMILES
Cc1ccc2c(c1)CCCN2C(=O)CCc1nc2ccccc2c(=O)[nH]1
Aliases
BDBM50445848 (preferred) 2-[3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one (source_name) BDBM50445848 (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:BDBM50445848 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445848 Open - 10.1016/j.bmcl.2013.12.048 PMID: 24388690
PubChem CID135659965 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2c(c1)CCCN2C(=O)CCc1nc2ccccc2c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056507/BDB056507.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056507/BDB056507.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056507/BDB056507.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056507/BDB056507.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056507/BDB056507.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445848 IC50 1030 nM Low DOI: 10.1016/j.bmcl.2013.12.048
PMID: 24388690 		1