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BDBM50442528

E3L056372
Internal ID: BDB056372
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056372/BDB056372.sdf
Basic Properties
Compound ID
E3L056372
Internal ID
BDB056372
Molecular formula
C18H11N3O
Molecular weight
285.306000
Exact mass
285.090212
XLogP
3.3195
TPSA
61.0600
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 9570.00000000 nM
1 activity record(s) imported
InChIKey
DBKOTQQQUHAZOB-UHFFFAOYSA-N
SMILES
N#Cc1c(-c2ccccc2)cn2c1[nH]c(=O)c1ccccc12
Aliases
BDBM50442528 (preferred) 5-oxo-2-phenyl-4H-pyrrolo[1,2-a]quinazoline-3-carbonitrile (source_name) BDBM50442528 (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:BDBM50442528 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50442528 Open - 10.1016/j.bmcl.2013.09.007 PMID: 24074844
PubChem CID354460 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1c(-c2ccccc2)cn2c1[nH]c(=O)c1ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056372/BDB056372.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056372/BDB056372.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056372/BDB056372.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056372/BDB056372.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056372/BDB056372.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50442528 IC50 9570 nM Low DOI: 10.1016/j.bmcl.2013.09.007
PMID: 24074844 		1