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BDBM50335639

E3L053014
Internal ID: BDB053014
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB053014/BDB053014.sdf
Basic Properties
Compound ID
E3L053014
Internal ID
BDB053014
Molecular formula
C17H12N6O
Molecular weight
316.324000
Exact mass
316.107259
XLogP
2.0379
TPSA
91.7300
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
24 / 5
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
MUCVVURUYXBTPX-UHFFFAOYSA-N
SMILES
O=c1[nH]c2c(Cc3nnn[nH]3)c3ccccc3n2c2ccccc12
Aliases
BDBM50335639 (preferred) Indolo[1,2-a]quinazolin-5(6H)-one, 7-(1H-tetrazol-5-ylmethyl)-(9CI) (source_name) BDBM50335639 (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:BDBM50335639 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50335639 Open - 10.1021/jm101251q PMID: 21174434
PubChem CID9904988 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2c(Cc3nnn[nH]3)c3ccccc3n2c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053014/BDB053014.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053014/BDB053014.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053014/BDB053014.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053014/BDB053014.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053014/BDB053014.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50335639 IC50 12 nM High DOI: 10.1021/jm101251q
PMID: 21174434 		1