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BDBM50295195

E3L051271
Internal ID: BDB051271
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051271/BDB051271.sdf
Basic Properties
Compound ID
E3L051271
Internal ID
BDB051271
Molecular formula
C17H19N5O2
Molecular weight
325.372000
Exact mass
325.153875
XLogP
0.9535
TPSA
73.7100
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
24 / 4
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
JNEAPOGYRXEHLQ-UHFFFAOYSA-N
SMILES
CN1CCCN(C(=O)c2cnn3c2[nH]c(=O)c2ccccc23)CC1
Aliases
BDBM50295195 (preferred) 3-(4-methyl-1,4-diazepane-1-carbonyl)pyrazolo[1,5-a]quinazolin-5(4H)-one (source_name) BDBM50295195 (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:BDBM50295195 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50295195 Open - 10.1016/j.bmcl.2009.05.113 PMID: 19541484
PubChem CID135965878 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCCN(C(=O)c2cnn3c2[nH]c(=O)c2ccccc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051271/BDB051271.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051271/BDB051271.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051271/BDB051271.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051271/BDB051271.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051271/BDB051271.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50295195 IC50 >1000 nM Moderate DOI: 10.1016/j.bmcl.2009.05.113
PMID: 19541484 		1