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2-cyclohexylpyrazolo[1,5-a]quinazolin-5(4H)-one

E3L051254
Internal ID: BDB051254
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051254/BDB051254.sdf
Basic Properties
Compound ID
E3L051254
Internal ID
BDB051254
Molecular formula
C16H17N3O
Molecular weight
267.332000
Exact mass
267.137162
XLogP
3.2235
TPSA
50.1600
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
20 / 4
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
BVXATMAVXIEYKD-UHFFFAOYSA-N
SMILES
O=c1[nH]c2cc(C3CCCCC3)nn2c2ccccc12
Aliases
BDBM50295178 (preferred) 2-cyclohexylpyrazolo[1,5-a]quinazolin-5(4H)-one (source_name) BDBM50295178 (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:BDBM50295178 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50295178 Open - 10.1016/j.bmcl.2009.05.113 PMID: 19541484
PubChem CID136123441 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2cc(C3CCCCC3)nn2c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051254/BDB051254.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051254/BDB051254.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051254/BDB051254.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051254/BDB051254.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051254/BDB051254.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50295178 IC50 200 nM Moderate DOI: 10.1016/j.bmcl.2009.05.113
PMID: 19541484 		1