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BDBM50295183

E3L051259
Internal ID: BDB051259
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051259/BDB051259.sdf
Basic Properties
Compound ID
E3L051259
Internal ID
BDB051259
Molecular formula
C24H23N5O2
Molecular weight
413.481000
Exact mass
413.185175
XLogP
2.7630
TPSA
73.7100
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
31 / 6
Activity summary
IC50 unknown 500.00000000 nM
1 activity record(s) imported
InChIKey
LYEVPIATZNDPNA-SFHVURJKSA-N
SMILES
O=C(c1cccc(-c2cc3[nH]c(=O)c4ccccc4n3n2)c1)N1CCN2CCC[C@H]2C1
Aliases
BDBM50295183 (preferred) 2-[3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-4H-pyrazolo[1,5-a]quinazolin-5-one (source_name) BDBM50295183 (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:BDBM50295183 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50295183 Open - 10.1016/j.bmcl.2009.05.113 PMID: 19541484
PubChem CID135966031 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cccc(-c2cc3[nH]c(=O)c4ccccc4n3n2)c1)N1CCN2CCC[C@H]2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051259/BDB051259.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051259/BDB051259.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051259/BDB051259.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051259/BDB051259.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051259/BDB051259.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50295183 IC50 500 nM Moderate DOI: 10.1016/j.bmcl.2009.05.113
PMID: 19541484 		1