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BDBM259544

E3L012200
Internal ID: BDB012200
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB012200/BDB012200.sdf
Basic Properties
Compound ID
E3L012200
Internal ID
BDB012200
Molecular formula
C23H24N6O2
Molecular weight
416.485000
Exact mass
416.196074
XLogP
2.4709
TPSA
97.9800
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 1800.00000000 nM
1 activity record(s) imported
InChIKey
ABCZORPRBCURRK-UHFFFAOYSA-N
SMILES
O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCN(c2n[nH]c3ccccc23)CC1
Aliases
BDBM259544 (preferred) 2-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one (source_name) BDBM259544 (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:BDBM259544 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM259544 Open - 10.7270/Q2FN154F
PubChem CID136253175 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCN(c2n[nH]c3ccccc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012200/BDB012200.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012200/BDB012200.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012200/BDB012200.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012200/BDB012200.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012200/BDB012200.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM259544 IC50 1800 nM Low DOI: 10.7270/Q2FN154F 1