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BDBM259565

E3L012219
Internal ID: BDB012219
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB012219/BDB012219.sdf
Basic Properties
Compound ID
E3L012219
Internal ID
BDB012219
Molecular formula
C25H25ClN4O3
Molecular weight
464.953000
Exact mass
464.161518
XLogP
3.8737
TPSA
95.1600
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 7350.00000000 nM
1 activity record(s) imported
InChIKey
NBKVXVGFZZVSGF-UHFFFAOYSA-N
SMILES
O=C1Nc2cc(Cl)ccc2C1C1CCN(C(=O)CCCc2nc3ccccc3c(=O)[nH]2)CC1
Aliases
BDBM259565 (preferred) 2-[4-[4-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one (source_name) BDBM259565 (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:BDBM259565 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM259565 Open - 10.7270/Q2FN154F
PubChem CID136612479 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2cc(Cl)ccc2C1C1CCN(C(=O)CCCc2nc3ccccc3c(=O)[nH]2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012219/BDB012219.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012219/BDB012219.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012219/BDB012219.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012219/BDB012219.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012219/BDB012219.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM259565 IC50 7350 nM Low DOI: 10.7270/Q2FN154F 1