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BDBM191148

E3L007944
Internal ID: BDB007944
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007944/BDB007944.sdf
Basic Properties
Compound ID
E3L007944
Internal ID
BDB007944
Molecular formula
C23H27FN4O3
Molecular weight
426.492000
Exact mass
426.206719
XLogP
1.9989
TPSA
95.1600
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 2700.00000000 nM
1 activity record(s) imported
InChIKey
JGQITQIJKWQWRA-UHFFFAOYSA-N
SMILES
O=C(CN1CCC(C(=O)c2ccc(F)cc2)CC1)NCc1nc2c(c(=O)[nH]1)CCCC2
Aliases
BDBM191148 (preferred) 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)methyl]acetamide (source_name) BDBM191148 (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:BDBM191148 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM191148 Open - 10.7270/Q20P0XTF
PubChem CID136237332 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CN1CCC(C(=O)c2ccc(F)cc2)CC1)NCc1nc2c(c(=O)[nH]1)CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007944/BDB007944.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007944/BDB007944.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007944/BDB007944.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007944/BDB007944.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007944/BDB007944.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM191148 IC50 2700 nM Low DOI: 10.7270/Q20P0XTF 1