< Back to small molecule database

BDBM191141

E3L007939
Internal ID: BDB007939
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007939/BDB007939.sdf
Basic Properties
Compound ID
E3L007939
Internal ID
BDB007939
Molecular formula
C22H25ClN4O4
Molecular weight
444.919000
Exact mass
444.156433
XLogP
1.7071
TPSA
104.3900
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 9100.00000000 nM
1 activity record(s) imported
InChIKey
HNYALLOQJOASHW-UHFFFAOYSA-N
SMILES
O=C(CN1CCC(C(=O)c2ccc(Cl)cc2)CC1)NCc1nc2c(c(=O)[nH]1)COCC2
Aliases
BDBM191141 (preferred) 2-[4-(4-Chloro-benzoyl)-piperidin-1-yl]-N-(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]-pyrimidin-2-ylmethyl)-acetamide (source_name) BDBM191141 (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:BDBM191141 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM191141 Open - 10.7270/Q20P0XTF
PubChem CID136237303 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CN1CCC(C(=O)c2ccc(Cl)cc2)CC1)NCc1nc2c(c(=O)[nH]1)COCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007939/BDB007939.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007939/BDB007939.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007939/BDB007939.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007939/BDB007939.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007939/BDB007939.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM191141 IC50 9100 nM Low DOI: 10.7270/Q20P0XTF 1