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BDBM191213

E3L007983
Internal ID: BDB007983
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007983/BDB007983.sdf
Basic Properties
Compound ID
E3L007983
Internal ID
BDB007983
Molecular formula
C22H26N6O4
Molecular weight
438.488000
Exact mass
438.201553
XLogP
0.4389
TPSA
125.1100
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 32400.00000000 nM
1 activity record(s) imported
InChIKey
NJBICKNJLHIUBM-UHFFFAOYSA-N
SMILES
O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NCc1nc2c(c(=O)[nH]1)COCC2
Aliases
BDBM191213 (preferred) 2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide (source_name) BDBM191213 (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:BDBM191213 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM191213 Open - 10.7270/Q20P0XTF
PubChem CID136237307 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NCc1nc2c(c(=O)[nH]1)COCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007983/BDB007983.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007983/BDB007983.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007983/BDB007983.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007983/BDB007983.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007983/BDB007983.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM191213 IC50 32400 nM Low DOI: 10.7270/Q20P0XTF 1