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BDBM191176

E3L007969
Internal ID: BDB007969
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007969/BDB007969.sdf
Basic Properties
Compound ID
E3L007969
Internal ID
BDB007969
Molecular formula
C24H27F3N4O4
Molecular weight
492.498000
Exact mass
492.198440
XLogP
2.1703
TPSA
95.6000
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 > 19000.00000000 nM
1 activity record(s) imported
InChIKey
DYSYSZSIEJMTPV-UHFFFAOYSA-N
SMILES
O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)CC(F)F)CC1
Aliases
BDBM191176 (preferred) N-(2,2-Difluoro-ethyl)-2-[4-(4-fluoro-benzoyl)-piperidin-1-yl]-N-(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-ylmethyl)-acetamide (source_name) BDBM191176 (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:BDBM191176 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM191176 Open - 10.7270/Q20P0XTF
PubChem CID136237418 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)CC(F)F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007969/BDB007969.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007969/BDB007969.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007969/BDB007969.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007969/BDB007969.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007969/BDB007969.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM191176 IC50 >19000 nM Low DOI: 10.7270/Q20P0XTF 1