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BDBM191202

E3L007980
Internal ID: BDB007980
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007980/BDB007980.sdf
Basic Properties
Compound ID
E3L007980
Internal ID
BDB007980
Molecular formula
C25H27F5N4O5
Molecular weight
558.504000
Exact mass
558.190161
XLogP
2.9298
TPSA
104.8300
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
39 / 4
Activity summary
IC50 > 19000.00000000 nM
1 activity record(s) imported
InChIKey
KJYQLKOWSQIIBB-UHFFFAOYSA-N
SMILES
O=C(c1ccc(OC(F)(F)F)cc1)C1CCN(CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)CC(F)F)CC1
Aliases
BDBM191202 (preferred) N-(2,2-difluoroethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]-2-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]acetamide (source_name) BDBM191202 (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:BDBM191202 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM191202 Open - 10.7270/Q20P0XTF
PubChem CID136237488 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(OC(F)(F)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/BDB007980/BDB007980.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007980/BDB007980.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007980/BDB007980.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007980/BDB007980.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007980/BDB007980.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM191202 IC50 >19000 nM Low DOI: 10.7270/Q20P0XTF 1