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BDBM50439794

E3L056225
Internal ID: BDB056225
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056225/BDB056225.sdf
Basic Properties
Compound ID
E3L056225
Internal ID
BDB056225
Molecular formula
C24H29FN4O4
Molecular weight
456.518000
Exact mass
456.217284
XLogP
1.9251
TPSA
95.6000
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 19000.00000000 nM
1 activity record(s) imported
InChIKey
TWJFMOWGAAKBEI-UHFFFAOYSA-N
SMILES
CCN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1
Aliases
BDBM50439794 (preferred) N-ethyl-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide (source_name) BDBM50439794 (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:BDBM50439794 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50439794 Open - 10.1021/jm400807n PMID: 23844574
PubChem CID136244045 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056225/BDB056225.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056225/BDB056225.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056225/BDB056225.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056225/BDB056225.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056225/BDB056225.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50439794 IC50 >19000 nM Low DOI: 10.1021/jm400807n
PMID: 23844574 		1