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BDBM213909

E3L008848
Internal ID: BDB008848
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008848/BDB008848.sdf
Basic Properties
Compound ID
E3L008848
Internal ID
BDB008848
Molecular formula
C23H29FN4O2
Molecular weight
412.509000
Exact mass
412.227454
XLogP
3.1931
TPSA
78.0900
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 18.00000000 nM
2 activity record(s) imported
InChIKey
SSVNCMZVCHEGOS-UHFFFAOYSA-N
SMILES
O=C(CCN1CCCCC1)Nc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F
Aliases
BDBM213909 (preferred) N-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-3-piperidin-1-ylpropanamide (source_name) BDBM213909 (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:BDBM213909 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213909 Open - 10.7270/Q2BZ64XD
PubChem CID25005730 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCN1CCCCC1)Nc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008848/BDB008848.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008848/BDB008848.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008848/BDB008848.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008848/BDB008848.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008848/BDB008848.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213909 Ki 20 nM High DOI: 10.7270/Q2BZ64XD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213909 Ki 18 nM High DOI: 10.7270/Q2BZ64XD 1