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BDBM213935

E3L008874
Internal ID: BDB008874
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008874/BDB008874.sdf
Basic Properties
Compound ID
E3L008874
Internal ID
BDB008874
Molecular formula
C26H33FN4O3
Molecular weight
468.573000
Exact mass
468.253669
XLogP
3.0992
TPSA
86.3700
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
Ki unknown 6.00000000 nM
2 activity record(s) imported
InChIKey
JKGIHNKPTSAXOU-UHFFFAOYSA-N
SMILES
CCN(CC)C(=O)C1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)C1
Aliases
BDBM213935 (preferred) N,N-diethyl-1-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]piperidine-3-carboxamide (source_name) BDBM213935 (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:BDBM213935 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213935 Open - 10.7270/Q2BZ64XD
PubChem CID59830124 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)C(=O)C1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008874/BDB008874.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008874/BDB008874.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008874/BDB008874.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008874/BDB008874.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008874/BDB008874.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213935 Ki 6 nM Very high DOI: 10.7270/Q2BZ64XD 2 source records