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BDBM213934

E3L008873
Internal ID: BDB008873
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008873/BDB008873.sdf
Basic Properties
Compound ID
E3L008873
Internal ID
BDB008873
Molecular formula
C26H34N4O3
Molecular weight
450.583000
Exact mass
450.263091
XLogP
2.9601
TPSA
86.3700
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
Ki unknown 27.00000000 nM
1 activity record(s) imported
InChIKey
REPVKMHWSZFQLQ-UHFFFAOYSA-N
SMILES
CCN(CC)C(=O)C1CCCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)C1
Aliases
BDBM213934 (preferred) N,N-diethyl-1-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]piperidine-3-carboxamide (source_name) BDBM213934 (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:BDBM213934 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213934 Open - 10.7270/Q2BZ64XD
PubChem CID59830115 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)c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008873/BDB008873.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008873/BDB008873.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008873/BDB008873.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008873/BDB008873.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008873/BDB008873.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213934 Ki 27 nM High DOI: 10.7270/Q2BZ64XD 1