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BDBM214096

E3L009025
Internal ID: BDB009025
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009025/BDB009025.sdf
Basic Properties
Compound ID
E3L009025
Internal ID
BDB009025
Molecular formula
C24H34N4O2
Molecular weight
410.562000
Exact mass
410.268176
XLogP
3.6885
TPSA
78.0900
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
30 / 3
Activity summary
Ki unknown 1590.00000000 nM
1 activity record(s) imported
InChIKey
KSZYOAGICNCFCW-KRWDZBQOSA-N
SMILES
CCCN(CCC)[C@@H](C)C(=O)Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1
Aliases
BDBM214096 (preferred) (2S)-2-(dipropylamino)-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]propanamide (source_name) BDBM214096 (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:BDBM214096 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214096 Open - 10.7270/Q2BZ64XD
PubChem CID69311957 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN(CCC)[C@@H](C)C(=O)Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009025/BDB009025.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009025/BDB009025.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009025/BDB009025.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009025/BDB009025.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009025/BDB009025.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214096 Ki 1590 nM Low DOI: 10.7270/Q2BZ64XD 1