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BDBM214084

E3L009013
Internal ID: BDB009013
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009013/BDB009013.sdf
Basic Properties
Compound ID
E3L009013
Internal ID
BDB009013
Molecular formula
C25H27N3O2
Molecular weight
401.510000
Exact mass
401.210327
XLogP
4.3718
TPSA
74.8500
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 678.00000000 nM
1 activity record(s) imported
InChIKey
ZTEOTPHJIHTFSF-FQEVSTJZSA-N
SMILES
CC[C@H](C(=O)Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)c1ccccc1
Aliases
BDBM214084 (preferred) (2S)-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-2-phenylbutanamide (source_name) BDBM214084 (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:BDBM214084 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214084 Open - 10.7270/Q2BZ64XD
PubChem CID69044286 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C(=O)Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009013/BDB009013.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009013/BDB009013.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009013/BDB009013.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009013/BDB009013.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009013/BDB009013.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214084 Ki 678 nM Moderate DOI: 10.7270/Q2BZ64XD 1