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BDBM214221

E3L009147
Internal ID: BDB009147
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009147/BDB009147.sdf
Basic Properties
Compound ID
E3L009147
Internal ID
BDB009147
Molecular formula
C25H27N3O2
Molecular weight
401.510000
Exact mass
401.210327
XLogP
4.6203
TPSA
74.8500
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 2210.00000000 nM
1 activity record(s) imported
InChIKey
ZFVBEFRCHYYEND-UHFFFAOYSA-N
SMILES
CC(=O)Nc1cccc(-c2cccc(C(C)Cc3n[nH]c(=O)c4c3CCCC4)c2)c1
Aliases
BDBM214221 (preferred) N-[3-[3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]phenyl]phenyl]acetamide (source_name) BDBM214221 (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:BDBM214221 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214221 Open - 10.7270/Q2BZ64XD
PubChem CID69090498 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1cccc(-c2cccc(C(C)Cc3n[nH]c(=O)c4c3CCCC4)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009147/BDB009147.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009147/BDB009147.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009147/BDB009147.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009147/BDB009147.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009147/BDB009147.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214221 Ki 2210 nM Low DOI: 10.7270/Q2BZ64XD 1