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BDBM214338

E3L009262
Internal ID: BDB009262
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009262/BDB009262.sdf
Basic Properties
Compound ID
E3L009262
Internal ID
BDB009262
Molecular formula
C27H31N3O4
Molecular weight
461.562000
Exact mass
461.231456
XLogP
3.6193
TPSA
93.3100
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
34 / 4
Activity summary
Ki unknown 48.00000000 nM
1 activity record(s) imported
InChIKey
DZWHNYOXEZTSEP-UHFFFAOYSA-N
SMILES
CCOc1ccc(CCNC(=O)c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)cc1OC
Aliases
BDBM214338 (preferred) N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide (source_name) BDBM214338 (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:BDBM214338 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214338 Open - 10.7270/Q2BZ64XD
PubChem CID69045015 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(CCNC(=O)c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009262/BDB009262.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009262/BDB009262.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009262/BDB009262.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009262/BDB009262.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009262/BDB009262.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214338 Ki 48 nM High DOI: 10.7270/Q2BZ64XD 1