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BDBM214254

E3L009178
Internal ID: BDB009178
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009178/BDB009178.sdf
Basic Properties
Compound ID
E3L009178
Internal ID
BDB009178
Molecular formula
C23H30N4O3
Molecular weight
410.518000
Exact mass
410.231791
XLogP
1.6916
TPSA
87.3200
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
IIMRBOQHMOYWAM-UHFFFAOYSA-N
SMILES
O=C(NCCCN1CCOCC1)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1
Aliases
BDBM214254 (preferred) N-(3-morpholin-4-ylpropyl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide (source_name) BDBM214254 (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:BDBM214254 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214254 Open - 10.7270/Q2BZ64XD
PubChem CID69045334 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCCN1CCOCC1)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009178/BDB009178.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009178/BDB009178.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009178/BDB009178.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009178/BDB009178.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009178/BDB009178.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214254 Ki 25 nM High DOI: 10.7270/Q2BZ64XD 1