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BDBM214258

E3L009182
Internal ID: BDB009182
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009182/BDB009182.sdf
Basic Properties
Compound ID
E3L009182
Internal ID
BDB009182
Molecular formula
C32H31N3O4
Molecular weight
521.617000
Exact mass
521.231456
XLogP
5.8278
TPSA
101.1500
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
39 / 5
Activity summary
Ki unknown 223.00000000 nM
1 activity record(s) imported
InChIKey
MPRRVSYWVCSADF-UHFFFAOYSA-N
SMILES
O=C(CCC(=O)c1ccc(Oc2ccccc2)cc1)Nc1cccc(CCc2n[nH]c(=O)c3c2CCCC3)c1
Aliases
BDBM214258 (preferred) 4-oxo-N-[3-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]phenyl]-4-(4-phenoxyphenyl)butanamide (source_name) BDBM214258 (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:BDBM214258 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214258 Open - 10.7270/Q2BZ64XD
PubChem CID69043849 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCC(=O)c1ccc(Oc2ccccc2)cc1)Nc1cccc(CCc2n[nH]c(=O)c3c2CCCC3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009182/BDB009182.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009182/BDB009182.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009182/BDB009182.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009182/BDB009182.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009182/BDB009182.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214258 Ki 223 nM Moderate DOI: 10.7270/Q2BZ64XD 1