< Back to small molecule database

BDBM214272

E3L009196
Internal ID: BDB009196
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009196/BDB009196.sdf
Basic Properties
Compound ID
E3L009196
Internal ID
BDB009196
Molecular formula
C26H29N3O2
Molecular weight
415.537000
Exact mass
415.225977
XLogP
4.7893
TPSA
74.8500
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
Ki unknown 122.00000000 nM
1 activity record(s) imported
InChIKey
QXYUSCHXLWFDBY-UHFFFAOYSA-N
SMILES
CC(C)(C)c1cccc(NC(=O)c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)c1
Aliases
BDBM214272 (preferred) N-(3-tert-butylphenyl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide (source_name) BDBM214272 (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:BDBM214272 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214272 Open - 10.7270/Q2BZ64XD
PubChem CID69044538 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1cccc(NC(=O)c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009196/BDB009196.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009196/BDB009196.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009196/BDB009196.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009196/BDB009196.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009196/BDB009196.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214272 Ki 122 nM Moderate DOI: 10.7270/Q2BZ64XD 1