< Back to small molecule database

BDBM50177456

E3L047590
Internal ID: BDB047590
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047590/BDB047590.sdf
Basic Properties
Compound ID
E3L047590
Internal ID
BDB047590
Molecular formula
C26H30N4O3
Molecular weight
446.551000
Exact mass
446.231791
XLogP
3.1383
TPSA
95.1600
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
FEQIPHBKOMDKNA-UHFFFAOYSA-N
SMILES
CC(C)CNC(=O)C1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
Aliases
BDBM50177456 (preferred) N-isobutyl-1-(3-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoyl)piperidine-4-carboxamide (source_name) BDBM50177456 (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:BDBM50177456 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50177456 Open - 10.1016/j.bmcl.2005.10.081 PMID: 16290932
PubChem CID44407570 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CNC(=O)C1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047590/BDB047590.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047590/BDB047590.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047590/BDB047590.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047590/BDB047590.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047590/BDB047590.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50177456 IC50 16 nM High DOI: 10.1016/j.bmcl.2005.10.081
PMID: 16290932 		1