< Back to small molecule database

BDBM50177460

E3L047594
Internal ID: BDB047594
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047594/BDB047594.sdf
Basic Properties
Compound ID
E3L047594
Internal ID
BDB047594
Molecular formula
C29H29N5O4
Molecular weight
511.582000
Exact mass
511.221954
XLogP
3.9025
TPSA
107.6300
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 8.00000000 nM
1 activity record(s) imported
InChIKey
SXPDWHYQPXJHIA-UHFFFAOYSA-N
SMILES
COc1ccc(NC(=O)N2CCCN(C(=O)c3cccc(Cc4n[nH]c(=O)c5ccccc45)c3)CC2)cc1
Aliases
BDBM50177460 (preferred) N-(4-methoxyphenyl)-4-(3-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoyl)-1,4-diazepane-1-carboxamide (source_name) BDBM50177460 (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:BDBM50177460 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50177460 Open - 10.1016/j.bmcl.2005.10.081 PMID: 16290932
PubChem CID44408056 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NC(=O)N2CCCN(C(=O)c3cccc(Cc4n[nH]c(=O)c5ccccc45)c3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047594/BDB047594.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047594/BDB047594.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047594/BDB047594.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047594/BDB047594.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047594/BDB047594.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50177460 IC50 8 nM Very high DOI: 10.1016/j.bmcl.2005.10.081
PMID: 16290932 		1