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BDBM50177457

E3L047591
Internal ID: BDB047591
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047591/BDB047591.sdf
Basic Properties
Compound ID
E3L047591
Internal ID
BDB047591
Molecular formula
C31H32N4O4
Molecular weight
524.621000
Exact mass
524.242356
XLogP
3.8298
TPSA
95.6000
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 8.00000000 nM
1 activity record(s) imported
InChIKey
WWVJBOVXGHBKEI-UHFFFAOYSA-N
SMILES
COc1cccc(CCC(=O)N2CCCN(C(=O)c3cccc(Cc4n[nH]c(=O)c5ccccc45)c3)CC2)c1
Aliases
BDBM50177457 (preferred) 4-(3-(1-(3-(3-methoxyphenyl)propanoyl)-1,4-diazepane-4-carbonyl)benzyl)phthalazin-1(2H)-one (source_name) BDBM50177457 (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:BDBM50177457 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50177457 Open - 10.1016/j.bmcl.2005.10.081 PMID: 16290932
PubChem CID44408111 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CCC(=O)N2CCCN(C(=O)c3cccc(Cc4n[nH]c(=O)c5ccccc45)c3)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047591/BDB047591.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047591/BDB047591.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047591/BDB047591.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047591/BDB047591.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047591/BDB047591.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50177457 IC50 8 nM Very high DOI: 10.1016/j.bmcl.2005.10.081
PMID: 16290932 		1