< Back to small molecule database

BDBM50177439

E3L047575
Internal ID: BDB047575
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047575/BDB047575.sdf
Basic Properties
Compound ID
E3L047575
Internal ID
BDB047575
Molecular formula
C26H27N5O5S
Molecular weight
521.599000
Exact mass
521.173290
XLogP
2.6555
TPSA
129.4700
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
XMVRQCIUVHYAHY-UHFFFAOYSA-N
SMILES
Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
Aliases
BDBM50177439 (preferred) 4-(3-(1-(3,5-dimethylisoxazol-4-ylsulfonyl)-1,4-diazepane-4-carbonyl)benzyl)phthalazin-1(2H)-one (source_name) BDBM50177439 (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:BDBM50177439 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50177439 Open - 10.1016/j.bmcl.2005.10.081 PMID: 16290932
PubChem CID44408105 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1S(=O)(=O)N1CCCN(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/BDB047575/BDB047575.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047575/BDB047575.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047575/BDB047575.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047575/BDB047575.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047575/BDB047575.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50177439 IC50 12 nM High DOI: 10.1016/j.bmcl.2005.10.081
PMID: 16290932 		1