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BDBM50360942

E3L053963
Internal ID: BDB053963
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB053963/BDB053963.sdf
Basic Properties
Compound ID
E3L053963
Internal ID
BDB053963
Molecular formula
C30H31N3O6
Molecular weight
529.593000
Exact mass
529.221286
XLogP
3.9890
TPSA
125.6400
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 7.00000000 nM
1 activity record(s) imported
InChIKey
LKLUUPJMKYFYIM-FQEVSTJZSA-N
SMILES
CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
Aliases
BDBM50360942 (preferred) BDBM50360942 (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:BDBM50360942 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50360942 Open - 10.1016/j.bmcl.2011.11.032 PMID: 22153339
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053963/BDB053963.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053963/BDB053963.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053963/BDB053963.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053963/BDB053963.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053963/BDB053963.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50360942 IC50 7 nM Very high DOI: 10.1016/j.bmcl.2011.11.032
PMID: 22153339 		1