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BDBM50416360

E3L055415
Internal ID: BDB055415
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055415/BDB055415.sdf
Basic Properties
Compound ID
E3L055415
Internal ID
BDB055415
Molecular formula
C28H34N2O3
Molecular weight
446.591000
Exact mass
446.256943
XLogP
5.0640
TPSA
54.5600
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 9.20000000 nM
1 activity record(s) imported
InChIKey
OUKAFGPUQWPFJU-UHFFFAOYSA-N
SMILES
CCc1cc2cc(C(CCN3CCCCC3)Cc3ccc4c(c3)OCCO4)ccc2[nH]c1=O
Aliases
BDBM50416360 (preferred) 6-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-piperidin-1-ylbutan-2-yl]-3-ethyl-1H-quinolin-2-one (source_name) BDBM50416360 (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:BDBM50416360 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50416360 Open - 10.1021/jm100012m PMID: 20364863
PubChem CID49798923 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2cc(C(CCN3CCCCC3)Cc3ccc4c(c3)OCCO4)ccc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055415/BDB055415.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055415/BDB055415.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055415/BDB055415.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055415/BDB055415.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055415/BDB055415.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50416360 IC50 9.2 nM Very high DOI: 10.1021/jm100012m
PMID: 20364863 		1