< Back to small molecule database

BDBM707229

E3L035152
Internal ID: BDB035152
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB035152/BDB035152.sdf
Basic Properties
Compound ID
E3L035152
Internal ID
BDB035152
Molecular formula
C30H39N7O2
Molecular weight
529.689000
Exact mass
529.316523
XLogP
1.2825
TPSA
92.6400
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 0.56000000 nM
1 activity record(s) imported
InChIKey
APXWJMRWWOYXCU-UHFFFAOYSA-N
SMILES
CCC1CC2N=CC(CN3CCN(C4C=CC(C(=O)NC5CN(c6ccccc6)C5)=NC4)CC3)=CC2NC1=O
Aliases
BDBM707229 (preferred) 5-(4-((7-ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl) piperazin-1-yl)-N-(1-phenylazetidin-3-yl)picolinamide (source_name) BDBM707229 (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:BDBM707229 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM707229 Open - 10.7270/Q2542T3K
PubChem CID172991720 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1CC2N=CC(CN3CCN(C4C=CC(C(=O)NC5CN(c6ccccc6)C5)=NC4)CC3)=CC2NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035152/BDB035152.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035152/BDB035152.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035152/BDB035152.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035152/BDB035152.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035152/BDB035152.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM707229 IC50 0.56 nM Very high DOI: 10.7270/Q2542T3K 1