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BDBM707221

E3L035144
Internal ID: BDB035144
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB035144/BDB035144.sdf
Basic Properties
Compound ID
E3L035144
Internal ID
BDB035144
Molecular formula
C28H40N6O2
Molecular weight
492.668000
Exact mass
492.321275
XLogP
1.7264
TPSA
89.4000
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 0.70000000 nM
1 activity record(s) imported
InChIKey
YKECUXUNJXXETH-UHFFFAOYSA-N
SMILES
CCC1CC2N=CC(CN3CCN(C4C=CC(C(=O)NC5CC6(CCC6)C5)=NC4)CC3)=CC2NC1=O
Aliases
BDBM707221 (preferred) 5-(4-((7-ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl) piperazin-1-yl)-N-(spiro[3.3]heptan-2-yl)picolinamide (source_name) BDBM707221 (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:BDBM707221 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM707221 Open - 10.7270/Q2542T3K
PubChem CID172991712 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)NC5CC6(CCC6)C5)=NC4)CC3)=CC2NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035144/BDB035144.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035144/BDB035144.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035144/BDB035144.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035144/BDB035144.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035144/BDB035144.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM707221 IC50 0.7 nM Very high DOI: 10.7270/Q2542T3K 1