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BDBM707222

E3L035145
Internal ID: BDB035145
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB035145/BDB035145.sdf
Basic Properties
Compound ID
E3L035145
Internal ID
BDB035145
Molecular formula
C26H34N6O2
Molecular weight
462.598000
Exact mass
462.274324
XLogP
1.7800
TPSA
89.9300
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 7
Activity summary
IC50 unknown 0.77000000 nM
1 activity record(s) imported
InChIKey
PIFARTBLYHOZHR-UHFFFAOYSA-N
SMILES
CCC1=CC2N=CC(CN3CCN(c4ccc(C(=O)NC56CC(C5)C6)nc4)CC3)CC2NC1=O
Aliases
BDBM707222 (preferred) N-(bicyclo[1.1.1]pentan-1-yl)-5-(4-((7-ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl)piperazin-1-yl)picolinamide (source_name) BDBM707222 (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:BDBM707222 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM707222 Open - 10.7270/Q2542T3K
PubChem CID172991713 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1=CC2N=CC(CN3CCN(c4ccc(C(=O)NC56CC(C5)C6)nc4)CC3)CC2NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035145/BDB035145.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035145/BDB035145.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035145/BDB035145.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035145/BDB035145.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035145/BDB035145.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM707222 IC50 0.77 nM Very high DOI: 10.7270/Q2542T3K 1