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BDBM717584

E3L035861
Internal ID: BDB035861
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB035861/BDB035861.sdf
Basic Properties
Compound ID
E3L035861
Internal ID
BDB035861
Molecular formula
C22H26N6O2
Molecular weight
406.490000
Exact mass
406.211724
XLogP
1.5607
TPSA
94.2200
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 0.66000000 nM
2 activity record(s) imported
InChIKey
VOFZBTWKIZRALN-UHFFFAOYSA-N
SMILES
CCc1cc2ncc(CN3CC(N(C)c4ccc(C(=O)NC)nc4)C3)cc2[nH]c1=O
Aliases
BDBM717584 (preferred) 5-((1-((7-ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl)pyrrolidin-3-yl)amino)-N-methylpicolinamide (source_name) BDBM717584 (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:BDBM717584 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM717584 Open - 10.7270/Q2T72P7N; 10.7270/Q2NC65Q2
PubChem CID166088917 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc(CN3CC(N(C)c4ccc(C(=O)NC)nc4)C3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035861/BDB035861.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035861/BDB035861.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035861/BDB035861.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035861/BDB035861.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035861/BDB035861.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM717584 IC50 0.66 nM Very high DOI: 10.7270/Q2NC65Q2 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM717584 IC50 4.3 nM Very high DOI: 10.7270/Q2T72P7N 1