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BDBM717591

E3L035867
Internal ID: BDB035867
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB035867/BDB035867.sdf
Basic Properties
Compound ID
E3L035867
Internal ID
BDB035867
Molecular formula
C26H27N7O2
Molecular weight
469.549000
Exact mass
469.222623
XLogP
3.5501
TPSA
108.8000
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 0.19000000 nM
1 activity record(s) imported
InChIKey
OUIIFMPZYMXWMJ-UHFFFAOYSA-N
SMILES
CCc1cc2ncc(C=C3CCN(c4ccc(C(=O)Nc5cnn(C)c5)nc4)CC3)cc2[nH]c1=O
Aliases
BDBM717591 (preferred) 5-(4-((7-ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methylene)piperidin-1-yl)-N-(1-methyl-1H-pyrazol-4-yl)picolinamide (source_name) BDBM717591 (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:BDBM717591 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM717591 Open - 10.7270/Q2NC65Q2
PubChem CID168177323 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc(C=C3CCN(c4ccc(C(=O)Nc5cnn(C)c5)nc4)CC3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035867/BDB035867.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035867/BDB035867.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035867/BDB035867.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035867/BDB035867.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035867/BDB035867.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM717591 IC50 0.19 nM Very high DOI: 10.7270/Q2NC65Q2 1