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BDBM717586

E3L035862
Internal ID: BDB035862
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB035862/BDB035862.sdf
Basic Properties
Compound ID
E3L035862
Internal ID
BDB035862
Molecular formula
C25H26FN5O2
Molecular weight
447.514000
Exact mass
447.207053
XLogP
3.0100
TPSA
90.9800
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 0.41000000 nM
1 activity record(s) imported
InChIKey
YYWUIISKCGYSCT-PZJWPPBQSA-N
SMILES
CCc1cc2ncc(CN3CC=C(c4ccc(C(=O)N[C@@H]5C[C@@H]5F)nc4)CC3)cc2[nH]c1=O
Aliases
BDBM717586 (preferred) 1''-((7-ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl)-N-((1R,2S)-2-fluorocyclopropyl)-1'',2'',3'',6''-tetrahydro-[3,4''-bipyridine]-6-carboxamide (source_name) BDBM717586 (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:BDBM717586 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM717586 Open - 10.7270/Q2NC65Q2
PubChem CID168177315 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc(CN3CC=C(c4ccc(C(=O)N[C@@H]5C[C@@H]5F)nc4)CC3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035862/BDB035862.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035862/BDB035862.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035862/BDB035862.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035862/BDB035862.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035862/BDB035862.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM717586 IC50 0.41 nM Very high DOI: 10.7270/Q2NC65Q2 1