< Back to small molecule database

BDBM684713

E3L034167
Internal ID: BDB034167
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB034167/BDB034167.sdf
Basic Properties
Compound ID
E3L034167
Internal ID
BDB034167
Molecular formula
C25H27FN4O2
Molecular weight
434.515000
Exact mass
434.211804
XLogP
3.5819
TPSA
78.0900
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 1.70000000 nM
1 activity record(s) imported
InChIKey
FBECDBFSDIUXKO-UHFFFAOYSA-N
SMILES
CCc1cc2ncc(CN3CC=C(c4ccc(C(=O)NC)c(F)c4C)CC3)cc2[nH]c1=O
Aliases
BDBM684713 (preferred) 4-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluoro-N,3-dimethylbenzamide (source_name) BDBM684713 (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:BDBM684713 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM684713 Open - 10.7270/Q2KS6WV2
PubChem CID170775021 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc(CN3CC=C(c4ccc(C(=O)NC)c(F)c4C)CC3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034167/BDB034167.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034167/BDB034167.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034167/BDB034167.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034167/BDB034167.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034167/BDB034167.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM684713 IC50 1.7 nM Very high DOI: 10.7270/Q2KS6WV2 1