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BDBM684712

E3L034166
Internal ID: BDB034166
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB034166/BDB034166.sdf
Basic Properties
Compound ID
E3L034166
Internal ID
BDB034166
Molecular formula
C24H24ClFN4O2
Molecular weight
454.933000
Exact mass
454.157182
XLogP
3.9269
TPSA
78.0900
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 2.20000000 nM
1 activity record(s) imported
InChIKey
OESCMBBVDWKZRI-UHFFFAOYSA-N
SMILES
CCc1cc2ncc(CN3CC=C(c4ccc(C(=O)NC)c(F)c4Cl)CC3)cc2[nH]c1=O
Aliases
BDBM684712 (preferred) 3-chloro-4-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluoro-N-methylbenzamide (source_name) BDBM684712 (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:BDBM684712 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM684712 Open - 10.7270/Q2KS6WV2
PubChem CID170775008 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)c4Cl)CC3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034166/BDB034166.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034166/BDB034166.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034166/BDB034166.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034166/BDB034166.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034166/BDB034166.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM684712 IC50 2.2 nM Very high DOI: 10.7270/Q2KS6WV2 1