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BDBM553937

E3L026326
Internal ID: BDB026326
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB026326/BDB026326.sdf
Basic Properties
Compound ID
E3L026326
Internal ID
BDB026326
Molecular formula
C22H26N6O2
Molecular weight
406.490000
Exact mass
406.211724
XLogP
1.5623
TPSA
94.2200
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 3.00000000 nM
3 activity record(s) imported
InChIKey
KQWMSOMOYSGKJA-UHFFFAOYSA-N
SMILES
CCc1cc2cnc(CN3CCN(c4ccc(C(=O)NC)nc4)CC3)cc2[nH]c1=O
Aliases
BDBM553937 (preferred) 5-[4-[(3-ethyl-2-oxo-1H-1,6-naphthyridin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (source_name) BDBM553937 (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:BDBM553937 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553937 Open - 10.7270/Q2348PKV; 10.1021/acsmedchemlett.1c00122; 10.7270/Q2Z03D7J PMID: 33859786; 34570508
PubChem CID155587004 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2cnc(CN3CCN(c4ccc(C(=O)NC)nc4)CC3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026326/BDB026326.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026326/BDB026326.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026326/BDB026326.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026326/BDB026326.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026326/BDB026326.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM553937 IC50 3 nM Very high DOI: 10.7270/Q2Z03D7J
PMID: 34570508 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM553937 IC50 3 nM Very high DOI: 10.7270/Q2348PKV 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM553937 IC50 3 nM Very high DOI: 10.1021/acsmedchemlett.1c00122
PMID: 33859786 		1