< Back to small molecule database

BDBM438096

E3L018622
Internal ID: BDB018622
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB018622/BDB018622.sdf
Basic Properties
Compound ID
E3L018622
Internal ID
BDB018622
Molecular formula
C26H23FN6O3
Molecular weight
486.507000
Exact mass
486.181567
XLogP
3.3741
TPSA
116.2300
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
MSDVWFUQWNJZFT-UHFFFAOYSA-N
SMILES
CC1CN(C(=O)c2cc(COc3ccccc3C(N)=O)ccc2F)Cc2nnc(-c3ccccn3)n21
Aliases
BDBM438096 (preferred) 2-[[4-fluoro-3-(5-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methoxy]benzamide (source_name) BDBM438096 (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:BDBM438096 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM438096 Open - 10.7270/Q2TM7F43; 10.7270/Q2445S6B PMID: 37567056
PubChem CID140912442 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CN(C(=O)c2cc(COc3ccccc3C(N)=O)ccc2F)Cc2nnc(-c3ccccn3)n21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018622/BDB018622.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018622/BDB018622.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018622/BDB018622.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018622/BDB018622.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018622/BDB018622.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM438096 IC50 <100 nM High DOI: 10.7270/Q2TM7F43 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM438096 IC50 230 nM Moderate DOI: 10.7270/Q2445S6B
PMID: 37567056 		1