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BDBM50651272

E3L065327
Internal ID: BDB065327
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB065327/BDB065327.sdf
Basic Properties
Compound ID
E3L065327
Internal ID
BDB065327
Molecular formula
C27H22FN7O3
Molecular weight
511.517000
Exact mass
511.176816
XLogP
2.7477
TPSA
118.7700
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 4.60000000 nM
1 activity record(s) imported
InChIKey
DCYYLLTXYGXPKA-UHFFFAOYSA-N
SMILES
CC1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)Cc2nnc(-c3ccccn3)n21
Aliases
BDBM50651272 (preferred) 1-[[4-fluoro-3-(5-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]quinazoline-2,4-dione (source_name) BDBM50651272 (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:BDBM50651272 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50651272 Open - 10.7270/Q2445S6B PMID: 37567056
PubChem CID177371743 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)Cc2nnc(-c3ccccn3)n21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065327/BDB065327.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065327/BDB065327.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065327/BDB065327.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065327/BDB065327.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065327/BDB065327.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50651272 IC50 4.6 nM Very high DOI: 10.7270/Q2445S6B
PMID: 37567056 		1