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BDBM50596002

E3L062274
Internal ID: BDB062274
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062274/BDB062274.sdf
Basic Properties
Compound ID
E3L062274
Internal ID
BDB062274
Molecular formula
C26H25FN6O
Molecular weight
456.525000
Exact mass
456.207388
XLogP
3.3721
TPSA
77.1500
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 1.20000000 nM
1 activity record(s) imported
InChIKey
XKOPYVMSQOJAFI-UHFFFAOYSA-N
SMILES
O=C1NCCc2c(-c3ccc(CN4CCN(c5ncccn5)CC4)cc3)[nH]c3cc(F)cc1c23
Aliases
BDBM50596002 (preferred) 6-Fluoro-2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (source_name) BDBM50596002 (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:BDBM50596002 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50596002 Open - 10.7270/Q27H1PMP PMID: 34656898
PubChem CID168268867 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCc2c(-c3ccc(CN4CCN(c5ncccn5)CC4)cc3)[nH]c3cc(F)cc1c23 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062274/BDB062274.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062274/BDB062274.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062274/BDB062274.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062274/BDB062274.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062274/BDB062274.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50596002 IC50 1.2 nM Very high DOI: 10.7270/Q27H1PMP
PMID: 34656898 		1