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BDBM50595997

E3L062269
Internal ID: BDB062269
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062269/BDB062269.sdf
Basic Properties
Compound ID
E3L062269
Internal ID
BDB062269
Molecular formula
C24H25FN4O2
Molecular weight
420.488000
Exact mass
420.196154
XLogP
2.9240
TPSA
68.4400
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 1.30000000 nM
1 activity record(s) imported
InChIKey
AEUHXAJXFXCXEC-UHFFFAOYSA-N
SMILES
CC(=O)N1CCN(Cc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)CC1
Aliases
BDBM50595997 (preferred) 2-[4-[(4-Acetylpiperazin-1-yl)methyl]phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (source_name) BDBM50595997 (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:BDBM50595997 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50595997 Open - 10.7270/Q27H1PMP PMID: 34656898
PubChem CID168282946 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN(Cc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062269/BDB062269.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062269/BDB062269.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062269/BDB062269.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062269/BDB062269.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062269/BDB062269.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50595997 IC50 1.3 nM Very high DOI: 10.7270/Q27H1PMP
PMID: 34656898 		1