< Back to small molecule database

BDBM50596000

E3L062272
Internal ID: BDB062272
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062272/BDB062272.sdf
Basic Properties
Compound ID
E3L062272
Internal ID
BDB062272
Molecular formula
C23H25FN4O
Molecular weight
392.478000
Exact mass
392.201240
XLogP
3.1830
TPSA
74.1500
HBA / HBD
3 / 3
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 0.41000000 nM
1 activity record(s) imported
InChIKey
VONMSJQAKXAFNE-UHFFFAOYSA-N
SMILES
NC1CCN(Cc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)CC1
Aliases
BDBM50596000 (preferred) 2-[4-[(4-Aminopiperidin-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) BDBM50596000 (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:BDBM50596000 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50596000 Open - 10.7270/Q27H1PMP PMID: 34656898
PubChem CID168206990 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC1CCN(Cc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062272/BDB062272.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062272/BDB062272.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062272/BDB062272.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062272/BDB062272.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062272/BDB062272.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50596000 IC50 0.41 nM Very high DOI: 10.7270/Q27H1PMP
PMID: 34656898 		1