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BDBM50595996

E3L062268
Internal ID: BDB062268
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062268/BDB062268.sdf
Basic Properties
Compound ID
E3L062268
Internal ID
BDB062268
Molecular formula
C22H24FN3O
Molecular weight
365.452000
Exact mass
365.190341
XLogP
4.1017
TPSA
48.1300
HBA / HBD
2 / 2
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 0.61000000 nM
1 activity record(s) imported
InChIKey
IFVPMPLYZAFFCS-UHFFFAOYSA-N
SMILES
CCN(CC)Cc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
Aliases
BDBM50595996 (preferred) 2-[4-(Diethylaminomethyl)phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (source_name) BDBM50595996 (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:BDBM50595996 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50595996 Open - 10.7270/Q27H1PMP PMID: 34656898
PubChem CID168294369 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)Cc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062268/BDB062268.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062268/BDB062268.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062268/BDB062268.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062268/BDB062268.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062268/BDB062268.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50595996 IC50 0.61 nM Very high DOI: 10.7270/Q27H1PMP
PMID: 34656898 		1