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BDBM50120398

E3L046071
Internal ID: BDB046071
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046071/BDB046071.sdf
Basic Properties
Compound ID
E3L046071
Internal ID
BDB046071
Molecular formula
C18H15FN4O2
Molecular weight
338.342000
Exact mass
338.117904
XLogP
2.0816
TPSA
86.0200
HBA / HBD
3 / 4
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 6.60000000 nM
1 activity record(s) imported
InChIKey
HCDRGKUOZOZNLB-UHFFFAOYSA-N
SMILES
CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2C(=O)NNC4=O)cc1
Aliases
BDBM50120398 (preferred) 6-Fluoro-2-[4-(methylaminomethyl)phenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione (source_name) BDBM50120398 (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:BDBM50120398 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50120398 Open - 10.1016/j.bmcl.2015.08.060 PMID: 26342868
PubChem CID122190532 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2C(=O)NNC4=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046071/BDB046071.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046071/BDB046071.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046071/BDB046071.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046071/BDB046071.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046071/BDB046071.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120398 IC50 6.6 nM Very high DOI: 10.1016/j.bmcl.2015.08.060
PMID: 26342868 		1