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BDBM50120715

E3L046092
Internal ID: BDB046092
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046092/BDB046092.sdf
Basic Properties
Compound ID
E3L046092
Internal ID
BDB046092
Molecular formula
C17H15FN2
Molecular weight
266.319000
Exact mass
266.121927
XLogP
3.6197
TPSA
27.8200
HBA / HBD
1 / 2
Rotatable bonds
1
Heavy atoms / rings
20 / 4
Activity summary
Ki > 10000.00000000 nM
1 activity record(s) imported
InChIKey
ATLLOSJYMSQHDH-UHFFFAOYSA-N
SMILES
Fc1ccc(-c2[nH]c3cccc4c3c2CCNC4)cc1
Aliases
BDBM50120715 (preferred) 2-(4-Fluorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene (source_name) BDBM50120715 (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:BDBM50120715 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50120715 Open - 10.1021/jm020259n PMID: 12408707
PubChem CID11010927 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1ccc(-c2[nH]c3cccc4c3c2CCNC4)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046092/BDB046092.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046092/BDB046092.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046092/BDB046092.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046092/BDB046092.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046092/BDB046092.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120715 Ki >10000 nM Low DOI: 10.1021/jm020259n
PMID: 12408707 		1