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BDBM50154738

E3L046973
Internal ID: BDB046973
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046973/BDB046973.sdf
Basic Properties
Compound ID
E3L046973
Internal ID
BDB046973
Molecular formula
C18H16FN5O
Molecular weight
337.358000
Exact mass
337.133888
XLogP
3.2264
TPSA
82.2700
HBA / HBD
3 / 3
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
Ki unknown 57.00000000 nM
1 activity record(s) imported
InChIKey
KJSOHAHEBXGLQQ-UHFFFAOYSA-N
SMILES
N=NNCc1c(-c2ccc(F)cc2)n2c3c(cccc13)C(=O)NCC2
Aliases
BDBM50154738 (preferred) 2-(4-fluorophenyl)-3-[(1E)-triazan-1-ylidenemethyl]-1,10-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4(13),5,7-tetraen-9-one (source_name) BDBM50154738 (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:BDBM50154738 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50154738 Open - 10.1021/jm030513r PMID: 15481984
PubChem CID91933103 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N=NNCc1c(-c2ccc(F)cc2)n2c3c(cccc13)C(=O)NCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046973/BDB046973.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046973/BDB046973.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046973/BDB046973.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046973/BDB046973.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046973/BDB046973.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50154738 Ki 57 nM High DOI: 10.1021/jm030513r
PMID: 15481984 		1