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BDBM50154726

E3L046961
Internal ID: BDB046961
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046961/BDB046961.sdf
Basic Properties
Compound ID
E3L046961
Internal ID
BDB046961
Molecular formula
C18H14FN3O2
Molecular weight
323.327000
Exact mass
323.107005
XLogP
3.4572
TPSA
63.4600
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
Ki unknown 6.00000000 nM
2 activity record(s) imported
InChIKey
IJLWIXONXRLUSG-UHFFFAOYSA-N
SMILES
O=NCc1c(-c2ccc(F)cc2)n2c3c(cccc13)C(=O)NCC2
Aliases
BDBM50154726 (preferred) 2-(4-Fluorophenyl)-3-(nitrosomethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one (source_name) BDBM50154726 (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:BDBM50154726 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50154726 Open - 10.1021/jm030513r; 10.1021/jm1013693 PMID: 15481984; 21413808
PubChem CID90786541 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=NCc1c(-c2ccc(F)cc2)n2c3c(cccc13)C(=O)NCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046961/BDB046961.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046961/BDB046961.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046961/BDB046961.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046961/BDB046961.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046961/BDB046961.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50154726 Ki 6 nM Very high DOI: 10.1021/jm1013693
PMID: 21413808 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50154726 Ki 6 nM Very high DOI: 10.1021/jm030513r
PMID: 15481984 		1