< Back to small molecule database

BDBM50122773

E3L046140
Internal ID: BDB046140
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046140/BDB046140.sdf
Basic Properties
Compound ID
E3L046140
Internal ID
BDB046140
Molecular formula
C17H12F3N3O
Molecular weight
331.297000
Exact mass
331.093247
XLogP
3.4655
TPSA
46.9200
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
24 / 4
Activity summary
Ki unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
HXRYZKSGSYSTNV-UHFFFAOYSA-N
SMILES
O=C1NCCn2c(-c3cccc(C(F)(F)F)c3)nc3cccc1c32
Aliases
BDBM50122773 (preferred) 1-(3-Trifluoromethyl-phenyl)-8,9-dihydro-7H-2,7,9a-triaza-benzo[cd]azulen-6-one (source_name) BDBM50122773 (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:BDBM50122773 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50122773 Open - 10.1021/jm0255769 PMID: 12519059
PubChem CID11012966 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCn2c(-c3cccc(C(F)(F)F)c3)nc3cccc1c32 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046140/BDB046140.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046140/BDB046140.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046140/BDB046140.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046140/BDB046140.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046140/BDB046140.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50122773 Ki 11 nM High DOI: 10.1021/jm0255769
PMID: 12519059 		1