< Back to small molecule database

BDBM50120705

E3L046083
Internal ID: BDB046083
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046083/BDB046083.sdf
Basic Properties
Compound ID
E3L046083
Internal ID
BDB046083
Molecular formula
C19H12F6N2O
Molecular weight
398.306000
Exact mass
398.085382
XLogP
5.1584
TPSA
44.8900
HBA / HBD
1 / 2
Rotatable bonds
1
Heavy atoms / rings
28 / 4
Activity summary
Ki unknown 230.00000000 nM
1 activity record(s) imported
InChIKey
XSMNDEJDQCQJJG-UHFFFAOYSA-N
SMILES
O=C1NCCc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c3cccc1c23
Aliases
BDBM50120705 (preferred) 2-(3,5-Bis-trifluoromethyl-phenyl)-1,3,4,5-tetrahydro-azepino[5,4,3-cd]indol-6-one (source_name) BDBM50120705 (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:BDBM50120705 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50120705 Open - 10.1021/jm020259n PMID: 12408707
PubChem CID11014815 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c3cccc1c23 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046083/BDB046083.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046083/BDB046083.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046083/BDB046083.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046083/BDB046083.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046083/BDB046083.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120705 Ki 230 nM Moderate DOI: 10.1021/jm020259n
PMID: 12408707 		1