< Back to small molecule database

BDBM50120726

E3L046102
Internal ID: BDB046102
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046102/BDB046102.sdf
Basic Properties
Compound ID
E3L046102
Internal ID
BDB046102
Molecular formula
C18H13F3N2O
Molecular weight
330.309000
Exact mass
330.097998
XLogP
4.1396
TPSA
44.8900
HBA / HBD
1 / 2
Rotatable bonds
1
Heavy atoms / rings
24 / 4
Activity summary
Ki unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
GRYSSYXARCOJGD-UHFFFAOYSA-N
SMILES
O=C1NCCc2c(-c3cccc(C(F)(F)F)c3)[nH]c3cccc1c23
Aliases
BDBM50120726 (preferred) 2-(3-Trifluoromethyl-phenyl)-1,3,4,5-tetrahydro-azepino[5,4,3-cd]indol-6-one (source_name) BDBM50120726 (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:BDBM50120726 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50120726 Open - 10.1021/jm020259n PMID: 12408707
PubChem CID10991133 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCc2c(-c3cccc(C(F)(F)F)c3)[nH]c3cccc1c23 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046102/BDB046102.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046102/BDB046102.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046102/BDB046102.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046102/BDB046102.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046102/BDB046102.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120726 Ki 6 nM Very high DOI: 10.1021/jm020259n
PMID: 12408707 		1