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BDBM139649

E3L006070
Internal ID: BDB006070
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB006070/BDB006070.sdf
Basic Properties
Compound ID
E3L006070
Internal ID
BDB006070
Molecular formula
C23H21F3N6O2
Molecular weight
470.455000
Exact mass
470.167809
XLogP
3.2455
TPSA
93.6900
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 43.00000000 nM
1 activity record(s) imported
InChIKey
HMEPCVZSVIWCBD-UHFFFAOYSA-N
SMILES
O=C(c1ccccc1C(F)(F)F)N1CCCN(CC2=Nc3cccc4c(=O)[nH]nc(c34)N2)CC1
Aliases
BDBM139649 (preferred) 8-[4-(2-Trifluoromethyl-benzoyl)-[1,4]diazepan-1-ylmethyl]-2,9-dihydro-1,2,7,9-tetraaza-phenalen-3-one (source_name) BDBM139649 (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:BDBM139649 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM139649 Open - 10.7270/Q21J98GF
PubChem CID135921331 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccccc1C(F)(F)F)N1CCCN(CC2=Nc3cccc4c(=O)[nH]nc(c34)N2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006070/BDB006070.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006070/BDB006070.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006070/BDB006070.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006070/BDB006070.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006070/BDB006070.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM139649 IC50 43 nM High DOI: 10.7270/Q21J98GF 1