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BDBM139655

E3L006075
Internal ID: BDB006075
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB006075/BDB006075.sdf
Basic Properties
Compound ID
E3L006075
Internal ID
BDB006075
Molecular formula
C17H20N6O2
Molecular weight
340.387000
Exact mass
340.164774
XLogP
0.9328
TPSA
93.6900
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 49.00000000 nM
1 activity record(s) imported
InChIKey
KDHUKUZHONKALN-UHFFFAOYSA-N
SMILES
CC(=O)N1CCCN(CC2=Nc3cccc4c(=O)[nH]nc(c34)N2)CC1
Aliases
BDBM139655 (preferred) 11-[(4-Acetyl-1,4-diazepan-1-yl)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one (source_name) BDBM139655 (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:BDBM139655 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM139655 Open - 10.7270/Q21J98GF
PubChem CID135921355 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCCN(CC2=Nc3cccc4c(=O)[nH]nc(c34)N2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006075/BDB006075.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006075/BDB006075.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006075/BDB006075.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006075/BDB006075.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006075/BDB006075.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM139655 IC50 49 nM High DOI: 10.7270/Q21J98GF 1