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BDBM139662

E3L006082
Internal ID: BDB006082
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB006082/BDB006082.sdf
Basic Properties
Compound ID
E3L006082
Internal ID
BDB006082
Molecular formula
C16H20N6O
Molecular weight
312.377000
Exact mass
312.169859
XLogP
1.0161
TPSA
76.6200
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 42.00000000 nM
1 activity record(s) imported
InChIKey
DLNYDTVESZUAMA-UHFFFAOYSA-N
SMILES
CN1CCCN(CC2=Nc3cccc4c(=O)[nH]nc(c34)N2)CC1
Aliases
BDBM139662 (preferred) 11-[(4-Methyl-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) BDBM139662 (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:BDBM139662 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM139662 Open - 10.7270/Q21J98GF
PubChem CID135921372 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCCN(CC2=Nc3cccc4c(=O)[nH]nc(c34)N2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006082/BDB006082.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006082/BDB006082.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006082/BDB006082.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006082/BDB006082.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006082/BDB006082.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM139662 IC50 42 nM High DOI: 10.7270/Q21J98GF 1