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BDBM50535018

E3L059736
Internal ID: BDB059736
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB059736/BDB059736.sdf
Basic Properties
Compound ID
E3L059736
Internal ID
BDB059736
Molecular formula
C18H25N5O
Molecular weight
327.432000
Exact mass
327.205910
XLogP
2.0101
TPSA
63.0500
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 28.00000000 nM
1 activity record(s) imported
InChIKey
QBGORSWTCHSEMS-UHFFFAOYSA-N
SMILES
CC(C)CN1CCC(c2nc3cncc4c3n2CCNC4=O)CC1
Aliases
BDBM50535018 (preferred) 2-[1-(2-Methylpropyl)piperidin-4-yl]-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one (source_name) BDBM50535018 (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:BDBM50535018 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50535018 Open - 10.1016/j.bmc.2016.08.016 PMID: 27561983
PubChem CID132601761 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CN1CCC(c2nc3cncc4c3n2CCNC4=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059736/BDB059736.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059736/BDB059736.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059736/BDB059736.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059736/BDB059736.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059736/BDB059736.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50535018 IC50 28 nM High DOI: 10.1016/j.bmc.2016.08.016
PMID: 27561983 		1