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BDBM50535019

E3L059737
Internal ID: BDB059737
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB059737/BDB059737.sdf
Basic Properties
Compound ID
E3L059737
Internal ID
BDB059737
Molecular formula
C20H23N5O
Molecular weight
349.438000
Exact mass
349.190260
XLogP
2.7298
TPSA
71.8400
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 75.00000000 nM
1 activity record(s) imported
InChIKey
UDCOWIQKFZTVSX-UHFFFAOYSA-N
SMILES
CC(C)(C)NCc1ccc(-c2nc3cncc4c3n2CCNC4=O)cc1
Aliases
BDBM50535019 (preferred) 2-[4-[(Tert-butylamino)methyl]phenyl]-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one (source_name) BDBM50535019 (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:BDBM50535019 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50535019 Open - 10.1016/j.bmc.2016.08.016 PMID: 27561983
PubChem CID155527263 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)NCc1ccc(-c2nc3cncc4c3n2CCNC4=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059737/BDB059737.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059737/BDB059737.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059737/BDB059737.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059737/BDB059737.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059737/BDB059737.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50535019 IC50 75 nM High DOI: 10.1016/j.bmc.2016.08.016
PMID: 27561983 		1