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BDBM50255796

E3L050043
Internal ID: BDB050043
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050043/BDB050043.sdf
Basic Properties
Compound ID
E3L050043
Internal ID
BDB050043
Molecular formula
C17H21N3O
Molecular weight
283.375000
Exact mass
283.168462
XLogP
2.3706
TPSA
37.2700
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 4
Activity summary
IC50 unknown 109.00000000 nM
1 activity record(s) imported
InChIKey
SNFSUXQPFNJBTC-UHFFFAOYSA-N
SMILES
O=C1NCCn2c(CN3CCCCC3)cc3cccc1c32
Aliases
BDBM50255796 (preferred) 2-(Piperidin-1-ylmethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one (source_name) BDBM50255796 (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:BDBM50255796 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50255796 Open - 10.1021/jm800902t PMID: 19125579
PubChem CID44571256 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCn2c(CN3CCCCC3)cc3cccc1c32 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050043/BDB050043.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050043/BDB050043.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050043/BDB050043.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050043/BDB050043.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050043/BDB050043.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50255796 IC50 109 nM Moderate DOI: 10.1021/jm800902t
PMID: 19125579 		1