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BDBM27113

E3L000947
Internal ID: BDB000947
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB000947/BDB000947.sdf
Basic Properties
Compound ID
E3L000947
Internal ID
BDB000947
Molecular formula
C20H22N4O
Molecular weight
334.423000
Exact mass
334.179361
XLogP
2.6938
TPSA
75.0100
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 4
Activity summary
Ki unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
SXNHZOTZEGGBEB-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2nc(C3CCN(CCc4ccccc4)C3)[nH]c12
Aliases
BDBM27113 (preferred) 2-[1-(2-phenylethyl)pyrrolidin-3-yl]-1H-1,3-benzodiazole-4-carboxamide (source_name) BDBM27113 (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:BDBM27113 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27113 Open - 10.1016/j.bmc.2008.05.044 PMID: 18541433
PubChem CID25190732 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2nc(C3CCN(CCc4ccccc4)C3)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000947/BDB000947.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000947/BDB000947.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000947/BDB000947.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000947/BDB000947.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000947/BDB000947.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27113 Ki 9 nM Very high DOI: 10.1016/j.bmc.2008.05.044
PMID: 18541433 		1