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BDBM27110

E3L000944
Internal ID: BDB000944
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB000944/BDB000944.sdf
Basic Properties
Compound ID
E3L000944
Internal ID
BDB000944
Molecular formula
C15H20N4O
Molecular weight
272.352000
Exact mass
272.163711
XLogP
1.8611
TPSA
75.0100
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
20 / 3
Activity summary
Ki unknown 8.00000000 nM
1 activity record(s) imported
InChIKey
WPNAYAVPVACCCR-UHFFFAOYSA-N
SMILES
CCCN1CCC(c2nc3cccc(C(N)=O)c3[nH]2)C1
Aliases
BDBM27110 (preferred) 2-(1-propylpyrrolidin-3-yl)-1H-1,3-benzodiazole-4-carboxamide (source_name) BDBM27110 (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:BDBM27110 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27110 Open - 10.1016/j.bmc.2008.05.044 PMID: 18541433
PubChem CID18428039 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN1CCC(c2nc3cccc(C(N)=O)c3[nH]2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000944/BDB000944.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000944/BDB000944.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000944/BDB000944.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000944/BDB000944.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000944/BDB000944.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27110 Ki 8 nM Very high DOI: 10.1016/j.bmc.2008.05.044
PMID: 18541433 		1