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2-(azepan-4-yl)-1H-1,3-benzodiazole-4-carboxamide

E3L000935
Internal ID: BDB000935
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB000935/BDB000935.sdf
Basic Properties
Compound ID
E3L000935
Internal ID
BDB000935
Molecular formula
C14H18N4O
Molecular weight
258.325000
Exact mass
258.148061
XLogP
1.5189
TPSA
83.8000
HBA / HBD
3 / 3
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
Ki unknown 5.00000000 nM
2 activity record(s) imported
InChIKey
GHOYFPNFUYWZAZ-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2nc(C3CCCNCC3)[nH]c12
Aliases
BDBM27101 (preferred) 2-(azepan-4-yl)-1H-1,3-benzodiazole-4-carboxamide (source_name) BDBM27101 (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:BDBM27101 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27101 Open - 10.1016/j.bmc.2008.05.044; 10.1021/jm801171j PMID: 18541433; 19143569
PubChem CID25190722 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2nc(C3CCCNCC3)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000935/BDB000935.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000935/BDB000935.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000935/BDB000935.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000935/BDB000935.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000935/BDB000935.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27101 Ki 5 nM Very high DOI: 10.1016/j.bmc.2008.05.044
PMID: 18541433 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27101 Ki 5 nM Very high DOI: 10.1021/jm801171j
PMID: 19143569 		1