< Back to small molecule database

BDBM27102

E3L000936
Internal ID: BDB000936
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB000936/BDB000936.sdf
Basic Properties
Compound ID
E3L000936
Internal ID
BDB000936
Molecular formula
C14H18N4O
Molecular weight
258.325000
Exact mass
258.148061
XLogP
1.8170
TPSA
75.0100
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
19 / 3
Activity summary
Ki unknown 110.00000000 nM
1 activity record(s) imported
InChIKey
FTLYCIAYZMIELN-UHFFFAOYSA-N
SMILES
CC(C)N1CCC1c1nc2cccc(C(N)=O)c2[nH]1
Aliases
BDBM27102 (preferred) 2-[1-(propan-2-yl)azetidin-2-yl]-1H-1,3-benzodiazole-4-carboxamide (source_name) BDBM27102 (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:BDBM27102 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27102 Open - 10.1016/j.bmc.2008.05.044 PMID: 18541433
PubChem CID25190723 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N1CCC1c1nc2cccc(C(N)=O)c2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000936/BDB000936.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000936/BDB000936.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000936/BDB000936.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000936/BDB000936.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000936/BDB000936.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27102 Ki 110 nM Moderate DOI: 10.1016/j.bmc.2008.05.044
PMID: 18541433 		1