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BDBM27133

E3L000967
Internal ID: BDB000967
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB000967/BDB000967.sdf
Basic Properties
Compound ID
E3L000967
Internal ID
BDB000967
Molecular formula
C17H24N4O
Molecular weight
300.406000
Exact mass
300.195011
XLogP
2.2616
TPSA
64.1500
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
Ki unknown 34.00000000 nM
1 activity record(s) imported
InChIKey
PYCOJOVNVSUACM-UHFFFAOYSA-N
SMILES
CCCN1CCC(c2nc3c(C(N)=O)cccc3n2C)CC1
Aliases
BDBM27133 (preferred) 1-methyl-2-(1-propylpiperidin-4-yl)-1H-1,3-benzodiazole-4-carboxamide (source_name) BDBM27133 (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:BDBM27133 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27133 Open - 10.1016/j.bmc.2008.05.044 PMID: 18541433
PubChem CID25190744 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN1CCC(c2nc3c(C(N)=O)cccc3n2C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000967/BDB000967.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000967/BDB000967.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000967/BDB000967.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000967/BDB000967.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000967/BDB000967.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27133 Ki 34 nM High DOI: 10.1016/j.bmc.2008.05.044
PMID: 18541433 		1