< Back to small molecule database

BDBM27143

E3L000977
Internal ID: BDB000977
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB000977/BDB000977.sdf
Basic Properties
Compound ID
E3L000977
Internal ID
BDB000977
Molecular formula
C17H24N4O
Molecular weight
300.406000
Exact mass
300.195011
XLogP
2.7729
TPSA
75.0100
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
Ki unknown 19.00000000 nM
1 activity record(s) imported
InChIKey
TUJCKTUZCVMCML-UHFFFAOYSA-N
SMILES
CCCN1CCCCC1(C)c1nc2cccc(C(N)=O)c2[nH]1
Aliases
BDBM27143 (preferred) 2-(2-methyl-1-propylpiperidin-2-yl)-1H-1,3-benzodiazole-4-carboxamide (source_name) BDBM27143 (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:BDBM27143 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27143 Open - 10.1021/jm801171j PMID: 19143569
PubChem CID11960920 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN1CCCCC1(C)c1nc2cccc(C(N)=O)c2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000977/BDB000977.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000977/BDB000977.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000977/BDB000977.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000977/BDB000977.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000977/BDB000977.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27143 Ki 19 nM High DOI: 10.1021/jm801171j
PMID: 19143569 		1