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BDBM50248720

E3L049789
Internal ID: BDB049789
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049789/BDB049789.sdf
Basic Properties
Compound ID
E3L049789
Internal ID
BDB049789
Molecular formula
C19H27N5O2
Molecular weight
357.458000
Exact mass
357.216475
XLogP
1.9021
TPSA
104.1100
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 111.00000000 nM
1 activity record(s) imported
InChIKey
YBEILFFKFMVXAJ-UHFFFAOYSA-N
SMILES
CC(C)CCN1CCC(NC(=O)c2nc3c(C(N)=O)cccc3[nH]2)CC1
Aliases
BDBM50248720 (preferred) 2-N-[1-(3-methylbutyl)piperidin-4-yl]-1H-benzimidazole-2,4-dicarboxamide (source_name) BDBM50248720 (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:BDBM50248720 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50248720 Open - 10.1016/j.ejmech.2017.03.013 PMID: 28340412
PubChem CID137635956 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CCN1CCC(NC(=O)c2nc3c(C(N)=O)cccc3[nH]2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049789/BDB049789.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049789/BDB049789.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049789/BDB049789.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049789/BDB049789.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049789/BDB049789.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50248720 IC50 111 nM Moderate DOI: 10.1016/j.ejmech.2017.03.013
PMID: 28340412 		1