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BDBM50248727

E3L049796
Internal ID: BDB049796
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049796/BDB049796.sdf
Basic Properties
Compound ID
E3L049796
Internal ID
BDB049796
Molecular formula
C16H21N5O2
Molecular weight
315.377000
Exact mass
315.169525
XLogP
0.8759
TPSA
104.1100
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 79.00000000 nM
1 activity record(s) imported
InChIKey
QLQTUEDKHBEEJG-UHFFFAOYSA-N
SMILES
CCCNC1CCN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)C1
Aliases
BDBM50248727 (preferred) 2-[3-(propylamino)pyrrolidine-1-carbonyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50248727 (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:BDBM50248727 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50248727 Open - 10.1016/j.ejmech.2017.03.013 PMID: 28340412
PubChem CID137638776 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCNC1CCN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049796/BDB049796.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049796/BDB049796.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049796/BDB049796.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049796/BDB049796.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049796/BDB049796.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50248727 IC50 79 nM High DOI: 10.1016/j.ejmech.2017.03.013
PMID: 28340412 		1