< Back to small molecule database

BDBM50536942

E3L059792
Internal ID: BDB059792
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB059792/BDB059792.sdf
Basic Properties
Compound ID
E3L059792
Internal ID
BDB059792
Molecular formula
C24H24N6O2
Molecular weight
428.496000
Exact mass
428.196074
XLogP
3.0607
TPSA
117.0000
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
XRONFEOKSMLPJF-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(CN3CCC(C(=O)Nc4cc5ccccc5cn4)CC3)nc12
Aliases
BDBM50536942 (preferred) 2-[[4-(isoquinolin-3-ylcarbamoyl)piperidin-1-yl]methyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50536942 (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:BDBM50536942 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50536942 Open - 10.1016/j.ejmech.2019.01.024 PMID: 30684797
PubChem CID155551741 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2[nH]c(CN3CCC(C(=O)Nc4cc5ccccc5cn4)CC3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059792/BDB059792.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059792/BDB059792.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059792/BDB059792.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059792/BDB059792.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059792/BDB059792.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50536942 IC50 10 nM Very high DOI: 10.1016/j.ejmech.2019.01.024
PMID: 30684797 		1