< Back to small molecule database

BDBM50248722

E3L049791
Internal ID: BDB049791
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049791/BDB049791.sdf
Basic Properties
Compound ID
E3L049791
Internal ID
BDB049791
Molecular formula
C24H34N6O4
Molecular weight
470.574000
Exact mass
470.264154
XLogP
2.2555
TPSA
133.6500
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 868.00000000 nM
1 activity record(s) imported
InChIKey
GZLDWBHFXDGUMY-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCC(N2CCC(NC(=O)c3nc4c(C(N)=O)cccc4[nH]3)CC2)CC1
Aliases
BDBM50248722 (preferred) tert-butyl 4-[4-[(4-carbamoyl-1H-benzimidazole-2-carbonyl)amino]piperidin-1-yl]piperidine-1-carboxylate (source_name) BDBM50248722 (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:BDBM50248722 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50248722 Open - 10.1016/j.ejmech.2017.03.013 PMID: 28340412
PubChem CID137645432 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CCC(N2CCC(NC(=O)c3nc4c(C(N)=O)cccc4[nH]3)CC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049791/BDB049791.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049791/BDB049791.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049791/BDB049791.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049791/BDB049791.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049791/BDB049791.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50248722 IC50 868 nM Moderate DOI: 10.1016/j.ejmech.2017.03.013
PMID: 28340412 		1