< Back to small molecule database

BDBM50248744

E3L049809
Internal ID: BDB049809
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049809/BDB049809.sdf
Basic Properties
Compound ID
E3L049809
Internal ID
BDB049809
Molecular formula
C20H27N5O4
Molecular weight
401.467000
Exact mass
401.206304
XLogP
2.1333
TPSA
121.6200
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 3
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
HZINPENBYYCNPV-GFCCVEGCSA-N
SMILES
CC[C@@H]1CN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)CCN1C(=O)OC(C)(C)C
Aliases
BDBM50248744 (preferred) tert-butyl (2R)-4-(4-carbamoyl-1H-benzimidazole-2-carbonyl)-2-ethylpiperazine-1-carboxylate (source_name) BDBM50248744 (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:BDBM50248744 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50248744 Open - 10.1016/j.ejmech.2017.03.013 PMID: 28340412
PubChem CID137648137 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H]1CN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)CCN1C(=O)OC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049809/BDB049809.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049809/BDB049809.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049809/BDB049809.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049809/BDB049809.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049809/BDB049809.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50248744 IC50 >100 nM Uncertain DOI: 10.1016/j.ejmech.2017.03.013
PMID: 28340412 		1