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BDBM50248796

E3L049835
Internal ID: BDB049835
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049835/BDB049835.sdf
Basic Properties
Compound ID
E3L049835
Internal ID
BDB049835
Molecular formula
C18H22FN5O4
Molecular weight
391.403000
Exact mass
391.165582
XLogP
1.5401
TPSA
130.4100
HBA / HBD
5 / 3
Rotatable bonds
3
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
RHUVGODSRRNUTA-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)NC1CCN(C(=O)c2nc3c(C(N)=O)cc(F)cc3[nH]2)C1
Aliases
BDBM50248796 (preferred) tert-butyl N-[1-(4-carbamoyl-6-fluoro-1H-benzimidazole-2-carbonyl)pyrrolidin-3-yl]carbamate (source_name) BDBM50248796 (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:BDBM50248796 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50248796 Open - 10.1016/j.ejmech.2017.03.013 PMID: 28340412
PubChem CID137651383 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)NC1CCN(C(=O)c2nc3c(C(N)=O)cc(F)cc3[nH]2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049835/BDB049835.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049835/BDB049835.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049835/BDB049835.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049835/BDB049835.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049835/BDB049835.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50248796 IC50 >100 nM Uncertain DOI: 10.1016/j.ejmech.2017.03.013
PMID: 28340412 		1