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BDBM50248730

E3L049799
Internal ID: BDB049799
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049799/BDB049799.sdf
Basic Properties
Compound ID
E3L049799
Internal ID
BDB049799
Molecular formula
C18H24N6O2
Molecular weight
356.430000
Exact mass
356.196074
XLogP
0.2179
TPSA
116.1400
HBA / HBD
5 / 4
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 60.00000000 nM
1 activity record(s) imported
InChIKey
OZBWCCYLAWANAW-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(C(=O)N3CCC(NC4CCNCC4)C3)nc12
Aliases
BDBM50248730 (preferred) 2-[3-(piperidin-4-ylamino)pyrrolidine-1-carbonyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50248730 (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:BDBM50248730 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50248730 Open - 10.1016/j.ejmech.2017.03.013 PMID: 28340412
PubChem CID137634746 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2[nH]c(C(=O)N3CCC(NC4CCNCC4)C3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049799/BDB049799.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049799/BDB049799.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049799/BDB049799.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049799/BDB049799.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049799/BDB049799.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50248730 IC50 60 nM High DOI: 10.1016/j.ejmech.2017.03.013
PMID: 28340412 		1