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BDBM50445953

E3L056524
Internal ID: BDB056524
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056524/BDB056524.sdf
Basic Properties
Compound ID
E3L056524
Internal ID
BDB056524
Molecular formula
C20H22N4O
Molecular weight
334.423000
Exact mass
334.179361
XLogP
2.7844
TPSA
64.1500
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 4
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
JVBFYZRTFOVXJL-UHFFFAOYSA-N
SMILES
NC(=O)Cn1ccc2ccc(-c3ccc(CN4CCCC4)cc3)nc21
Aliases
BDBM50445953 (preferred) 2-[6-[4-(Pyrrolidin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide (source_name) BDBM50445953 (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:BDBM50445953 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445953 Open - 10.1016/j.bmc.2013.12.031 PMID: 24398383
PubChem CID76313908 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)Cn1ccc2ccc(-c3ccc(CN4CCCC4)cc3)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056524/BDB056524.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056524/BDB056524.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056524/BDB056524.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056524/BDB056524.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056524/BDB056524.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445953 IC50 >5000 nM Low DOI: 10.1016/j.bmc.2013.12.031
PMID: 24398383 		1