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BDBM50296549

E3L051308
Internal ID: BDB051308
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051308/BDB051308.sdf
Basic Properties
Compound ID
E3L051308
Internal ID
BDB051308
Molecular formula
C19H24N4O2
Molecular weight
340.427000
Exact mass
340.189926
XLogP
1.0642
TPSA
77.2300
HBA / HBD
3 / 3
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 53.00000000 nM
1 activity record(s) imported
InChIKey
KZYOFYQEJLXXSP-UHFFFAOYSA-N
SMILES
CN1CCC(C(=O)NCCc2c[nH]c3ccc4c(c23)CCNC4=O)C1
Aliases
BDBM50296549 (preferred) 1-methyl-N-(2-(6-oxo-6,7,8,9-tetrahydro-3H-pyrrolo[3,2-f]isoquinolin-1-yl)ethyl)pyrrolidine-3-carboxamide (source_name) BDBM50296549 (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:BDBM50296549 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50296549 Open - 10.1016/j.bmcl.2009.06.031 PMID: 19553107
PubChem CID45268372 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(C(=O)NCCc2c[nH]c3ccc4c(c23)CCNC4=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051308/BDB051308.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051308/BDB051308.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051308/BDB051308.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051308/BDB051308.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051308/BDB051308.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50296549 IC50 53 nM High DOI: 10.1016/j.bmcl.2009.06.031
PMID: 19553107 		1