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BDBM50296558

E3L051317
Internal ID: BDB051317
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051317/BDB051317.sdf
Basic Properties
Compound ID
E3L051317
Internal ID
BDB051317
Molecular formula
C19H18N4O2
Molecular weight
334.379000
Exact mass
334.142976
XLogP
1.8213
TPSA
86.8800
HBA / HBD
3 / 3
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 44.00000000 nM
1 activity record(s) imported
InChIKey
DFFPYDJJMPQRKQ-UHFFFAOYSA-N
SMILES
O=C(NCCc1c[nH]c2ccc3c(c12)CCNC3=O)c1ccccn1
Aliases
BDBM50296558 (preferred) N-(2-(6-oxo-6,7,8,9-tetrahydro-3H-pyrrolo[3,2-f]isoquinolin-1-yl)ethyl)picolinamide (source_name) BDBM50296558 (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:BDBM50296558 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50296558 Open - 10.1016/j.bmcl.2009.06.031 PMID: 19553107
PubChem CID24851883 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCc1c[nH]c2ccc3c(c12)CCNC3=O)c1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051317/BDB051317.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051317/BDB051317.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051317/BDB051317.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051317/BDB051317.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051317/BDB051317.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50296558 IC50 44 nM High DOI: 10.1016/j.bmcl.2009.06.031
PMID: 19553107 		1