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BDBM50322365

E3L052556
Internal ID: BDB052556
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB052556/BDB052556.sdf
Basic Properties
Compound ID
E3L052556
Internal ID
BDB052556
Molecular formula
C17H22N2O2
Molecular weight
286.375000
Exact mass
286.168128
XLogP
1.8357
TPSA
56.3300
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 29.00000000 nM
1 activity record(s) imported
InChIKey
JIODGUURCXVIDC-CQSZACIVSA-N
SMILES
Cc1cccc2c(=O)[nH]c(CCN3CCC[C@@H]3CO)cc12
Aliases
BDBM50322365 (preferred) (R)-3-(2-(2-(hydroxymethyl)pyrrolidin-1-yl)ethyl)-5-methylisoquinolin-1(2H)-one (source_name) BDBM50322365 (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:BDBM50322365 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50322365 Open - 10.1021/jm100012m PMID: 20364863
PubChem CID10424118 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc2c(=O)[nH]c(CCN3CCC[C@@H]3CO)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052556/BDB052556.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052556/BDB052556.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052556/BDB052556.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052556/BDB052556.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052556/BDB052556.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50322365 IC50 29 nM High DOI: 10.1021/jm100012m
PMID: 20364863 		1