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BDBM50255573

E3L050037
Internal ID: BDB050037
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050037/BDB050037.sdf
Basic Properties
Compound ID
E3L050037
Internal ID
BDB050037
Molecular formula
C23H26N8O7
Molecular weight
526.510000
Exact mass
526.192445
XLogP
-1.2197
TPSA
215.8400
HBA / HBD
11 / 6
Rotatable bonds
9
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
JQKHGVSRKKBGRR-CKIDLJBISA-N
SMILES
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCNC(=O)CCC(=O)Nc2cccc3c2CNC3=O)[C@@H](O)[C@H]1O
Aliases
BDBM50255573 (preferred) N1-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)methyl)-N4-(1-oxoisoindolin-4-yl)succinamide (source_name) BDBM50255573 (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:BDBM50255573 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50255573 Open - 10.1021/jm800902t PMID: 19125579
PubChem CID44571088 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCNC(=O)CCC(=O)Nc2cccc3c2CNC3=O)[C@@H](O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050037/BDB050037.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050037/BDB050037.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050037/BDB050037.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050037/BDB050037.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050037/BDB050037.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50255573 IC50 100 nM High DOI: 10.1021/jm800902t
PMID: 19125579 		1