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BDBM50137381

E3L046499
Internal ID: BDB046499
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046499/BDB046499.sdf
Basic Properties
Compound ID
E3L046499
Internal ID
BDB046499
Molecular formula
C24H27N9O6
Molecular weight
537.537000
Exact mass
537.208430
XLogP
-1.9460
TPSA
201.0600
HBA / HBD
11 / 5
Rotatable bonds
5
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 45.00000000 nM
2 activity record(s) imported
InChIKey
DDFLFKTXUWPNMV-VZZOBAOTSA-N
SMILES
Nc1ncnc2c1ncn2C1OC(C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O
Aliases
BDBM50137381 (preferred) 2-[4-[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperazin-1-yl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)acetamide (source_name) BDBM50137381 (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:BDBM50137381 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50137381 Open - 10.1021/jm100012m; 10.1021/ml400292s PMID: 20364863; 24900770
PubChem CID44381234 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ncn2C1OC(C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046499/BDB046499.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046499/BDB046499.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046499/BDB046499.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046499/BDB046499.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046499/BDB046499.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50137381 IC50 45 nM High DOI: 10.1021/jm100012m
PMID: 20364863 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50137381 IC50 45 nM High DOI: 10.1021/ml400292s
PMID: 24900770 		1