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BDBM50255572

E3L050036
Internal ID: BDB050036
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050036/BDB050036.sdf
Basic Properties
Compound ID
E3L050036
Internal ID
BDB050036
Molecular formula
C25H29N9O7
Molecular weight
567.563000
Exact mass
567.218994
XLogP
-1.3360
TPSA
210.2900
HBA / HBD
12 / 5
Rotatable bonds
6
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 45.00000000 nM
1 activity record(s) imported
InChIKey
XOPDCDNHUYDKRE-UFRIGAJXSA-N
SMILES
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O
Aliases
BDBM50255572 (preferred) ((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl 4-(2-oxo-2-(1-oxoisoindolin-4-ylamino)ethyl)piperazine-1-carboxylate (source_name) BDBM50255572 (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:BDBM50255572 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50255572 Open - 10.1021/jm800902t PMID: 19125579
PubChem CID44571087 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=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/BDB050036/BDB050036.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050036/BDB050036.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050036/BDB050036.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050036/BDB050036.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050036/BDB050036.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50255572 IC50 45 nM High DOI: 10.1021/jm800902t
PMID: 19125579 		1