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Adenosine diphosphate (hydroxymethyl)pyrrolidinediol

E3L053578
Internal ID: BDB053578
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB053578/BDB053578.sdf
Basic Properties
Compound ID
E3L053578
Internal ID
BDB053578
Molecular formula
C15H24N6O12P2
Molecular weight
542.335000
Exact mass
542.092743
XLogP
-3.0281
TPSA
274.0900
HBA / HBD
15 / 8
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
IC50 > 1000000.00000000 nM
1 activity record(s) imported
InChIKey
NDQDTBCXPOIQGT-UHNJQBFTSA-N
SMILES
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]2NC[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
Aliases
BDBM50350107 (preferred) Adenosine diphosphate (hydroxymethyl)pyrrolidinediol (source_name) BDBM50350107 (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:BDBM50350107 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50350107 Open - 10.1021/jm200325s PMID: 21692479
PubChem CID6918639 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]2NC[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053578/BDB053578.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053578/BDB053578.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053578/BDB053578.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053578/BDB053578.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053578/BDB053578.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50350107 IC50 >1000000 nM Low DOI: 10.1021/jm200325s
PMID: 21692479 		1