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Alanine anhydride, trans-(A+-)-

E3L059790
Internal ID: BDB059790
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB059790/BDB059790.sdf
Basic Properties
Compound ID
E3L059790
Internal ID
BDB059790
Molecular formula
C6H10N2O2
Molecular weight
142.158000
Exact mass
142.074228
XLogP
-0.9906
TPSA
58.2000
HBA / HBD
2 / 2
Rotatable bonds
0
Heavy atoms / rings
10 / 1
Activity summary
IC50 unknown 4200000.00000000 nM
1 activity record(s) imported
InChIKey
WWISPHBAYBECQZ-ZXZARUISSA-N
SMILES
C[C@@H]1NC(=O)[C@@H](C)NC1=O
Aliases
BDBM50536940 (preferred) Alanine anhydride, trans-(A+-)- (source_name) BDBM50536940 (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:BDBM50536940 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50536940 Open - 10.1016/j.ejmech.2019.01.024 PMID: 30684797
PubChem CID676438 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1NC(=O)[C@@H](C)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059790/BDB059790.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059790/BDB059790.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059790/BDB059790.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059790/BDB059790.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059790/BDB059790.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50536940 IC50 4200000 nM Low DOI: 10.1016/j.ejmech.2019.01.024
PMID: 30684797 		1