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BDBM50453721

E3L056853
Internal ID: BDB056853
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056853/BDB056853.sdf
Basic Properties
Compound ID
E3L056853
Internal ID
BDB056853
Molecular formula
C20H36NO6P
Molecular weight
417.483000
Exact mass
417.228025
XLogP
3.8703
TPSA
123.9300
HBA / HBD
3 / 4
Rotatable bonds
13
Heavy atoms / rings
28 / 0
Activity summary
IC50 unknown 240.00000000 nM
1 activity record(s) imported
InChIKey
XTWQCOYJSBBHQW-MHWRWJLKSA-N
SMILES
CC(C)=CCC/C(C)=C/CCC(C)(C)CCNC(=O)C(CP(=O)(O)O)C(=O)O
Aliases
BDBM50453721 (preferred) 3-oxo-2-(phosphonomethyl)-3-[[(6E)-3,3,7,11-tetramethyldodeca-6,10-dienyl]amino]propanoic acid (source_name) BDBM50453721 (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:BDBM50453721 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50453721 Open - 10.7270/Q2JS9VNS PMID: 32717529
PubChem CID10387250 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)=CCC/C(C)=C/CCC(C)(C)CCNC(=O)C(CP(=O)(O)O)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056853/BDB056853.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056853/BDB056853.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056853/BDB056853.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056853/BDB056853.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056853/BDB056853.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50453721 IC50 240 nM Moderate DOI: 10.7270/Q2JS9VNS
PMID: 32717529 		1