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BDBM50453724

E3L056856
Internal ID: BDB056856
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056856/BDB056856.sdf
Basic Properties
Compound ID
E3L056856
Internal ID
BDB056856
Molecular formula
C16H32NO6P
Molecular weight
365.407000
Exact mass
365.196724
XLogP
2.9020
TPSA
123.9300
HBA / HBD
3 / 4
Rotatable bonds
15
Heavy atoms / rings
24 / 0
Activity summary
IC50 unknown 140.00000000 nM
1 activity record(s) imported
InChIKey
NZICDVFUVHGBSF-UHFFFAOYSA-N
SMILES
CCCCCCCCCCCCNC(=O)C(CP(=O)(O)O)C(=O)O
Aliases
BDBM50453724 (preferred) 3-(Dodecylamino)-3-oxo-2-(phosphonomethyl)propanoic acid (source_name) BDBM50453724 (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:BDBM50453724 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50453724 Open - 10.7270/Q2JS9VNS PMID: 32717529
PubChem CID11726346 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCCCCCNC(=O)C(CP(=O)(O)O)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056856/BDB056856.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056856/BDB056856.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056856/BDB056856.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056856/BDB056856.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056856/BDB056856.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50453724 IC50 140 nM Moderate DOI: 10.7270/Q2JS9VNS
PMID: 32717529 		1