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BDBM50453723

E3L056855
Internal ID: BDB056855
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056855/BDB056855.sdf
Basic Properties
Compound ID
E3L056855
Internal ID
BDB056855
Molecular formula
C20H31NO5
Molecular weight
365.470000
Exact mass
365.220223
XLogP
3.8398
TPSA
103.7000
HBA / HBD
3 / 3
Rotatable bonds
12
Heavy atoms / rings
26 / 0
Activity summary
IC50 unknown 1500.00000000 nM
1 activity record(s) imported
InChIKey
BLLKEMRRIDEHKU-QNKSZLNVSA-N
SMILES
CC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)N[C@@H](CCC(=O)O)C(=O)O
Aliases
BDBM50453723 (preferred) (2S)-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoyl]amino]pentanedioic acid (source_name) BDBM50453723 (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:BDBM50453723 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50453723 Open - 10.7270/Q2JS9VNS PMID: 32717529
PubChem CID10474028 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)N[C@@H](CCC(=O)O)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056855/BDB056855.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056855/BDB056855.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056855/BDB056855.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056855/BDB056855.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056855/BDB056855.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50453723 IC50 1500 nM Low DOI: 10.7270/Q2JS9VNS
PMID: 32717529 		1