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BDBM50453725

E3L056857
Internal ID: BDB056857
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056857/BDB056857.sdf
Basic Properties
Compound ID
E3L056857
Internal ID
BDB056857
Molecular formula
C18H29NO3
Molecular weight
307.434000
Exact mass
307.214744
XLogP
3.9965
TPSA
66.4000
HBA / HBD
2 / 2
Rotatable bonds
10
Heavy atoms / rings
22 / 0
Activity summary
Ki unknown 5.60000000 nM
1 activity record(s) imported
InChIKey
YJCGDGMZFLPAQC-XGGJEREUSA-N
SMILES
CC(C)=CCC/C(C)=C/CC/C(C)=C/CNC(=O)CC(=O)O
Aliases
BDBM50453725 (preferred) 3-[(E,E)-3,7,11-trimethyl-2,6,10-dodecatrienylamino]-3-oxo-propionic acid (source_name) BDBM50453725 (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:BDBM50453725 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50453725 Open - 10.7270/Q2JS9VNS PMID: 32717529
PubChem CID10402973 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/CNC(=O)CC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056857/BDB056857.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056857/BDB056857.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056857/BDB056857.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056857/BDB056857.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056857/BDB056857.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50453725 Ki 5.6 nM Very high DOI: 10.7270/Q2JS9VNS
PMID: 32717529 		1