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BDBM50453722

E3L056854
Internal ID: BDB056854
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056854/BDB056854.sdf
Basic Properties
Compound ID
E3L056854
Internal ID
BDB056854
Molecular formula
C19H29NO5
Molecular weight
351.443000
Exact mass
351.204573
XLogP
3.4497
TPSA
103.7000
HBA / HBD
3 / 3
Rotatable bonds
11
Heavy atoms / rings
25 / 0
Activity summary
IC50 unknown 19.00000000 nM
1 activity record(s) imported
InChIKey
GGAMAQNICRPPQT-RSXQAZDNSA-N
SMILES
CC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)N[C@@H](CC(=O)O)C(=O)O
Aliases
BDBM50453722 (preferred) (2S)-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoyl]amino]butanedioic acid (source_name) BDBM50453722 (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:BDBM50453722 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50453722 Open - 10.7270/Q2JS9VNS PMID: 32717529
PubChem CID10450596 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](CC(=O)O)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056854/BDB056854.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056854/BDB056854.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056854/BDB056854.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056854/BDB056854.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056854/BDB056854.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50453722 IC50 19 nM High DOI: 10.7270/Q2JS9VNS
PMID: 32717529 		1