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BDBM50592654

E3L062005
Internal ID: BDB062005
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062005/BDB062005.sdf
Basic Properties
Compound ID
E3L062005
Internal ID
BDB062005
Molecular formula
C46H51FN8O8
Molecular weight
862.960000
Exact mass
862.381389
XLogP
4.0778
TPSA
211.0500
HBA / HBD
10 / 4
Rotatable bonds
18
Heavy atoms / rings
63 / 7
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
XWKNVYAPUMCWRU-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3cccc(NC(=O)CNCCCCCCCCCCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)c3C2=O)C(=O)N1
Aliases
BDBM50592654 (preferred) BDBM50592654 (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:BDBM50592654 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50592654 Open - 10.7270/Q2K93CJV PMID: 35780655
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3cccc(NC(=O)CNCCCCCCCCCCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)c3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062005/BDB062005.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062005/BDB062005.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062005/BDB062005.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062005/BDB062005.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062005/BDB062005.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50592654 IC50 3 nM Very high DOI: 10.7270/Q2K93CJV
PMID: 35780655 		1