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Naphthacemycin B8

E3L059112
Internal ID: BDB059112
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB059112/BDB059112.sdf
Basic Properties
Compound ID
E3L059112
Internal ID
BDB059112
Molecular formula
C28H22BrClO7
Molecular weight
585.834000
Exact mass
584.023743
XLogP
6.6380
TPSA
127.4500
HBA / HBD
7 / 5
Rotatable bonds
2
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 4590.00000000 nM
1 activity record(s) imported
InChIKey
IJROYSZHAIBSKL-UHFFFAOYSA-N
SMILES
COc1cc(O)c(Cl)c(C)c1-c1cc(O)c(Br)c2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1C3(C)C
Aliases
BDBM50522758 (preferred) Naphthacemycin B8 (source_name) BDBM50522758 (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:BDBM50522758 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50522758 Open - 10.1016/j.bmcl.2019.05.055 PMID: 31153806
PubChem CID155536515 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(O)c(Cl)c(C)c1-c1cc(O)c(Br)c2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1C3(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059112/BDB059112.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059112/BDB059112.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059112/BDB059112.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059112/BDB059112.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059112/BDB059112.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50522758 IC50 4590 nM Low DOI: 10.1016/j.bmcl.2019.05.055
PMID: 31153806 		1