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Naphthacemycin B12

E3L059108
Internal ID: BDB059108
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB059108/BDB059108.sdf
Basic Properties
Compound ID
E3L059108
Internal ID
BDB059108
Molecular formula
C28H20Cl4O7
Molecular weight
610.273000
Exact mass
607.996314
XLogP
7.8357
TPSA
127.4500
HBA / HBD
7 / 5
Rotatable bonds
2
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 5880.00000000 nM
1 activity record(s) imported
InChIKey
QNNHIHSQZLVNFB-UHFFFAOYSA-N
SMILES
COc1cc(O)c(Cl)c(C)c1-c1cc(O)c(Cl)c2cc3c(c(O)c12)C(=O)c1c(O)c(Cl)c(O)c(Cl)c1C3(C)C
Aliases
BDBM50522754 (preferred) Naphthacemycin B12 (source_name) BDBM50522754 (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:BDBM50522754 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50522754 Open - 10.1016/j.bmcl.2019.05.055 PMID: 31153806
PubChem CID155522749 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(Cl)c2cc3c(c(O)c12)C(=O)c1c(O)c(Cl)c(O)c(Cl)c1C3(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059108/BDB059108.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059108/BDB059108.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059108/BDB059108.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059108/BDB059108.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059108/BDB059108.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50522754 IC50 5880 nM Low DOI: 10.1016/j.bmcl.2019.05.055
PMID: 31153806 		1