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BDBM50563977

E3L060702
Internal ID: BDB060702
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060702/BDB060702.sdf
Basic Properties
Compound ID
E3L060702
Internal ID
BDB060702
Molecular formula
C19H19Br2N3O4S
Molecular weight
545.253000
Exact mass
542.946301
XLogP
4.7260
TPSA
81.1800
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
29 / 2
Activity summary
IC50 unknown 58300.00000000 nM
1 activity record(s) imported
InChIKey
BWWCPTJDCGETQL-LSHDLFTRSA-N
SMILES
CCOC(=O)c1ccc(NC(=S)N/N=C/c2cc(OC)c(OC)c(Br)c2Br)cc1
Aliases
BDBM50563977 (preferred) ethyl 4-[[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate (source_name) BDBM50563977 (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:BDBM50563977 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50563977 Open - 10.1021/acs.jmedchem.8b01946 PMID: 30844273
PubChem CID162675751 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1ccc(NC(=S)N/N=C/c2cc(OC)c(OC)c(Br)c2Br)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060702/BDB060702.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060702/BDB060702.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060702/BDB060702.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060702/BDB060702.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060702/BDB060702.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50563977 IC50 58300 nM Low DOI: 10.1021/acs.jmedchem.8b01946
PMID: 30844273 		1