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BDBM50350093

E3L053574
Internal ID: BDB053574
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB053574/BDB053574.sdf
Basic Properties
Compound ID
E3L053574
Internal ID
BDB053574
Molecular formula
C23H13BrCl3NO3
Molecular weight
537.624000
Exact mass
534.914438
XLogP
8.3127
TPSA
58.5600
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 123000.00000000 nM
1 activity record(s) imported
InChIKey
BZXXEWBDJLNOJL-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(Oc2cc3ccccc3cc2Br)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
Aliases
BDBM50350093 (preferred) N-[4-(3-bromonaphthalen-2-yl)oxy-3-chlorophenyl]-3,5-dichloro-2-hydroxybenzamide (source_name) BDBM50350093 (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:BDBM50350093 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50350093 Open - 10.1021/jm200325s PMID: 21692479
PubChem CID56665040 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(Oc2cc3ccccc3cc2Br)c(Cl)c1)c1cc(Cl)cc(Cl)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053574/BDB053574.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053574/BDB053574.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053574/BDB053574.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053574/BDB053574.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053574/BDB053574.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50350093 IC50 123000 nM Low DOI: 10.1021/jm200325s
PMID: 21692479 		1