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BDBM50350095

E3L053576
Internal ID: BDB053576
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB053576/BDB053576.sdf
Basic Properties
Compound ID
E3L053576
Internal ID
BDB053576
Molecular formula
C23H14Cl3NO3
Molecular weight
458.728000
Exact mass
457.003926
XLogP
7.5502
TPSA
58.5600
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 120000.00000000 nM
1 activity record(s) imported
InChIKey
UOMPUZXCBIRZNV-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(Oc2ccc3ccccc3c2)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
Aliases
BDBM50350095 (preferred) 3,5-dichloro-N-(3-chloro-4-naphthalen-2-yloxyphenyl)-2-hydroxybenzamide (source_name) BDBM50350095 (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:BDBM50350095 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50350095 Open - 10.1021/jm200325s PMID: 21692479
PubChem CID53387188 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(Oc2ccc3ccccc3c2)c(Cl)c1)c1cc(Cl)cc(Cl)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053576/BDB053576.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053576/BDB053576.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053576/BDB053576.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053576/BDB053576.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053576/BDB053576.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50350095 IC50 120000 nM Low DOI: 10.1021/jm200325s
PMID: 21692479 		1