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BDBM50084659

E3L045520
Internal ID: BDB045520
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045520/BDB045520.sdf
Basic Properties
Compound ID
E3L045520
Internal ID
BDB045520
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 22000.00000000 nM
1 activity record(s) imported
InChIKey
UICKPIYIRFGAGL-UHFFFAOYSA-N
SMILES
O=C(Nc1cc(Cl)ccc1Oc1ccc2ccccc2c1Cl)c1cc(Cl)cc(Br)c1O
Aliases
BDBM50084659 (preferred) 3-bromo-5-chloro-N-{5-chloro-2-[(1-chloronaphthalen-2-yl)oxy]phenyl}-2-hydroxybenzamide (source_name) BDBM50084659 (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:BDBM50084659 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50084659 Open - 10.1021/jm200325s PMID: 21692479
PubChem CID482198 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cc(Cl)ccc1Oc1ccc2ccccc2c1Cl)c1cc(Cl)cc(Br)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045520/BDB045520.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045520/BDB045520.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045520/BDB045520.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045520/BDB045520.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045520/BDB045520.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50084659 IC50 22000 nM Low DOI: 10.1021/jm200325s
PMID: 21692479 		1