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BDBM50350094

E3L053575
Internal ID: BDB053575
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB053575/BDB053575.sdf
Basic Properties
Compound ID
E3L053575
Internal ID
BDB053575
Molecular formula
C23H19Br2Cl2NO3
Molecular weight
588.123000
Exact mass
584.910873
XLogP
8.7004
TPSA
58.5600
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 78000.00000000 nM
1 activity record(s) imported
InChIKey
GJPSQVOGDYUCQD-UHFFFAOYSA-N
SMILES
Cc1ccc(C(C)C)c(Br)c1Oc1ccc(Cl)cc1NC(=O)c1cc(Cl)cc(Br)c1O
Aliases
BDBM50350094 (preferred) 3-bromo-N-[2-(2-bromo-6-methyl-3-propan-2-ylphenoxy)-5-chlorophenyl]-5-chloro-2-hydroxybenzamide (source_name) BDBM50350094 (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:BDBM50350094 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50350094 Open - 10.1021/jm200325s PMID: 21692479
PubChem CID56658116 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(C)C)c(Br)c1Oc1ccc(Cl)cc1NC(=O)c1cc(Cl)cc(Br)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053575/BDB053575.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053575/BDB053575.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053575/BDB053575.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053575/BDB053575.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053575/BDB053575.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50350094 IC50 78000 nM Low DOI: 10.1021/jm200325s
PMID: 21692479 		1