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BDBM50271655

E3L050580
Internal ID: BDB050580
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB050580/BDB050580.sdf
Basic Properties
Compound ID
E3L050580
Internal ID
BDB050580
Molecular formula
C17H12Br2N2O3S
Molecular weight
484.169000
Exact mass
481.893537
XLogP
5.5421
TPSA
71.4500
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 44000.00000000 nM
1 activity record(s) imported
InChIKey
IMHUYGLYFIQMJO-UHFFFAOYSA-N
SMILES
O=C(O)COc1ccc(Br)cc1-c1csc(Nc2ccc(Br)cc2)n1
Aliases
BDBM50271655 (preferred) {4-Bromo-2-[2-(4-bromoanilino)-1,3-thiazol-4-yl]phenoxy}acetic acid (source_name) BDBM50271655 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9BQA1 WDR77;MEP50;WD45;HKMT1069;Nbla10071
Methylosome protein WDR77		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50271655 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50271655 Open - 10.1016/j.bmcl.2018.03.087 PMID: 29628326
PubChem CID1238323 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)COc1ccc(Br)cc1-c1csc(Nc2ccc(Br)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050580/BDB050580.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050580/BDB050580.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050580/BDB050580.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050580/BDB050580.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050580/BDB050580.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50271655 IC50 44000 nM Low DOI: 10.1016/j.bmcl.2018.03.087
PMID: 29628326 		1