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BDBM50271660

E3L050585
Internal ID: BDB050585
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB050585/BDB050585.sdf
Basic Properties
Compound ID
E3L050585
Internal ID
BDB050585
Molecular formula
C18H16N2O3S
Molecular weight
340.404000
Exact mass
340.088163
XLogP
4.5743
TPSA
82.4500
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 35000.00000000 nM
1 activity record(s) imported
InChIKey
FTEFWKWWPUHYIB-UHFFFAOYSA-N
SMILES
Cc1ccc(C)c(-c2csc(Nc3ccc(O)c(C(=O)O)c3)n2)c1
Aliases
BDBM50271660 (preferred) 5-[[4-(2,5-Dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-hydroxybenzoic acid (source_name) BDBM50271660 (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:BDBM50271660 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50271660 Open - 10.1016/j.bmcl.2018.03.087 PMID: 29628326
PubChem CID695891 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C)c(-c2csc(Nc3ccc(O)c(C(=O)O)c3)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050585/BDB050585.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050585/BDB050585.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050585/BDB050585.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050585/BDB050585.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050585/BDB050585.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50271660 IC50 35000 nM Low DOI: 10.1016/j.bmcl.2018.03.087
PMID: 29628326 		1