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BDBM31272

E3L001404
Internal ID: BDB001404
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001404/BDB001404.sdf
Basic Properties
Compound ID
E3L001404
Internal ID
BDB001404
Molecular formula
C19H14N4S
Molecular weight
330.416000
Exact mass
330.093917
XLogP
5.5646
TPSA
50.5000
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
XYTANBRTRZCNAC-UHFFFAOYSA-N
SMILES
c1ccc(C(N=Nc2nc3ccccc3s2)c2ccccn2)cc1
Aliases
BDBM31272 (preferred) 1,3-Benzothiazol-2-yl-[phenyl(pyridin-2-yl)methyl]diazene (source_name) BDBM31272 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM31272 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31272 Open - 10.1016/j.bmcl.2009.04.124 PMID: 19457663
PubChem CID91896126 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(C(N=Nc2nc3ccccc3s2)c2ccccn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001404/BDB001404.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001404/BDB001404.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001404/BDB001404.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001404/BDB001404.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001404/BDB001404.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31272 IC50 25000 nM Low DOI: 10.1016/j.bmcl.2009.04.124
PMID: 19457663 		1