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BDBM43481

E3L002274
Internal ID: BDB002274
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002274/BDB002274.sdf
Basic Properties
Compound ID
E3L002274
Internal ID
BDB002274
Molecular formula
C13H14N4O2S
Molecular weight
290.348000
Exact mass
290.083747
XLogP
-1.3341
TPSA
65.9600
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
EC50 unknown 2240.00000000 nM
1 activity record(s) imported
InChIKey
BOPKOOPFDUKJCB-UHFFFAOYSA-N
SMILES
O=C1N=c2ccccc2=C1NNC(=S)N1CCOCC1
Aliases
BDBM43481 (preferred) BDBM43481 (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:BDBM43481 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43481 Open - 10.7270/Q21J984Z
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1N=c2ccccc2=C1NNC(=S)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002274/BDB002274.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002274/BDB002274.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002274/BDB002274.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002274/BDB002274.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002274/BDB002274.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43481 EC50 2240 nM Low DOI: 10.7270/Q21J984Z 1