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BDBM43478

E3L002271
Internal ID: BDB002271
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002271/BDB002271.sdf
Basic Properties
Compound ID
E3L002271
Internal ID
BDB002271
Molecular formula
C9H11N3OS2
Molecular weight
241.341000
Exact mass
241.034354
XLogP
1.9645
TPSA
41.6300
HBA / HBD
6 / 0
Rotatable bonds
3
Heavy atoms / rings
15 / 2
Activity summary
EC50 unknown 100.00000000 nM
3 activity record(s) imported
InChIKey
IIINLXGWSVXPIL-NTMALXAHSA-N
SMILES
CN(C)c1n/c(=N/Cc2ccco2)ss1
Aliases
BDBM43478 (preferred) BDBM43478 (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:BDBM43478 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43478 Open - 10.7270/Q21J984Z; 10.7270/Q2KW5DG0; 10.7270/Q2G73C3D
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1n/c(=N/Cc2ccco2)ss1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002271/BDB002271.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002271/BDB002271.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002271/BDB002271.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002271/BDB002271.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002271/BDB002271.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43478 EC50 100 nM High DOI: 10.7270/Q2KW5DG0 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43478 EC50 200 nM Moderate DOI: 10.7270/Q2G73C3D 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43478 EC50 260 nM Moderate DOI: 10.7270/Q21J984Z 1