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BDBM50273972

E3L050681
Internal ID: BDB050681
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB050681/BDB050681.sdf
Basic Properties
Compound ID
E3L050681
Internal ID
BDB050681
Molecular formula
C18H15N3OS
Molecular weight
321.405000
Exact mass
321.093583
XLogP
3.7274
TPSA
60.1700
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 5
Activity summary
IC50 unknown 58600.00000000 nM
1 activity record(s) imported
InChIKey
SWYVSXNZXNQUKF-UHFFFAOYSA-N
SMILES
NCCc1c2c(c3c4c(c5ccccc5nc14)C=CN3)OCS2
Aliases
BDBM50273972 (preferred) BDBM50273972 (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:BDBM50273972 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50273972 Open - 10.1016/j.bmc.2008.10.024 PMID: 18977148
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCc1c2c(c3c4c(c5ccccc5nc14)C=CN3)OCS2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050681/BDB050681.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050681/BDB050681.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050681/BDB050681.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050681/BDB050681.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050681/BDB050681.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50273972 IC50 58600 nM Low DOI: 10.1016/j.bmc.2008.10.024
PMID: 18977148 		1