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BDBM43360

E3L002153
Internal ID: BDB002153
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002153/BDB002153.sdf
Basic Properties
Compound ID
E3L002153
Internal ID
BDB002153
Molecular formula
C17H20N6O4S
Molecular weight
404.452000
Exact mass
404.126674
XLogP
1.1778
TPSA
124.9100
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
EC50 unknown 12340.00000000 nM
1 activity record(s) imported
InChIKey
KOKDVHCQXPDERJ-UHFFFAOYSA-N
SMILES
Cc1cc(NC(=O)CSc2nc(C(C)C)nc3c2c(=O)n(C)c(=O)n3C)no1
Aliases
BDBM43360 (preferred) 2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (source_name) BDBM43360 (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:BDBM43360 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43360 Open - 10.7270/Q21J984Z
PubChem CID5310263 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(NC(=O)CSc2nc(C(C)C)nc3c2c(=O)n(C)c(=O)n3C)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002153/BDB002153.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002153/BDB002153.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002153/BDB002153.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002153/BDB002153.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002153/BDB002153.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43360 EC50 12340 nM Low DOI: 10.7270/Q21J984Z 1