< Back to small molecule database

BDBM43486

E3L002279
Internal ID: BDB002279
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002279/BDB002279.sdf
Basic Properties
Compound ID
E3L002279
Internal ID
BDB002279
Molecular formula
C21H23N3O7
Molecular weight
429.429000
Exact mass
429.153600
XLogP
0.2985
TPSA
115.7600
HBA / HBD
10 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 1090.00000000 nM
1 activity record(s) imported
InChIKey
YLGLBGPCVQKLMK-SAZGQGMLSA-N
SMILES
COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N=C3N1
Aliases
BDBM43486 (preferred) trimethyl (1S,9R,15S)-4-methoxy-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,13-pentaene-10,11,15-tricarboxylate (source_name) BDBM43486 (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:BDBM43486 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43486 Open - 10.7270/Q21J984Z
PubChem CID16759750 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N=C3N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002279/BDB002279.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002279/BDB002279.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002279/BDB002279.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002279/BDB002279.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002279/BDB002279.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43486 EC50 1090 nM Low DOI: 10.7270/Q21J984Z 1