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BDBM43351

E3L002144
Internal ID: BDB002144
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002144/BDB002144.sdf
Basic Properties
Compound ID
E3L002144
Internal ID
BDB002144
Molecular formula
C18H21N3O5
Molecular weight
359.382000
Exact mass
359.148121
XLogP
1.3179
TPSA
99.6400
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
26 / 2
Activity summary
EC50 unknown 170.00000000 nM
1 activity record(s) imported
InChIKey
VWNURLMOQLQHOD-UHFFFAOYSA-N
SMILES
COc1ccc(CCNC(=O)COC(=O)c2cnc(C)cn2)cc1OC
Aliases
BDBM43351 (preferred) [2-[2-(3,4-Dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate (source_name) BDBM43351 (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:BDBM43351 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43351 Open - 10.7270/Q21J984Z
PubChem CID2356467 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CCNC(=O)COC(=O)c2cnc(C)cn2)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002144/BDB002144.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002144/BDB002144.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002144/BDB002144.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002144/BDB002144.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002144/BDB002144.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43351 EC50 170 nM Moderate DOI: 10.7270/Q21J984Z 1