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BDBM43388

E3L002181
Internal ID: BDB002181
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002181/BDB002181.sdf
Basic Properties
Compound ID
E3L002181
Internal ID
BDB002181
Molecular formula
C24H24N2O6
Molecular weight
436.464000
Exact mass
436.163436
XLogP
3.4692
TPSA
110.8000
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
32 / 2
Activity summary
EC50 unknown 4340.00000000 nM
3 activity record(s) imported
InChIKey
IFBXZGNMQKYVQK-WXUKJITCSA-N
SMILES
CCOC(=O)/C=C/C(=O)Nc1ccccc1-c1ccccc1NC(=O)/C=C/C(=O)OCC
Aliases
BDBM43388 (preferred) ethyl (E)-4-[2-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-enoate (source_name) BDBM43388 (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:BDBM43388 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43388 Open - 10.7270/Q21J984Z; 10.7270/Q2KW5DG0; 10.7270/Q2G73C3D
PubChem CID5730500 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)/C=C/C(=O)Nc1ccccc1-c1ccccc1NC(=O)/C=C/C(=O)OCC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002181/BDB002181.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002181/BDB002181.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002181/BDB002181.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002181/BDB002181.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002181/BDB002181.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43388 EC50 1319510 nM Low DOI: 10.7270/Q2KW5DG0 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43388 EC50 9930 nM Low DOI: 10.7270/Q2G73C3D 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43388 EC50 4340 nM Low DOI: 10.7270/Q21J984Z 1