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BDBM50403526

E3L055201
Internal ID: BDB055201
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055201/BDB055201.sdf
Basic Properties
Compound ID
E3L055201
Internal ID
BDB055201
Molecular formula
C21H19ClN2O6
Molecular weight
430.844000
Exact mass
430.093164
XLogP
3.6381
TPSA
86.6600
HBA / HBD
7 / 0
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 2300.00000000 nM
2 activity record(s) imported
InChIKey
MQZLCRARJKZBGT-SXGWCWSVSA-N
SMILES
COOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc(Cl)c1OCC(=O)OC
Aliases
BDBM50403526 (preferred) methyl 2-[2-chloro-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-6-methylperoxyphenoxy]acetate (source_name) BDBM50403526 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50403526 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50403526 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50403526 Open - 10.7270/Q2DV1Q2X PMID: 34286973
PubChem CID171344769 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc(Cl)c1OCC(=O)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055201/BDB055201.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055201/BDB055201.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055201/BDB055201.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055201/BDB055201.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055201/BDB055201.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50403526 EC50 26000 nM Low DOI: 10.7270/Q2DV1Q2X
PMID: 34286973 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50403526 EC50 2300 nM Low DOI: 10.7270/Q2DV1Q2X
PMID: 34286973 		1