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BDBM50241616

E3L049491
Internal ID: BDB049491
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB049491/BDB049491.sdf
Basic Properties
Compound ID
E3L049491
Internal ID
BDB049491
Molecular formula
C22H21ClN2O5
Molecular weight
428.872000
Exact mass
428.113899
XLogP
4.0966
TPSA
77.4300
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
Ki unknown 780.00000000 nM
3 activity record(s) imported
InChIKey
RKKFQJXGAQWHBZ-YVLHZVERSA-N
SMILES
CCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc(Cl)c1OCC(=O)OC
Aliases
BDBM50241616 (preferred) methyl 2-[2-chloro-6-ethoxy-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate (source_name) BDBM50241616 (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:BDBM50241616 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50241616 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50241616 Open - 10.1016/j.ejmech.2023.115282; 10.1021/acs.jmedchem.7b00912 PMID: 36989812; 28921985
PubChem CID1317466 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(/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/BDB049491/BDB049491.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049491/BDB049491.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049491/BDB049491.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049491/BDB049491.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049491/BDB049491.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50241616 IC50 >1000 nM Moderate DOI: 10.1021/acs.jmedchem.7b00912
PMID: 28921985 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50241616 IC50 847 nM Moderate DOI: 10.1021/acs.jmedchem.7b00912
PMID: 28921985 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50241616 Ki 780 nM Moderate DOI: 10.1016/j.ejmech.2023.115282
PMID: 36989812 		1