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BDBM50646925

E3L065163
Internal ID: BDB065163
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB065163/BDB065163.sdf
Basic Properties
Compound ID
E3L065163
Internal ID
BDB065163
Molecular formula
C25H17Cl3FN3O3
Molecular weight
532.786000
Exact mass
531.031953
XLogP
6.1564
TPSA
71.0000
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 70.00000000 nM
2 activity record(s) imported
InChIKey
HIUSVJZXJUTUQG-CPJSRVTESA-N
SMILES
CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM50646925 (preferred) ethyl (3R,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-3'-carboxylate (source_name) BDBM50646925 (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:BDBM50646925 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50646925 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646925 Open - 10.7270/Q2TF032P PMID: 39185935
PubChem CID170902608 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065163/BDB065163.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065163/BDB065163.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065163/BDB065163.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065163/BDB065163.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065163/BDB065163.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50646925 IC50 70 nM High DOI: 10.7270/Q2TF032P
PMID: 39185935 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50646925 IC50 80 nM High DOI: 10.7270/Q2TF032P
PMID: 39185935 		1