< Back to small molecule database

BDBM143345

E3L006121
Internal ID: BDB006121
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006121/BDB006121.sdf
Basic Properties
Compound ID
E3L006121
Internal ID
BDB006121
Molecular formula
C27H28Cl2FN5O2
Molecular weight
544.458000
Exact mass
543.160409
XLogP
5.9597
TPSA
61.6800
HBA / HBD
3 / 0
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 8.90000000 nM
2 activity record(s) imported
InChIKey
KAKMQHCSBWFALW-UHFFFAOYSA-N
SMILES
CCN1CCN(CCn2nc3c(c2C(C)C)C(c2ccc(Cl)cc2)N(c2cccc(Cl)c2F)C3=O)C1=O
Aliases
BDBM143345 (preferred) 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[2-(3-ethyl-2-oxoimidazolidin-1-yl)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM143345 (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:BDBM143345 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143345 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143345 Open - 10.7270/Q2K35SC8
PubChem CID71585687 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(CCn2nc3c(c2C(C)C)C(c2ccc(Cl)cc2)N(c2cccc(Cl)c2F)C3=O)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006121/BDB006121.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006121/BDB006121.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006121/BDB006121.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006121/BDB006121.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006121/BDB006121.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143345 IC50 8.9 nM Very high DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143345 IC50 32363 nM Low DOI: 10.7270/Q2K35SC8 1