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BDBM143433

E3L006188
Internal ID: BDB006188
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006188/BDB006188.sdf
Basic Properties
Compound ID
E3L006188
Internal ID
BDB006188
Molecular formula
C24H22Cl2FN3O2
Molecular weight
474.363000
Exact mass
473.107311
XLogP
5.6470
TPSA
58.3600
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 5.60000000 nM
2 activity record(s) imported
InChIKey
KVQBAECCFMFALF-UHFFFAOYSA-N
SMILES
Cc1cc(Cl)ccc1C1c2c(nn(CCO)c2C2CCC2)C(=O)N1c1cccc(Cl)c1F
Aliases
BDBM143433 (preferred) 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-cyclobutyl-2-(2-hydroxyethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM143433 (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:BDBM143433 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143433 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143433 Open - 10.7270/Q2K35SC8
PubChem CID89601455 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cl)ccc1C1c2c(nn(CCO)c2C2CCC2)C(=O)N1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006188/BDB006188.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006188/BDB006188.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006188/BDB006188.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006188/BDB006188.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006188/BDB006188.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143433 IC50 5.6 nM Very high DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143433 IC50 20670 nM Low DOI: 10.7270/Q2K35SC8 1