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BDBM143454

E3L006206
Internal ID: BDB006206
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006206/BDB006206.sdf
Basic Properties
Compound ID
E3L006206
Internal ID
BDB006206
Molecular formula
C30H28Cl2FN3O4
Molecular weight
584.475000
Exact mass
583.144090
XLogP
6.0975
TPSA
87.8200
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 1.50000000 nM
2 activity record(s) imported
InChIKey
APMMFMOKBQIPHF-UHFFFAOYSA-N
SMILES
COc1ccccc1-n1nc2c(c1C(C)C)C(CC(O)CO)(c1ccc(Cl)cc1)N(c1ccc(F)c(Cl)c1)C2=O
Aliases
BDBM143454 (preferred) 5-(3-Chloro-4-fluorophenyl)-4-(4-chlorophenyl)-4-(2,3-dihydroxypropyl)-2-(2-methoxyphenyl)-3-propan-2-ylpyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM143454 (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:BDBM143454 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143454 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143454 Open - 10.7270/Q2K35SC8
PubChem CID89601665 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1-n1nc2c(c1C(C)C)C(CC(O)CO)(c1ccc(Cl)cc1)N(c1ccc(F)c(Cl)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006206/BDB006206.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006206/BDB006206.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006206/BDB006206.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006206/BDB006206.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006206/BDB006206.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143454 IC50 1.5 nM Very high DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143454 IC50 1525 nM Low DOI: 10.7270/Q2K35SC8 1