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BDBM143344

E3L006120
Internal ID: BDB006120
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006120/BDB006120.sdf
Basic Properties
Compound ID
E3L006120
Internal ID
BDB006120
Molecular formula
C25H25ClF3N3O
Molecular weight
475.942000
Exact mass
475.163825
XLogP
6.8731
TPSA
38.1300
HBA / HBD
2 / 0
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 17.00000000 nM
2 activity record(s) imported
InChIKey
QVUQZJZBURHSLW-UHFFFAOYSA-N
SMILES
CC(C)CCn1nc2c(c1C(C)C)C(c1ccc(F)c(F)c1)N(c1cccc(Cl)c1F)C2=O
Aliases
BDBM143344 (preferred) 5-(3-chloro-2-fluorophenyl)-4-(3,4-difluorophenyl)-2-(3-methylbutyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM143344 (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:BDBM143344 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143344 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143344 Open - 10.7270/Q2K35SC8
PubChem CID71585686 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CCn1nc2c(c1C(C)C)C(c1ccc(F)c(F)c1)N(c1cccc(Cl)c1F)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006120/BDB006120.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006120/BDB006120.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006120/BDB006120.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006120/BDB006120.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006120/BDB006120.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143344 IC50 17 nM High DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143344 IC50 6568 nM Low DOI: 10.7270/Q2K35SC8 1