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BDBM143343

E3L006119
Internal ID: BDB006119
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006119/BDB006119.sdf
Basic Properties
Compound ID
E3L006119
Internal ID
BDB006119
Molecular formula
C25H26ClF2N3O
Molecular weight
457.952000
Exact mass
457.173247
XLogP
6.7340
TPSA
38.1300
HBA / HBD
2 / 0
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 31.00000000 nM
2 activity record(s) imported
InChIKey
XTRBDZDWKLQSPN-UHFFFAOYSA-N
SMILES
CC(C)CCn1nc2c(c1C(C)C)C(c1ccc(F)cc1)N(c1cccc(Cl)c1F)C2=O
Aliases
BDBM143343 (preferred) 5-(3-chloro-2-fluorophenyl)-4-(4-fluorophenyl)-2-(3-methylbutyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM143343 (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:BDBM143343 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143343 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143343 Open - 10.7270/Q2K35SC8
PubChem CID71585685 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)cc1)N(c1cccc(Cl)c1F)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006119/BDB006119.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006119/BDB006119.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006119/BDB006119.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006119/BDB006119.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006119/BDB006119.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143343 IC50 31 nM High DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143343 IC50 12470 nM Low DOI: 10.7270/Q2K35SC8 1