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BDBM143497

E3L006230
Internal ID: BDB006230
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006230/BDB006230.sdf
Basic Properties
Compound ID
E3L006230
Internal ID
BDB006230
Molecular formula
C21H18Cl2FN3O
Molecular weight
418.299000
Exact mass
417.081096
XLogP
5.9029
TPSA
48.9900
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 110.00000000 nM
2 activity record(s) imported
InChIKey
NFPQHOKNWHJKMC-UHFFFAOYSA-N
SMILES
CC(C)(C)c1[nH]nc2c1C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O
Aliases
BDBM143497 (preferred) 3-Tert-butyl-5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM143497 (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:BDBM143497 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143497 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143497 Open - 10.7270/Q2K35SC8
PubChem CID89601617 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1[nH]nc2c1C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006230/BDB006230.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006230/BDB006230.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006230/BDB006230.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006230/BDB006230.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006230/BDB006230.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143497 IC50 110 nM Moderate DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143497 IC50 88402 nM Low DOI: 10.7270/Q2K35SC8 1