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BDBM143336

E3L006112
Internal ID: BDB006112
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006112/BDB006112.sdf
Basic Properties
Compound ID
E3L006112
Internal ID
BDB006112
Molecular formula
C26H28Cl2FN3O
Molecular weight
488.434000
Exact mass
487.159346
XLogP
7.5567
TPSA
38.1300
HBA / HBD
2 / 0
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 8.80000000 nM
2 activity record(s) imported
InChIKey
XJYPRHQKEZFLER-UHFFFAOYSA-N
SMILES
Cc1cc(Cl)ccc1C1c2c(nn(CCC(C)C)c2C(C)C)C(=O)N1c1cccc(Cl)c1F
Aliases
BDBM143336 (preferred) 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(3-methylbutyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM143336 (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:BDBM143336 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143336 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143336 Open - 10.7270/Q2K35SC8
PubChem CID71585578 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cl)ccc1C1c2c(nn(CCC(C)C)c2C(C)C)C(=O)N1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006112/BDB006112.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006112/BDB006112.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006112/BDB006112.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006112/BDB006112.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006112/BDB006112.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143336 IC50 8.8 nM Very high DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143336 IC50 35145 nM Low DOI: 10.7270/Q2K35SC8 1