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BDBM143438

E3L006193
Internal ID: BDB006193
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006193/BDB006193.sdf
Basic Properties
Compound ID
E3L006193
Internal ID
BDB006193
Molecular formula
C28H22Cl2FN3O2
Molecular weight
522.407000
Exact mass
521.107311
XLogP
7.2624
TPSA
47.3600
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 8.50000000 nM
2 activity record(s) imported
InChIKey
RSKWVWWNOULHKJ-UHFFFAOYSA-N
SMILES
COc1ccccc1-n1nc2c(c1C1CC1)C(c1ccc(Cl)cc1C)N(c1cccc(Cl)c1F)C2=O
Aliases
BDBM143438 (preferred) 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-cyclopropyl-2-(2-methoxyphenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM143438 (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:BDBM143438 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143438 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143438 Open - 10.7270/Q2K35SC8
PubChem CID89601892 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1-n1nc2c(c1C1CC1)C(c1ccc(Cl)cc1C)N(c1cccc(Cl)c1F)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006193/BDB006193.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006193/BDB006193.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006193/BDB006193.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006193/BDB006193.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006193/BDB006193.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143438 IC50 8.5 nM Very high DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143438 IC50 14444 nM Low DOI: 10.7270/Q2K35SC8 1