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BDBM143446

E3L006201
Internal ID: BDB006201
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006201/BDB006201.sdf
Basic Properties
Compound ID
E3L006201
Internal ID
BDB006201
Molecular formula
C32H32Cl2FN3O4
Molecular weight
612.529000
Exact mass
611.175390
XLogP
7.7894
TPSA
65.8200
HBA / HBD
5 / 0
Rotatable bonds
10
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 5.20000000 nM
2 activity record(s) imported
InChIKey
JRKKFIPIACRKRQ-UHFFFAOYSA-N
SMILES
COCCCOc1cc(Cl)ccc1C1(C)c2c(nn(-c3ccccc3OC)c2C(C)C)C(=O)N1c1cccc(Cl)c1F
Aliases
BDBM143446 (preferred) 5-(3-Chloro-2-fluorophenyl)-4-[4-chloro-2-(3-methoxypropoxy)phenyl]-2-(2-methoxyphenyl)-4-methyl-3-propan-2-ylpyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM143446 (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:BDBM143446 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143446 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143446 Open - 10.7270/Q2K35SC8
PubChem CID91801036 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cc(Cl)ccc1C1(C)c2c(nn(-c3ccccc3OC)c2C(C)C)C(=O)N1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006201/BDB006201.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006201/BDB006201.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006201/BDB006201.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006201/BDB006201.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006201/BDB006201.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143446 IC50 5.2 nM Very high DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143446 IC50 5278 nM Low DOI: 10.7270/Q2K35SC8 1