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BDBM143360

E3L006129
Internal ID: BDB006129
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006129/BDB006129.sdf
Basic Properties
Compound ID
E3L006129
Internal ID
BDB006129
Molecular formula
C30H33Cl2N5O3
Molecular weight
582.532000
Exact mass
581.196045
XLogP
5.3706
TPSA
78.7500
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 2.90000000 nM
2 activity record(s) imported
InChIKey
YBBQYZSRNHSUCI-UHFFFAOYSA-N
SMILES
CC(=O)N1CCN(C(=O)Cn2nc3c(c2C(C)C)C(c2ccc(Cl)cc2C)N(c2cc(Cl)ccc2C)C3=O)CC1
Aliases
BDBM143360 (preferred) 2-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM143360 (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:BDBM143360 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143360 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143360 Open - 10.7270/Q2K35SC8
PubChem CID71585883 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN(C(=O)Cn2nc3c(c2C(C)C)C(c2ccc(Cl)cc2C)N(c2cc(Cl)ccc2C)C3=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006129/BDB006129.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006129/BDB006129.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006129/BDB006129.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006129/BDB006129.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006129/BDB006129.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143360 IC50 2.9 nM Very high DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143360 IC50 16069 nM Low DOI: 10.7270/Q2K35SC8 1