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BDBM143372

E3L006136
Internal ID: BDB006136
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006136/BDB006136.sdf
Basic Properties
Compound ID
E3L006136
Internal ID
BDB006136
Molecular formula
C30H34Cl2N4O3
Molecular weight
569.533000
Exact mass
568.200796
XLogP
6.0533
TPSA
78.6700
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 3.10000000 nM
2 activity record(s) imported
InChIKey
DZWXCJZDTKKTNU-UHFFFAOYSA-N
SMILES
CC(=O)N1CCC(O)(Cn2nc3c(c2C(C)C)C(c2ccc(Cl)cc2C)N(c2cc(Cl)ccc2C)C3=O)CC1
Aliases
BDBM143372 (preferred) 2-[(1-acetyl-4-hydroxypiperidin-4-yl)methyl]-4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM143372 (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:BDBM143372 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143372 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143372 Open - 10.7270/Q2K35SC8
PubChem CID71585982 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC(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/BDB006136/BDB006136.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006136/BDB006136.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006136/BDB006136.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006136/BDB006136.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006136/BDB006136.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143372 IC50 3.1 nM Very high DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143372 IC50 11900 nM Low DOI: 10.7270/Q2K35SC8 1