< Back to small molecule database

BDBM143405

E3L006161
Internal ID: BDB006161
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006161/BDB006161.sdf
Basic Properties
Compound ID
E3L006161
Internal ID
BDB006161
Molecular formula
C29H32Cl2N4O2
Molecular weight
539.507000
Exact mass
538.190232
XLogP
6.6908
TPSA
58.4400
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 1.50000000 nM
2 activity record(s) imported
InChIKey
JZFAHAGJOFEDPR-UHFFFAOYSA-N
SMILES
CC(=O)N1CCCC1Cn1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O
Aliases
BDBM143405 (preferred) 2-[(1-acetylpyrrolidin-2-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) BDBM143405 (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:BDBM143405 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143405 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143405 Open - 10.7270/Q2K35SC8
PubChem CID78122349 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCCC1Cn1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006161/BDB006161.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006161/BDB006161.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006161/BDB006161.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006161/BDB006161.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006161/BDB006161.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143405 IC50 1.5 nM Very high DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143405 IC50 5105 nM Low DOI: 10.7270/Q2K35SC8 1