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BDBM143404

E3L006160
Internal ID: BDB006160
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006160/BDB006160.sdf
Basic Properties
Compound ID
E3L006160
Internal ID
BDB006160
Molecular formula
C30H35Cl2N5O2
Molecular weight
568.549000
Exact mass
567.216781
XLogP
6.8259
TPSA
61.6800
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 1.60000000 nM
2 activity record(s) imported
InChIKey
YOXSWOWVTGKRRI-UHFFFAOYSA-N
SMILES
Cc1cc(Cl)ccc1C1c2c(nn(CC3CCCN3C(=O)N(C)C)c2C(C)C)C(=O)N1c1cc(Cl)ccc1C
Aliases
BDBM143404 (preferred) 2-[[4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide (source_name) BDBM143404 (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:BDBM143404 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143404 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143404 Open - 10.7270/Q2K35SC8
PubChem CID78122348 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cl)ccc1C1c2c(nn(CC3CCCN3C(=O)N(C)C)c2C(C)C)C(=O)N1c1cc(Cl)ccc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006160/BDB006160.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006160/BDB006160.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006160/BDB006160.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006160/BDB006160.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006160/BDB006160.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143404 IC50 1.6 nM Very high DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143404 IC50 4858 nM Low DOI: 10.7270/Q2K35SC8 1