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BDBM143465

E3L006213
Internal ID: BDB006213
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006213/BDB006213.sdf
Basic Properties
Compound ID
E3L006213
Internal ID
BDB006213
Molecular formula
C32H32Cl2N4O3
Molecular weight
591.539000
Exact mass
590.185146
XLogP
7.3795
TPSA
67.6700
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 0.19500000 nM
3 activity record(s) imported
InChIKey
RCVRAHVEDDYMCE-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)N(C)C)cc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O
Aliases
BDBM143465 (preferred) 3-[4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-4-methoxy-N,N-dimethylbenzamide (source_name) BDBM143465 (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:BDBM143465 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143465 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143465 Open - 10.7270/Q2K35SC8
PubChem CID89601774 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)N(C)C)cc1-n1nc2c(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/BDB006213/BDB006213.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006213/BDB006213.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006213/BDB006213.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006213/BDB006213.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006213/BDB006213.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143465 IC50 2.1 nM Very high DOI: 10.7270/Q2K35SC8 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143465 IC50 0.195 nM Very high DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143465 IC50 501 nM Moderate DOI: 10.7270/Q2K35SC8 1