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BDBM143483

E3L006226
Internal ID: BDB006226
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006226/BDB006226.sdf
Basic Properties
Compound ID
E3L006226
Internal ID
BDB006226
Molecular formula
C28H26Cl2N4O3
Molecular weight
537.447000
Exact mass
536.138196
XLogP
6.7729
TPSA
69.4800
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 0.92600000 nM
3 activity record(s) imported
InChIKey
DDNUWIGTTWWNTD-UHFFFAOYSA-N
SMILES
COc1cnc(Cl)cc1N1C(=O)c2nn(-c3ccccc3OC)c(C(C)C)c2C1c1ccc(Cl)cc1C
Aliases
BDBM143483 (preferred) 5-(2-chloro-5-methoxy-4-pyridinyl)-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM143483 (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:BDBM143483 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143483 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143483 Open - 10.7270/Q2K35SC8
PubChem CID89601657 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(Cl)cc1N1C(=O)c2nn(-c3ccccc3OC)c(C(C)C)c2C1c1ccc(Cl)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006226/BDB006226.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006226/BDB006226.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006226/BDB006226.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006226/BDB006226.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006226/BDB006226.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143483 IC50 2.1 nM Very high DOI: 10.7270/Q2K35SC8 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143483 IC50 0.926 nM Very high DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143483 IC50 1496 nM Low DOI: 10.7270/Q2K35SC8 1