< Back to small molecule database

BDBM143592

E3L006262
Internal ID: BDB006262
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006262/BDB006262.sdf
Basic Properties
Compound ID
E3L006262
Internal ID
BDB006262
Molecular formula
C25H22Cl2N6O4
Molecular weight
541.395000
Exact mass
540.107959
XLogP
4.5478
TPSA
115.2300
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 0.17600000 nM
1 activity record(s) imported
InChIKey
LKJGYPXCEQDHSF-UHFFFAOYSA-N
SMILES
COc1ncc(-n2nc3c(c2C(C)C)C(c2ccc(Cl)cc2)N(c2c[nH]c(=O)c(Cl)c2)C3=O)c(OC)n1
Aliases
BDBM143592 (preferred) 5-(5-chloro-6-oxo-1H-pyridin-3-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM143592 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143592 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143592 Open - 10.7270/Q2K35SC8
PubChem CID89601432 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-n2nc3c(c2C(C)C)C(c2ccc(Cl)cc2)N(c2c[nH]c(=O)c(Cl)c2)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006262/BDB006262.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006262/BDB006262.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006262/BDB006262.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006262/BDB006262.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006262/BDB006262.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143592 IC50 0.176 nM Very high DOI: 10.7270/Q2K35SC8 1