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BDBM129963

E3L005465
Internal ID: BDB005465
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005465/BDB005465.sdf
Basic Properties
Compound ID
E3L005465
Internal ID
BDB005465
Molecular formula
C26H22Cl2FN5O3
Molecular weight
542.398000
Exact mass
541.108373
XLogP
5.4290
TPSA
82.2500
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
SGXGJFAKEPHRSK-UHFFFAOYSA-N
SMILES
COc1nn(C)c(=O)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O
Aliases
BDBM129963 (preferred) 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(3-methoxy-1-methyl-6-oxopyridazin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM129963 (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:BDBM129963 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129963 Open - 10.7270/Q29P309G
PubChem CID71680446 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nn(C)c(=O)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005465/BDB005465.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005465/BDB005465.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005465/BDB005465.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005465/BDB005465.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005465/BDB005465.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129963 IC50 22 nM High DOI: 10.7270/Q29P309G 1