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BDBM129793

E3L005301
Internal ID: BDB005301
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005301/BDB005301.sdf
Basic Properties
Compound ID
E3L005301
Internal ID
BDB005301
Molecular formula
C25H22Cl2N6O3
Molecular weight
525.396000
Exact mass
524.113044
XLogP
5.3898
TPSA
95.2600
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 1.02000000 nM
1 activity record(s) imported
InChIKey
GFQXHOAAJQSTAS-UHFFFAOYSA-N
SMILES
COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cncc(Cl)c2)C3=O)c(OC)n1
Aliases
BDBM129793 (preferred) 4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM129793 (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:BDBM129793 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129793 Open - 10.7270/Q29P309G
PubChem CID71678944 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cncc(Cl)c2)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005301/BDB005301.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005301/BDB005301.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005301/BDB005301.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005301/BDB005301.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005301/BDB005301.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129793 IC50 1.02 nM Very high DOI: 10.7270/Q29P309G 1