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BDBM129840

E3L005346
Internal ID: BDB005346
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005346/BDB005346.sdf
Basic Properties
Compound ID
E3L005346
Internal ID
BDB005346
Molecular formula
C28H25ClN6O3
Molecular weight
529.000000
Exact mass
528.167666
XLogP
5.5215
TPSA
106.1600
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 4.97000000 nM
1 activity record(s) imported
InChIKey
DIZPOBZOWAGISE-UHFFFAOYSA-N
SMILES
COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2ccc(C#N)cc2C)C3=O)c(OC)n1
Aliases
BDBM129840 (preferred) 4-[4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]-3-methylbenzonitrile (source_name) BDBM129840 (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:BDBM129840 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129840 Open - 10.7270/Q29P309G
PubChem CID71679282 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(c2ccc(C#N)cc2C)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005346/BDB005346.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005346/BDB005346.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005346/BDB005346.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005346/BDB005346.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005346/BDB005346.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129840 IC50 4.97 nM Very high DOI: 10.7270/Q29P309G 1