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BDBM129907

E3L005412
Internal ID: BDB005412
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005412/BDB005412.sdf
Basic Properties
Compound ID
E3L005412
Internal ID
BDB005412
Molecular formula
C29H27ClN6O3
Molecular weight
543.027000
Exact mass
542.183316
XLogP
5.8299
TPSA
106.1600
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 0.33000000 nM
1 activity record(s) imported
InChIKey
MOLXVXMZBSTFPY-UHFFFAOYSA-N
SMILES
COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(C#N)cc2C)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1
Aliases
BDBM129907 (preferred) 4-[5-(5-chloro-2-methylphenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]-3-methylbenzonitrile (source_name) BDBM129907 (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:BDBM129907 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129907 Open - 10.7270/Q29P309G
PubChem CID71679933 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(C#N)cc2C)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005412/BDB005412.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005412/BDB005412.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005412/BDB005412.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005412/BDB005412.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005412/BDB005412.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129907 IC50 0.33 nM Very high DOI: 10.7270/Q29P309G 1