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BDBM129900

E3L005405
Internal ID: BDB005405
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005405/BDB005405.sdf
Basic Properties
Compound ID
E3L005405
Internal ID
BDB005405
Molecular formula
C27H23Cl2N5O3
Molecular weight
536.419000
Exact mass
535.117795
XLogP
6.0572
TPSA
82.3700
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 1.32000000 nM
1 activity record(s) imported
InChIKey
WTHHEODNHKNNKI-UHFFFAOYSA-N
SMILES
COc1ncc(-c2nc3c(n2C2CC2)C(c2ccc(Cl)cc2)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1
Aliases
BDBM129900 (preferred) 5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-3-cyclopropyl-2-(2,4-dimethoxypyrimidin-5-yl)-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM129900 (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:BDBM129900 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129900 Open - 10.7270/Q29P309G
PubChem CID71679765 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-c2nc3c(n2C2CC2)C(c2ccc(Cl)cc2)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005405/BDB005405.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005405/BDB005405.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005405/BDB005405.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005405/BDB005405.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005405/BDB005405.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129900 IC50 1.32 nM Very high DOI: 10.7270/Q29P309G 1