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BDBM129858

E3L005364
Internal ID: BDB005364
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005364/BDB005364.sdf
Basic Properties
Compound ID
E3L005364
Internal ID
BDB005364
Molecular formula
C32H30ClN5O4
Molecular weight
584.076000
Exact mass
583.198632
XLogP
6.2235
TPSA
110.3400
HBA / HBD
7 / 0
Rotatable bonds
8
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 1.62000000 nM
1 activity record(s) imported
InChIKey
ZIFLFKDGLAKUMD-UHFFFAOYSA-N
SMILES
CCOC(=O)Cc1cnc(OC)c(-c2nc3c(n2C(C)C)C(c2ccc(C#N)cc2)N(c2cc(Cl)ccc2C)C3=O)c1
Aliases
BDBM129858 (preferred) ethyl 2-[5-[5-(5-chloro-2-methylphenyl)-4-(4-cyanophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]acetate (source_name) BDBM129858 (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:BDBM129858 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129858 Open - 10.7270/Q29P309G
PubChem CID71679443 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)Cc1cnc(OC)c(-c2nc3c(n2C(C)C)C(c2ccc(C#N)cc2)N(c2cc(Cl)ccc2C)C3=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005364/BDB005364.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005364/BDB005364.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005364/BDB005364.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005364/BDB005364.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005364/BDB005364.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129858 IC50 1.62 nM Very high DOI: 10.7270/Q29P309G 1