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BDBM129798

E3L005306
Internal ID: BDB005306
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005306/BDB005306.sdf
Basic Properties
Compound ID
E3L005306
Internal ID
BDB005306
Molecular formula
C29H25ClN4O2
Molecular weight
496.998000
Exact mass
496.166604
XLogP
6.7229
TPSA
71.1500
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 0.19000000 nM
1 activity record(s) imported
InChIKey
NRKWZUWZDDWWOK-UHFFFAOYSA-N
SMILES
COc1ccccc1-c1nc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cc(Cl)ccc1C)C2=O
Aliases
BDBM129798 (preferred) 4-[5-(5-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile (source_name) BDBM129798 (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:BDBM129798 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129798 Open - 10.7270/Q29P309G
PubChem CID86766905 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1-c1nc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cc(Cl)ccc1C)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005306/BDB005306.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005306/BDB005306.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005306/BDB005306.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005306/BDB005306.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005306/BDB005306.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129798 IC50 0.19 nM Very high DOI: 10.7270/Q29P309G 1