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BDBM129851

E3L005357
Internal ID: BDB005357
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005357/BDB005357.sdf
Basic Properties
Compound ID
E3L005357
Internal ID
BDB005357
Molecular formula
C30H23ClFN5O2
Molecular weight
539.998000
Exact mass
539.152431
XLogP
6.6197
TPSA
94.9400
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 0.18000000 nM
1 activity record(s) imported
InChIKey
GERLYFGVNAOEIU-UHFFFAOYSA-N
SMILES
COc1ccc(CC#N)cc1-c1nc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cccc(Cl)c1F)C2=O
Aliases
BDBM129851 (preferred) 4-[5-(3-chloro-2-fluorophenyl)-2-[5-(cyanomethyl)-2-methoxyphenyl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile (source_name) BDBM129851 (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:BDBM129851 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129851 Open - 10.7270/Q29P309G
PubChem CID86766941 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CC#N)cc1-c1nc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cccc(Cl)c1F)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005357/BDB005357.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005357/BDB005357.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005357/BDB005357.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005357/BDB005357.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005357/BDB005357.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129851 IC50 0.18 nM Very high DOI: 10.7270/Q29P309G 1