< Back to small molecule database

BDBM129966

E3L005468
Internal ID: BDB005468
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005468/BDB005468.sdf
Basic Properties
Compound ID
E3L005468
Internal ID
BDB005468
Molecular formula
C28H24ClF2N7O2
Molecular weight
563.996000
Exact mass
563.164807
XLogP
5.5487
TPSA
100.1700
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 0.08000000 nM
1 activity record(s) imported
InChIKey
LUZOCJAWBOFFDE-UHFFFAOYSA-N
SMILES
COc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)C(c1ccc(C#N)c(F)c1)N(c1cccc(Cl)c1F)C2=O
Aliases
BDBM129966 (preferred) 4-[5-(3-chloro-2-fluorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]-2-fluorobenzonitrile (source_name) BDBM129966 (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:BDBM129966 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129966 Open - 10.7270/Q29P309G
PubChem CID86767013 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)C(c1ccc(C#N)c(F)c1)N(c1cccc(Cl)c1F)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005468/BDB005468.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005468/BDB005468.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005468/BDB005468.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005468/BDB005468.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005468/BDB005468.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129966 IC50 0.08 nM Very high DOI: 10.7270/Q29P309G 1