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BDBM129863

E3L005369
Internal ID: BDB005369
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005369/BDB005369.sdf
Basic Properties
Compound ID
E3L005369
Internal ID
BDB005369
Molecular formula
C26H21ClFN7O2
Molecular weight
517.952000
Exact mass
517.142929
XLogP
4.9258
TPSA
122.9500
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 106.00000000 nM
1 activity record(s) imported
InChIKey
FELBVMGPWDVNJS-OAQYLSRUSA-N
SMILES
COc1nc(N)ncc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(C#N)cc1)N(c1cccc(Cl)c1F)C2=O
Aliases
BDBM129863 (preferred) 4-[(4R)-2-(2-amino-4-methoxypyrimidin-5-yl)-5-(3-chloro-2-fluorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile (source_name) BDBM129863 (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:BDBM129863 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129863 Open - 10.7270/Q29P309G
PubChem CID86766950 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(N)ncc1-c1nc2c(n1C(C)C)[C@@H](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/BDB005369/BDB005369.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005369/BDB005369.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005369/BDB005369.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005369/BDB005369.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005369/BDB005369.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129863 IC50 106 nM Moderate DOI: 10.7270/Q29P309G 1