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BDBM129911

E3L005416
Internal ID: BDB005416
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005416/BDB005416.sdf
Basic Properties
Compound ID
E3L005416
Internal ID
BDB005416
Molecular formula
C25H23Cl2FN6O2
Molecular weight
529.403000
Exact mass
528.124358
XLogP
4.5092
TPSA
96.9400
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 0.42000000 nM
1 activity record(s) imported
InChIKey
WQOKGGNJPHAUGI-UHFFFAOYSA-N
SMILES
COc1nc(N)ncc1C1=NC2C(=O)N(c3cccc(Cl)c3F)C(c3ccc(Cl)cc3)C2N1C(C)C
Aliases
BDBM129911 (preferred) 2-(2-amino-4-methoxypyrimidin-5-yl)-5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-3-propan-2-yl-4,6a-dihydro-3aH-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM129911 (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:BDBM129911 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129911 Open - 10.7270/Q29P309G
PubChem CID86766974 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(N)ncc1C1=NC2C(=O)N(c3cccc(Cl)c3F)C(c3ccc(Cl)cc3)C2N1C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005416/BDB005416.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005416/BDB005416.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005416/BDB005416.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005416/BDB005416.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005416/BDB005416.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129911 IC50 0.42 nM Very high DOI: 10.7270/Q29P309G 1