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BDBM129954

E3L005457
Internal ID: BDB005457
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005457/BDB005457.sdf
Basic Properties
Compound ID
E3L005457
Internal ID
BDB005457
Molecular formula
C29H26Cl2FN3O3
Molecular weight
554.449000
Exact mass
553.133525
XLogP
7.3886
TPSA
67.5900
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 0.21000000 nM
1 activity record(s) imported
InChIKey
WPBMVRLEKQLMCW-UHFFFAOYSA-N
SMILES
COc1ccc(C(C)O)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O
Aliases
BDBM129954 (preferred) 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[5-(1-hydroxyethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM129954 (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:BDBM129954 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129954 Open - 10.7270/Q29P309G
PubChem CID86767005 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(C)O)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005457/BDB005457.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005457/BDB005457.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005457/BDB005457.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005457/BDB005457.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005457/BDB005457.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129954 IC50 0.21 nM Very high DOI: 10.7270/Q29P309G 1