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BDBM50012589

E3L043728
Internal ID: BDB043728
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB043728/BDB043728.sdf
Basic Properties
Compound ID
E3L043728
Internal ID
BDB043728
Molecular formula
C22H18Cl2F2N6
Molecular weight
475.330000
Exact mass
474.093806
XLogP
6.3521
TPSA
72.2800
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
APOKXFGOAIBPAE-UHFFFAOYSA-N
SMILES
Fc1ccc(-c2c(-c3nnn[nH]3)nc(C3CCCCC3)n2-c2cccc(Cl)c2F)cc1Cl
Aliases
BDBM50012589 (preferred) 5-[1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazol-4-yl]-2H-tetrazole (source_name) BDBM50012589 (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:BDBM50012589 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50012589 Open - 10.1016/j.bmcl.2014.03.039 PMID: 24704029
PubChem CID67032499 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1ccc(-c2c(-c3nnn[nH]3)nc(C3CCCCC3)n2-c2cccc(Cl)c2F)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043728/BDB043728.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043728/BDB043728.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043728/BDB043728.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043728/BDB043728.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043728/BDB043728.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50012589 IC50 3 nM Very high DOI: 10.1016/j.bmcl.2014.03.039
PMID: 24704029 		1