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BDBM143339

E3L006115
Internal ID: BDB006115
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006115/BDB006115.sdf
Basic Properties
Compound ID
E3L006115
Internal ID
BDB006115
Molecular formula
C26H6Cl2FN3O
Molecular weight
466.258000
Exact mass
464.987195
XLogP
4.7454
TPSA
38.1300
HBA / HBD
2 / 0
Rotatable bonds
5
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 4.80000000 nM
1 activity record(s) imported
InChIKey
SSWCUWGPDZDRDD-UHFFFAOYSA-N
SMILES
[C][C]([C])c1c2c(nn1[C][C]=C([C])[C])C(=O)N(c1cccc(Cl)c1F)[C]2c1ccc(Cl)cc1[C]
Aliases
BDBM143339 (preferred) BDBM143339 (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:BDBM143339 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143339 Open - 10.7270/Q2K35SC8
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C][C]([C])c1c2c(nn1[C][C]=C([C])[C])C(=O)N(c1cccc(Cl)c1F)[C]2c1ccc(Cl)cc1[C] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006115/BDB006115.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006115/BDB006115.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006115/BDB006115.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006115/BDB006115.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006115/BDB006115.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143339 IC50 4.8 nM Very high DOI: 10.7270/Q2K35SC8 1