< Back to small molecule database

BDBM50436682

E3L056091
Internal ID: BDB056091
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB056091/BDB056091.sdf
Basic Properties
Compound ID
E3L056091
Internal ID
BDB056091
Molecular formula
C28H32Cl2FN3O3
Molecular weight
548.486000
Exact mass
547.180475
XLogP
4.9124
TPSA
90.4600
HBA / HBD
4 / 4
Rotatable bonds
4
Heavy atoms / rings
37 / 5
Activity summary
Ki unknown 0.44000000 nM
3 activity record(s) imported
InChIKey
MZBOZBMARIQZGX-GRRGFIRHSA-N
SMILES
CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2C[C@@](C)(O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
Aliases
BDBM50436682 (preferred) BDBM50436682 (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:BDBM50436682 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50436682 Open - 10.1021/jm4005708; 10.7270/Q2DZ0DHP PMID: 23786219; 34153839
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2C[C@@](C)(O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056091/BDB056091.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056091/BDB056091.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056091/BDB056091.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056091/BDB056091.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056091/BDB056091.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50436682 IC50 6.8 nM Very high DOI: 10.1021/jm4005708
PMID: 23786219 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50436682 Ki 0.44 nM Very high DOI: 10.7270/Q2DZ0DHP
PMID: 34153839 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50436682 Ki 0.44 nM Very high DOI: 10.1021/jm4005708
PMID: 23786219 		1