< Back to small molecule database

BDBM170319

E3L007398
Internal ID: BDB007398
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007398/BDB007398.sdf
Basic Properties
Compound ID
E3L007398
Internal ID
BDB007398
Molecular formula
C28H28Cl2FN3O4S
Molecular weight
592.520000
Exact mass
591.116161
XLogP
4.0004
TPSA
110.6900
HBA / HBD
6 / 5
Rotatable bonds
9
Heavy atoms / rings
39 / 5
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
WHKHDURMIVZMPI-USJLZIQHSA-N
SMILES
O=C(NCC[C@H](O)CO)[C@@H]1N[C@H](CCc2cccs2)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1
Aliases
BDBM170319 (preferred) BDBM170319 (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:BDBM170319 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM170319 Open - 10.7270/Q2DF6Q0S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCC[C@H](O)CO)[C@@H]1N[C@H](CCc2cccs2)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007398/BDB007398.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007398/BDB007398.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007398/BDB007398.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007398/BDB007398.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007398/BDB007398.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM170319 IC50 >1000 nM Moderate DOI: 10.7270/Q2DF6Q0S 1