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BDBM50237737

E3L049316
Internal ID: BDB049316
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB049316/BDB049316.sdf
Basic Properties
Compound ID
E3L049316
Internal ID
BDB049316
Molecular formula
C29H27Cl2FN4O4S
Molecular weight
617.530000
Exact mass
616.111410
XLogP
5.0670
TPSA
130.3900
HBA / HBD
5 / 4
Rotatable bonds
4
Heavy atoms / rings
41 / 6
Activity summary
Ki unknown 63.00000000 nM
2 activity record(s) imported
InChIKey
IBJSBVHUFOBFRG-ZLZBJJAKSA-N
SMILES
NS(=O)(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1
Aliases
BDBM50237737 (preferred) BDBM50237737 (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:BDBM50237737 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50237737 Open - 10.1021/acs.jmedchem.6b01665 PMID: 28339198
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NS(=O)(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049316/BDB049316.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049316/BDB049316.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049316/BDB049316.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049316/BDB049316.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049316/BDB049316.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50237737 IC50 256 nM Moderate DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50237737 Ki 63 nM High DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1