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BDBM144636

E3L006309
Internal ID: BDB006309
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006309/BDB006309.sdf
Basic Properties
Compound ID
E3L006309
Internal ID
BDB006309
Molecular formula
C29H34Cl2FNO5S
Molecular weight
598.564000
Exact mass
597.151878
XLogP
6.6626
TPSA
91.7500
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 0.10000000 nM
2 activity record(s) imported
InChIKey
IHUMWHKQAVMWCV-HXZUPTHJSA-N
SMILES
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1
Aliases
BDBM144636 (preferred) 2-((3R,5R,6S)-1-((S)-2-(tert-Butylsulfonyl)-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl)acetic acid (source_name) BDBM144636 (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:BDBM144636 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM144636 Open - 10.1021/jm501550p PMID: 25384157
PubChem CID86731830 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006309/BDB006309.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006309/BDB006309.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006309/BDB006309.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006309/BDB006309.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006309/BDB006309.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM144636 IC50 0.1 nM Very high DOI: 10.1021/jm501550p
PMID: 25384157 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM144636 IC50 16 nM High DOI: 10.1021/jm501550p
PMID: 25384157 		1