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BDBM50053218

E3L044979
Internal ID: BDB044979
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB044979/BDB044979.sdf
Basic Properties
Compound ID
E3L044979
Internal ID
BDB044979
Molecular formula
C29H38Cl2N2O5S
Molecular weight
597.605000
Exact mass
596.187849
XLogP
6.2278
TPSA
94.9900
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
39 / 3
Activity summary
IC50 unknown 0.40000000 nM
1 activity record(s) imported
InChIKey
SHXYGCUDYSCVPN-HIJQLYNKSA-N
SMILES
CCN(C)S(=O)(=O)C[C@@H](N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)C(C)(C)C
Aliases
BDBM50053218 (preferred) 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[ethyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM50053218 (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:BDBM50053218 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50053218 Open - 10.1016/j.bmcl.2014.06.073 PMID: 25042256
PubChem CID118709134 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(C)S(=O)(=O)C[C@@H](N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044979/BDB044979.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044979/BDB044979.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044979/BDB044979.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044979/BDB044979.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044979/BDB044979.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50053218 IC50 0.4 nM Very high DOI: 10.1016/j.bmcl.2014.06.073
PMID: 25042256 		1