< Back to small molecule database

BDBM215330

E3L009813
Internal ID: BDB009813
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009813/BDB009813.sdf
Basic Properties
Compound ID
E3L009813
Internal ID
BDB009813
Molecular formula
C29H36Cl2N2O5S
Molecular weight
595.589000
Exact mass
594.172199
XLogP
6.0281
TPSA
103.7800
HBA / HBD
4 / 2
Rotatable bonds
11
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 0.90000000 nM
1 activity record(s) imported
InChIKey
SGABWWOKAQTLPY-YZAAKKIPSA-N
SMILES
CC[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N([C@H](CNS(=O)(=O)C(C)C)C2CC2)C1=O
Aliases
BDBM215330 (preferred) 2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(propan-2-ylsulfonylamino)ethyl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM215330 (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:BDBM215330 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215330 Open - 10.7270/Q29022M2
PubChem CID117656795 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N([C@H](CNS(=O)(=O)C(C)C)C2CC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009813/BDB009813.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009813/BDB009813.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009813/BDB009813.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009813/BDB009813.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009813/BDB009813.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215330 IC50 0.9 nM Very high DOI: 10.7270/Q29022M2 1