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BDBM215302

E3L009785
Internal ID: BDB009785
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009785/BDB009785.sdf
Basic Properties
Compound ID
E3L009785
Internal ID
BDB009785
Molecular formula
C29H30Cl2N2O5S2
Molecular weight
621.608000
Exact mass
620.097319
XLogP
6.3502
TPSA
103.7800
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 0.20000000 nM
1 activity record(s) imported
InChIKey
NIXWEXNCFVDWBK-JWAZIOJDSA-N
SMILES
C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CNS(=O)(=O)c2cccs2)C2CC2)C1=O
Aliases
BDBM215302 (preferred) 2-((3R,5R,6S)-5-(3-Chlorophenyl)-6-(4-chlorophenyl)-1-((S)-1-cyclopropyl-2-(thiophene-2-sulfonamido)ethyl)-3-methyl-2-oxopiperidin-3-yl)acetic acid (source_name) BDBM215302 (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:BDBM215302 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215302 Open - 10.7270/Q29022M2
PubChem CID68001175 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CNS(=O)(=O)c2cccs2)C2CC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009785/BDB009785.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009785/BDB009785.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009785/BDB009785.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009785/BDB009785.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009785/BDB009785.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215302 IC50 0.2 nM Very high DOI: 10.7270/Q29022M2 1