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BDBM215319

E3L009802
Internal ID: BDB009802
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009802/BDB009802.sdf
Basic Properties
Compound ID
E3L009802
Internal ID
BDB009802
Molecular formula
C33H33Cl2N3O5S
Molecular weight
654.616000
Exact mass
653.151798
XLogP
7.3272
TPSA
99.3500
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 0.30000000 nM
1 activity record(s) imported
InChIKey
ZZKNRHXOWVNNEF-CARYDLSXSA-N
SMILES
[C-]#[N+]c1cccc(N(C[C@H](C2CC2)N2C(=O)[C@@](C)(CC(=O)O)C[C@H](c3cccc(Cl)c3)[C@H]2c2ccc(Cl)cc2)S(C)(=O)=O)c1
Aliases
BDBM215319 (preferred) 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(3-isocyano-N-methylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM215319 (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:BDBM215319 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215319 Open - 10.7270/Q29022M2
PubChem CID58573724 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C-]#[N+]c1cccc(N(C[C@H](C2CC2)N2C(=O)[C@@](C)(CC(=O)O)C[C@H](c3cccc(Cl)c3)[C@H]2c2ccc(Cl)cc2)S(C)(=O)=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009802/BDB009802.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009802/BDB009802.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009802/BDB009802.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009802/BDB009802.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009802/BDB009802.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215319 IC50 0.3 nM Very high DOI: 10.7270/Q29022M2 1