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BDBM215241

E3L009726
Internal ID: BDB009726
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009726/BDB009726.sdf
Basic Properties
Compound ID
E3L009726
Internal ID
BDB009726
Molecular formula
C29H36Cl2N2O5S
Molecular weight
595.589000
Exact mass
594.172199
XLogP
6.1243
TPSA
94.9900
HBA / HBD
4 / 1
Rotatable bonds
11
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 44.00000000 nM
1 activity record(s) imported
InChIKey
NTYBAEOVGORHFO-OCAOGGMISA-N
SMILES
CC[C@@H](CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@](C)(CCC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215241 (preferred) 3-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]propanoic acid (source_name) BDBM215241 (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:BDBM215241 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215241 Open - 10.7270/Q29022M2
PubChem CID58573289 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@](C)(CCC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009726/BDB009726.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009726/BDB009726.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009726/BDB009726.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009726/BDB009726.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009726/BDB009726.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215241 IC50 44 nM High DOI: 10.7270/Q29022M2 1