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BDBM215435

E3L009915
Internal ID: BDB009915
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009915/BDB009915.sdf
Basic Properties
Compound ID
E3L009915
Internal ID
BDB009915
Molecular formula
C30H33Cl2N3O4S
Molecular weight
602.584000
Exact mass
601.156883
XLogP
5.8242
TPSA
90.8100
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 23.00000000 nM
2 activity record(s) imported
InChIKey
PNCDGXOHOAFJKW-DTIFBSDHSA-N
SMILES
CC[C@@H](CN1CCCS1(=O)=O)N1C(=O)[C@@H](Cc2cccc(O)n2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215435 (preferred) 6-[[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)butan-2-yl]-2-oxopiperidin-3-yl]methyl]-1H-pyridin-2-one (source_name) BDBM215435 (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:BDBM215435 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215435 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID58573545 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](CN1CCCS1(=O)=O)N1C(=O)[C@@H](Cc2cccc(O)n2)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/BDB009915/BDB009915.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009915/BDB009915.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009915/BDB009915.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009915/BDB009915.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009915/BDB009915.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215435 IC50 23 nM High DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215435 IC50 23 nM High DOI: 10.7270/Q29022M2 1