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BDBM215364

E3L009846
Internal ID: BDB009846
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009846/BDB009846.sdf
Basic Properties
Compound ID
E3L009846
Internal ID
BDB009846
Molecular formula
C31H39Cl2NO5S
Molecular weight
608.628000
Exact mass
607.192600
XLogP
7.1612
TPSA
91.7500
HBA / HBD
4 / 1
Rotatable bonds
12
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 0.30000000 nM
2 activity record(s) imported
InChIKey
XNDNLVMSNNGZHE-WNNCOPHBSA-N
SMILES
CC[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)CCC(C)C)C2CC2)C1=O
Aliases
BDBM215364 (preferred) 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(3-methylbutylsulfonyl)ethyl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM215364 (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:BDBM215364 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215364 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID68000419 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@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)CCC(C)C)C2CC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009846/BDB009846.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009846/BDB009846.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009846/BDB009846.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009846/BDB009846.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009846/BDB009846.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215364 IC50 0.3 nM Very high DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215364 IC50 0.3 nM Very high DOI: 10.7270/Q29022M2 1