< Back to small molecule database

BDBM215357

E3L009839
Internal ID: BDB009839
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009839/BDB009839.sdf
Basic Properties
Compound ID
E3L009839
Internal ID
BDB009839
Molecular formula
C32H33Cl2NO5S
Molecular weight
614.591000
Exact mass
613.145650
XLogP
7.1742
TPSA
91.7500
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 1.60000000 nM
2 activity record(s) imported
InChIKey
PFUOTILZZCICAE-XDFGCPGZSA-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)c2ccccc2)C2CC2)C1=O
Aliases
BDBM215357 (preferred) 2-[(3R,5R,6S)-1-[(1S)-2-(benzenesulfonyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM215357 (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:BDBM215357 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215357 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID67998856 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)c2ccccc2)C2CC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009839/BDB009839.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009839/BDB009839.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009839/BDB009839.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009839/BDB009839.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009839/BDB009839.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215357 IC50 1.6 nM Very high DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215357 IC50 1.6 nM Very high DOI: 10.7270/Q29022M2 1