< Back to small molecule database

BDBM215320

E3L009803
Internal ID: BDB009803
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009803/BDB009803.sdf
Basic Properties
Compound ID
E3L009803
Internal ID
BDB009803
Molecular formula
C31H33Cl2N3O5S
Molecular weight
630.594000
Exact mass
629.151798
XLogP
6.1714
TPSA
107.8800
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 0.20000000 nM
1 activity record(s) imported
InChIKey
NPCJFISSBFPCIE-WNNCOPHBSA-N
SMILES
C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CN(c2cccnc2)S(C)(=O)=O)C2CC2)C1=O
Aliases
BDBM215320 (preferred) 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-[methylsulfonyl(pyridin-3-yl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM215320 (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:BDBM215320 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215320 Open - 10.7270/Q29022M2
PubChem CID58573666 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CN(c2cccnc2)S(C)(=O)=O)C2CC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009803/BDB009803.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009803/BDB009803.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009803/BDB009803.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009803/BDB009803.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009803/BDB009803.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215320 IC50 0.2 nM Very high DOI: 10.7270/Q29022M2 1