< Back to small molecule database

BDBM50008761

E3L043536
Internal ID: BDB043536
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB043536/BDB043536.sdf
Basic Properties
Compound ID
E3L043536
Internal ID
BDB043536
Molecular formula
C28H36Cl2N2O5S2
Molecular weight
615.645000
Exact mass
614.144270
XLogP
5.3373
TPSA
114.6100
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 1.10000000 nM
2 activity record(s) imported
InChIKey
OGTCBKWJBDPSAX-PAHOUZJPSA-N
SMILES
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CS(N)(=O)=O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM50008761 (preferred) [(3S,5R,6S)-1-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methanesulfonamide (source_name) BDBM50008761 (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:BDBM50008761 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50008761 Open - 10.1021/jm401911v PMID: 24601644
PubChem CID90655380 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CS(N)(=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/BDB043536/BDB043536.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043536/BDB043536.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043536/BDB043536.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043536/BDB043536.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043536/BDB043536.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50008761 IC50 1.1 nM Very high DOI: 10.1021/jm401911v
PMID: 24601644 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50008761 IC50 14 nM High DOI: 10.1021/jm401911v
PMID: 24601644 		1