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BDBM215386

E3L009868
Internal ID: BDB009868
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009868/BDB009868.sdf
Basic Properties
Compound ID
E3L009868
Internal ID
BDB009868
Molecular formula
C27H33Cl2NO4S
Molecular weight
538.537000
Exact mass
537.150735
XLogP
6.4673
TPSA
80.6700
HBA / HBD
3 / 1
Rotatable bonds
9
Heavy atoms / rings
35 / 3
Activity summary
IC50 unknown 1.90000000 nM
4 activity record(s) imported
InChIKey
ZMOJZMJYTFNKSG-LWQDZIKHSA-N
SMILES
CC[C@@H](C[S@@+]([O-])C(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215386 (preferred) 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-1-[(R)-propan-2-ylsulfinyl]butan-2-yl]piperidin-3-yl]acetic acid (source_name) BDBM215386 (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:BDBM215386 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215386 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID58573361 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](C[S@@+]([O-])C(C)C)N1C(=O)[C@@](C)(CC(=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/BDB009868/BDB009868.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009868/BDB009868.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009868/BDB009868.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009868/BDB009868.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009868/BDB009868.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215386 IC50 2.6 nM Very high DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215386 IC50 1.9 nM Very high DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215386 IC50 2.6 nM Very high DOI: 10.7270/Q29022M2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215386 IC50 1.9 nM Very high DOI: 10.7270/Q29022M2 1