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US9593129, Example 148

E3L013331
Internal ID: BDB013331
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB013331/BDB013331.sdf
Basic Properties
Compound ID
E3L013331
Internal ID
BDB013331
Molecular formula
C27H32Cl2N2O5S
Molecular weight
567.535000
Exact mass
566.140898
XLogP
5.3457
TPSA
94.9900
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 1.00000000 nM
2 activity record(s) imported
InChIKey
QIMIGYBBXNVAKL-CXQACEEJSA-N
SMILES
CC[C@@H](CN1CCCS1(=O)=O)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM299472 (preferred) US9593129, Example 148 (source_name) BDBM299472 (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:BDBM299472 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM299472 Open - 10.7270/Q20P1232
PubChem CID68000723 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](CN1CCCS1(=O)=O)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/BDB013331/BDB013331.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013331/BDB013331.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013331/BDB013331.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013331/BDB013331.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013331/BDB013331.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299472 IC50 1 nM Very high DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299472 IC50 <10 nM Very high DOI: 10.7270/Q20P1232 1