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US20230338337, Example 36

E3L031399
Internal ID: BDB031399
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031399/BDB031399.sdf
Basic Properties
Compound ID
E3L031399
Internal ID
BDB031399
Molecular formula
C29H29Cl2NO5S
Molecular weight
574.526000
Exact mass
573.114349
XLogP
5.2948
TPSA
94.9100
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 1.90000000 nM
1 activity record(s) imported
InChIKey
CAFDLQJHZSTDLQ-YWYJHBEMSA-N
SMILES
CC1CC1(O)[C@@]1(c2ccc(Cl)cc2)c2ccc(C(C)(C)O)cc2C(=O)N1Cc1ccc(Cl)cc1S(C)(=O)=O
Aliases
BDBM628563 (preferred) US20230338337, Example 36 (source_name) BDBM628563 (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:BDBM628563 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628563 Open - 10.7270/Q2FJ2MZX
PubChem CID172636747 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CC1(O)[C@@]1(c2ccc(Cl)cc2)c2ccc(C(C)(C)O)cc2C(=O)N1Cc1ccc(Cl)cc1S(C)(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031399/BDB031399.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031399/BDB031399.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031399/BDB031399.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031399/BDB031399.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031399/BDB031399.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628563 IC50 1.9 nM Very high DOI: 10.7270/Q2FJ2MZX 1