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US10544132, Example 6

E3L031397
Internal ID: BDB031397
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031397/BDB031397.sdf
Basic Properties
Compound ID
E3L031397
Internal ID
BDB031397
Molecular formula
C29H31Cl2NO5
Molecular weight
544.475000
Exact mass
543.157928
XLogP
5.3988
TPSA
90.2300
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
UUZINBSIYDKSFT-PDIMESBLSA-N
SMILES
C[C@@H](c1ccc(Cl)cc1)N1C(=O)c2cc(C(C)(C)O)ccc2[C@]1(OCC(C)(O)CO)c1ccc(Cl)cc1
Aliases
BDBM628476 (preferred) US10544132, Example 6 (source_name) BDBM628476 (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:BDBM628476 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628476 Open - 10.7270/Q2FJ2MZX
PubChem CID135281509 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](c1ccc(Cl)cc1)N1C(=O)c2cc(C(C)(C)O)ccc2[C@]1(OCC(C)(O)CO)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031397/BDB031397.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031397/BDB031397.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031397/BDB031397.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031397/BDB031397.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031397/BDB031397.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628476 IC50 120 nM Moderate DOI: 10.7270/Q2FJ2MZX 1