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US11236047, Example 171

E3L023502
Internal ID: BDB023502
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023502/BDB023502.sdf
Basic Properties
Compound ID
E3L023502
Internal ID
BDB023502
Molecular formula
C28H27Cl2FN2O4S
Molecular weight
577.505000
Exact mass
576.105262
XLogP
5.5397
TPSA
85.7200
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 130.00000000 nM
2 activity record(s) imported
InChIKey
BMDCWINLUAOPGG-GOGSRFGOSA-N
SMILES
C[S+]([O-])C1(CO[C@]2(c3ccc(Cl)cc3)c3c(F)cc(C(C)(C)O)cc3C(=O)N2Cc2ccc(Cl)cn2)CC1
Aliases
BDBM535343 (preferred) US11236047, Example 171 (source_name) BDBM535343 (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:BDBM535343 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535343 Open - 10.7270/Q2XD14WT
PubChem CID135282711 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[S+]([O-])C1(CO[C@]2(c3ccc(Cl)cc3)c3c(F)cc(C(C)(C)O)cc3C(=O)N2Cc2ccc(Cl)cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023502/BDB023502.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023502/BDB023502.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023502/BDB023502.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023502/BDB023502.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023502/BDB023502.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535343 IC50 140 nM Moderate DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535343 IC50 130 nM Moderate DOI: 10.7270/Q2XD14WT 1