< Back to small molecule database

US10544132, Example 137

E3L017973
Internal ID: BDB017973
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017973/BDB017973.sdf
Basic Properties
Compound ID
E3L017973
Internal ID
BDB017973
Molecular formula
C33H35Cl2FN2O5
Molecular weight
629.556000
Exact mass
628.190706
XLogP
6.4203
TPSA
90.3100
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 0.57000000 nM
1 activity record(s) imported
InChIKey
ZKUGFHUACFYRES-JEFWXSHNSA-N
SMILES
CC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1)C2(OC)c1ccc(Cl)cc1)C1CCN(CCC(=O)O)CC1
Aliases
BDBM427196 (preferred) US10544132, Example 137 (source_name) BDBM427196 (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:BDBM427196 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427196 Open - 10.7270/Q27H1N06
PubChem CID154733018 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1)C2(OC)c1ccc(Cl)cc1)C1CCN(CCC(=O)O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017973/BDB017973.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017973/BDB017973.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017973/BDB017973.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017973/BDB017973.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017973/BDB017973.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427196 IC50 0.57 nM Very high DOI: 10.7270/Q27H1N06 1