< Back to small molecule database

US10576064, Example I-112

E3L018004
Internal ID: BDB018004
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB018004/BDB018004.sdf
Basic Properties
Compound ID
E3L018004
Internal ID
BDB018004
Molecular formula
C37H32Cl2FN3O5
Molecular weight
688.583000
Exact mass
687.170305
XLogP
7.1865
TPSA
88.1800
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
48 / 7
Activity summary
IC50 unknown 3293.00000000 nM
1 activity record(s) imported
InChIKey
VGSXOTBOORJFRS-BNSAVYCWSA-N
SMILES
CCOc1cccc(CN2[C@@H]3CCN(c4ccc(C(=O)OC)cc4)C(=O)[C@@H]3[C@@H](c3cccc(Cl)c3F)[C@@]23C(=O)Nc2cc(Cl)ccc23)c1
Aliases
BDBM431972 (preferred) US10576064, Example I-112 (source_name) BDBM431972 (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:BDBM431972 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM431972 Open - 10.7270/Q2NC63KF
PubChem CID118636475 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cccc(CN2[C@@H]3CCN(c4ccc(C(=O)OC)cc4)C(=O)[C@@H]3[C@@H](c3cccc(Cl)c3F)[C@@]23C(=O)Nc2cc(Cl)ccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018004/BDB018004.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018004/BDB018004.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018004/BDB018004.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018004/BDB018004.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018004/BDB018004.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM431972 IC50 3293 nM Low DOI: 10.7270/Q2NC63KF 1