< Back to small molecule database

US10544132, Example 62

E3L017900
Internal ID: BDB017900
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017900/BDB017900.sdf
Basic Properties
Compound ID
E3L017900
Internal ID
BDB017900
Molecular formula
C30H30Cl2FNO5S
Molecular weight
606.543000
Exact mass
605.120578
XLogP
5.7435
TPSA
93.0600
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 2.30000000 nM
1 activity record(s) imported
InChIKey
PVRYETGYPNIACM-HFOCTHEHSA-N
SMILES
C[S@@+]([O-])c1cc(Cl)ccc1CN1C(=O)c2cc(C(C)(C)O)cc(F)c2[C@]1(OCC1(CO)CC1)c1ccc(Cl)cc1
Aliases
BDBM427115 (preferred) US10544132, Example 62 (source_name) BDBM427115 (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:BDBM427115 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427115 Open - 10.7270/Q27H1N06
PubChem CID154732974 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[S@@+]([O-])c1cc(Cl)ccc1CN1C(=O)c2cc(C(C)(C)O)cc(F)c2[C@]1(OCC1(CO)CC1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017900/BDB017900.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017900/BDB017900.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017900/BDB017900.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017900/BDB017900.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017900/BDB017900.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427115 IC50 2.3 nM Very high DOI: 10.7270/Q27H1N06 1