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US11236047, Example 193

E3L023543
Internal ID: BDB023543
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023543/BDB023543.sdf
Basic Properties
Compound ID
E3L023543
Internal ID
BDB023543
Molecular formula
C30H25Cl2FN4O4S
Molecular weight
627.525000
Exact mass
626.095760
XLogP
5.3790
TPSA
118.6400
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 0.77000000 nM
3 activity record(s) imported
InChIKey
AOSVVLGOJNFRNH-FUJFQHJFSA-N
SMILES
CC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OCC1(C(N)=O)CC1)c1ccc(Cl)cc1)c1cscn1
Aliases
BDBM535398 (preferred) US11236047, Example 193 (source_name) BDBM535398 (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:BDBM535398 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535398 Open - 10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX
PubChem CID135282546 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OCC1(C(N)=O)CC1)c1ccc(Cl)cc1)c1cscn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023543/BDB023543.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023543/BDB023543.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023543/BDB023543.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023543/BDB023543.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023543/BDB023543.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535398 IC50 3.3 nM Very high DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535398 IC50 3.3 nM Very high DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535398 IC50 0.77 nM Very high DOI: 10.7270/Q2XD14WT 1