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US10544132, Example 74

E3L017912
Internal ID: BDB017912
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017912/BDB017912.sdf
Basic Properties
Compound ID
E3L017912
Internal ID
BDB017912
Molecular formula
C33H31Cl2FN4O6S
Molecular weight
701.604000
Exact mass
700.132539
XLogP
4.6645
TPSA
144.8200
HBA / HBD
7 / 2
Rotatable bonds
10
Heavy atoms / rings
47 / 6
Activity summary
IC50 unknown 0.50000000 nM
2 activity record(s) imported
InChIKey
YLXVSCUQMYZKFT-ZQWAWDFXSA-N
SMILES
Cn1cc([C@](C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cc2S(C)(=O)=O)[C@@]3(OCC2(C(N)=O)CC2)c2ccc(Cl)cc2)cn1
Aliases
BDBM427127 (preferred) US10544132, Example 74 (source_name) BDBM427127 (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:BDBM427127 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427127 Open - 10.7270/Q27H1N06; 10.7270/Q2154M5V
PubChem CID154732984 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc([C@](C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cc2S(C)(=O)=O)[C@@]3(OCC2(C(N)=O)CC2)c2ccc(Cl)cc2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017912/BDB017912.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017912/BDB017912.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017912/BDB017912.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017912/BDB017912.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017912/BDB017912.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427127 IC50 0.5 nM Very high DOI: 10.7270/Q2154M5V 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427127 IC50 0.5 nM Very high DOI: 10.7270/Q27H1N06 1