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US10981898, Example 79

E3L020789
Internal ID: BDB020789
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB020789/BDB020789.sdf
Basic Properties
Compound ID
E3L020789
Internal ID
BDB020789
Molecular formula
C29H24BrCl2FN2O3
Molecular weight
618.330000
Exact mass
616.033138
XLogP
7.2999
TPSA
73.5600
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 2.20000000 nM
1 activity record(s) imported
InChIKey
HONPZSDBHRBCAL-GDLZYMKVSA-N
SMILES
CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1Br)[C@@]2(OCC1(C#N)CC1)c1ccc(Cl)cc1
Aliases
BDBM492977 (preferred) US10981898, Example 79 (source_name) BDBM492977 (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:BDBM492977 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM492977 Open - 10.7270/Q2154M5V
PubChem CID135281574 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)cc1Br)[C@@]2(OCC1(C#N)CC1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020789/BDB020789.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020789/BDB020789.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020789/BDB020789.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020789/BDB020789.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020789/BDB020789.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM492977 IC50 2.2 nM Very high DOI: 10.7270/Q2154M5V 1