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US10981898, Example 17

E3L020771
Internal ID: BDB020771
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB020771/BDB020771.sdf
Basic Properties
Compound ID
E3L020771
Internal ID
BDB020771
Molecular formula
C28H25Cl2N3O3
Molecular weight
522.432000
Exact mass
521.127297
XLogP
6.0178
TPSA
78.4500
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 3.80000000 nM
4 activity record(s) imported
InChIKey
COYLYTVXALVFKT-MUUNZHRXSA-N
SMILES
CC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OCc1cn[nH]c1)c1ccc(Cl)cc1
Aliases
BDBM492921 (preferred) US10981898, Example 17 (source_name) BDBM492921 (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:BDBM492921 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM492921 Open - 10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX; 10.7270/Q2154M5V
PubChem CID135281433 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OCc1cn[nH]c1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020771/BDB020771.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020771/BDB020771.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020771/BDB020771.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020771/BDB020771.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020771/BDB020771.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM492921 IC50 63 nM High DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM492921 IC50 63 nM High DOI: 10.7270/Q2154M5V 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM492921 IC50 3.8 nM Very high DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM492921 IC50 63 nM High DOI: 10.7270/Q2XD14WT 1